Jmol.

___JmolDate="$Date: 2016-07-11 18:22:49 -0500 (Mon, 11 Jul 2016) $"

Jmol.___fullJmolProperties="src/org/jmol/viewer/Jmol.properties"

# THIS IS THE RELEASE BRANCH

# BUG FIXES ONLY, PLEASE

# see also http://chemapps.stolaf.edu/jmol/zip for daily updates

Jmol.___JmolVersion="14.6.1_2016.07.11"

sychronized with Jmol 14.7

bug fix: Jmol SMILES not allowing for insertion-code search

-- adds "^" for insertion code: [G#129^A.*]

JmolVersion="14.6.0_2016.07.06"

bug fix: Jmol can crash on point group calculation for small polyhedra

JmolVersion="14.6.0_2016.06.30"

bug fix: cartoon rendering broken in 2016.06.28

JmolVersion="14.6.0_2016.06.28"

bug fix: using an exporter (write VRML, eg) with cartoonsFancy will break rendering
after that
bug fix: after loading PNGJ data, using write FILE crashes Jmol

JmolVersion="14.6.0_2016.06.23"

bug fix: nn.? and nn.* are not processed properly as float nn.
For example: print (35 == 35.? "yes" : "no") cause script exception

JmolVersion="14.6.0_2016.06.22"

bug fix: compare(a,b,"isomer") does not detect ENANTIOMER (broken in 14.5.5)

bug fix: missing error trap for unsettable property setting
bug fix: load models {0 0 1} ... fails in script compiler

JmolVersion="14.6.0_2016.06.21"

bug fix: x3d export shows partial bond as standard bond

JmolVersion="14.6.0_2016.06.14"

bug fix: reading of protein structure for a group that is not in a polymer causes
null pointer exception

JmolVersion="14.6.0_2016.05.26"

bug fix: set hermiteLevel -4 allows hermite during mouse move but not spinning

bug fix: polyhedron faces not generated correctly when postions are very close
together (still)
bug fix: polyhedron face areas not calculated correctly
JmolVersion="14.6.0_2016.05.24"

bug fix: localization broken due to too-old GNU msgfmt version.

bug fix: splash image not appearing in Jmol application Help...about Jmol
bug fix: Jmol application Help may not appear at all
bug fix: switching out of hermite "fancy" cartoons doesn't actually do that.

code: removing unnecessary J/api/JmolBioMeshRenderer.js

-- when I started working with Java2Script, I thought that
all references to a class had to be removed and an interface used instead
if modularization was to work in JavaScript. But it turns out only "new
Xxx()"
will trigger that request. This might be something I changed in j2sjmol.js
early
on; I cannot remember.

JmolVersion="14.6.0_2016.05.23"

new feature: unitcell reciprocal x.x

-- allows scaling of reciprocal cell, similar to unitcell("reciprocal", x.x)

new feature: write CIF

-- just a very simple CIF file, P1 format
-- allows writing a simple CIF file with changed coordinates after a UNITCELL
command

bug fix: calculate pointgroup polyhedra "xxx" does not work

bug fix: draw pointgroup $xxx does not work for named polyhedra
bug fix: named polyhedra set visibility broken
bug fix: colors light(and dark)grey and light(and dark)gray should be synonymous
bug fix: isosurface SILENT should pass that to readers

popup menu: reorganization of color... submenu

JmolVersion="14.6.0_2016.05.17"
for release

new feature: full implementation of OpenSMILES and OpenSMARTS in Jmol

see http://opensmiles.org and http://www.moldb.net/opensmarts

code: unnecessary org.jmol.util.BNode removed; methods now part of

org.jmol.util.Node

new feature: C13 NMR prediction from http://www.nmrdb.org/service/jsmol13c?

smiles=CCCC
-- although we send MOL file, not SMILES here.
-- actuated with

SHOW NMR H1 // H1 1H H or just SHOW NMR all default to this

SHOW NMR C13 // or C or 13C
SHOW NMR none // close JSpecView

new feature: Jmol now implements a way of indicating atropisomer chirality.

-- measured dihedral angle is clockwise-positive front-to-back, as for Jmol
dihedrals
-- matching with {*}.find("SMILES","...a^nm-a...") where n and m are 1, 2, or 3
indicate first, second, or third, respectively, and indicate which bonds of
 the biaryl bond, as written, are to the reference atoms.
-- for example:

$ load $biphenol
$ connect @{@7|@8} @{@1|@2} atropisomer
$ print {*}.find("SMARTS","c1(O)ccccc1^23-c2c(O)cccc2")

({0:13})

Explained below.

new feature: CONNECT {pair1} {pair2} ATROPISOMER

-- creates a new bond of type atropisomer (bond chirality in biaryl systems)
-- each pair must include the bonded atom and its reference connected atom
-- example:

$ load $biphenol
$ connect @{@7|@8} @{@1|@2} atropisomer
$ getProperty bondinfo[7].type

bondinfo[7].type "atropisomer_23"

new feature: BONDORDER ATROPISOMER_nm

-- not for general use; will be found in state file
-- for example:

select BONDS ({6});

bondOrder atropisomer_23;

new feature: Jmol SMILES bond atropisomerism ^nm- and ^^nm-

-- indicates atropisomerism (bond chirality in biaryl systems)
-- ^ and ^^ for bonds similar to @ and and @@ for atoms
-- n and m are single-digit bond selectors, generally one of 1, 2, or 3
-- n = 1/2/3 means "reference atom is first/second/third bonded
-- ^- and ^^- same as ^22- and ^^22-, respectively
-- example:

$ load $biphenol
$ connect @{@7|@8} @{@1|@2} atropisomer
$ print {*}.find("SMARTS","c1(O)cccc{c1^23-c2}c(O)cccc2")

({1 6})

Here the "^23-" refers to the two carbons with connected oxygen atoms, because
the second
bond listed for the carbon on the left is to the c1(O) atom, and the third bond
listed for
the carbon on the right is to the other c(O) atom. Note that bond numbering
includes the
implicit bond to the atom coming from the atom on its left, which for the second
carbon,
starts with the atropisomeric bond itself, at least in this case.

1*23 1*23
c1(O)ccccc1^23-c2c(O)cccc2

bug fix: MolPRO reader broken

bug fix: Jmol SMILES directive /noaromatic/ should ignore ":" bond type
bug fix: Jmol SMILES directive /aromaticDouble/ not implemented for SMILES
buf fix; Jmol SMARTS measurements should be required to come after branches
bug fix: Jmol SMILES parser should require connection numbers to be placed prior to
branches
bug fix: Jmol SMILES should not allow (.t!50,60,70,80)
bug fix: Jmol SMILES should treat search("[THR.*][THR.*]") should select all atoms
in each group
bug fix: Jmol SMILES should return ({}) not ERROR if no atoms are involved

code: StateCreator and Shape getStateInfo methods simplified and condensed

JmolVersion="14.5.4_2016.04.30"

new feature: 13C Simulated spectra (but without correlation yet)

bug fix: bondorder command broken in 14.1.8_2014.02.17

bug fix: polyhedra COLLAPSED option in conjunction with UNITCELL breaks rendering
bug fix: "axis" keyword dropped from vocabulary, disabling MOVETO AXIS...

JmolVersion="14.5.4_2016.04.25"

new feature: (JavaScript) Jmol.loadFileFromDialog(jmolApplet0)

-- asynchronous file loading on demand
-- can be model file, but can also be script, dssr data - anything
-- can be a local file or a URL
-- see dssr.htm
-- for example:

Jmol.jmolButton("jmolApplet0", [function()
{Jmol.loadFileFromDialog(jmolApplet0)}],"Open File")

new feature: setting DSSR on the fly:

model 1 property dssr "1d66.dssr" // file containing data

model 1 property dssr @{load("1d66.dssr")} // actual data
select iloops

bug fix: show spaceGroup can crash after load ... filter "biomolecule 1"

bug fix: load =1auy.cif {1 1 1} does not complete atoms in unit cell
for files with noncrystallographic symmetry operations (_struct_ncs...)
such as viral capsids

bug fix: load =1auy.cif {1 1 1} filter "BIOMOLECULE 1;*.ca" does not work

code: =xxxx/DSSR path changed to http://dssr-jmol.x3dna.org from

http://x3dna.bio.columbia.edu/dssr

JmolVersion="14.5.4_2016.04.24"

new feature: show chemical xxx where xxx is one of the file types:

alc cdxml cerius charmm cif cml ctx gjf gromacs hyperchem jme
maestro mol mol2 sybyl2 mrv pdb sdf sdf3000 sln smiles xyz

retrieves this information for the currently selected set of atoms

from the the NCI CACTVS Resolver.
 Note that the PDB writer is nonstandard, and "SDF" no longer returns
the 2D mol file, only the 3D mol file.

Can be used as the show() function: x = show("chemical jme")

new feature: print {*}.find("SMILES/hydrogen/") adds hydrogen atoms

feature note: JSME upgraded to JSME_2015-12-06-2

bug fix: NCI switch to using /sdf for 3D rather than 2D, breaks jsv_predict2.html
-- requires converting mrv format to jme:

function getJMEHs() {
var x= show("chemical mrv")
var x2 = x.split('x2="')[2].split('"')[1].split(' ')
var y2 = x.split('y2="')[2].split('"')[1].split(' ')
var el = x.split('elementType="')[2].split('"')[1].split(' ')
var s = '' + {*}.size + ' ' + {*}.bonds.size + ' ' +
el.join(x2).join(y2).join(' ').replace('\n',' ')
var b = x.split("<bond ")
for (var i = 2; i <= b.length; i++) {
var bi = b[i]
var at = bi.split('atomRefs2="')[2].split('"')
[1].replace('a','')
var n = (bi.find('>W<') ? -1 : bi.find('>H<') ? -2 :
bi.split('order="')[2].split('"')[1])
s += ' ' + at + ' ' + n
}
return s
}
load $morphine
x = getJMEHs()
print x

bug fix: show VARIABLES broken

bug fix: after load =xxxx/dssr, selection "naChains" is defined, but it is not an
atom list
bug fix: hyperchem reader may not interpret aromatic correctly
bug fix: show chemical ... will not use the correct structure if it came from NCI
and has been changed via modelKitMode.

code: JmolBioModelSet and BioModel untangled

code: JmolBioModelSet moved to org.jmol.modelsetbio.BioModelSet
code: JmolBioModelSet changed from interface to class
code: unnecessary JmolBioResolver interface removed

JmolVersion="14.5.4_2016.04.23"

FEATURE CHANGE: Jmol 14.5.4_2016.04.23 by default will implement DSSP 2.0 as

described in
Int. J. Mol. Sci. 2014, 15, 7841-7864; doi:10.3390/ijms15057841
and implemented at http://www.cmbi.ru.nl/dssp.html.
This change only affects helices that have bulges, indicating
them
more appropriately as pi helices rather than alpha helices.

The original version of DSSP, "DSSP 1.0" will be available using

 calculate structure DSSP 1.0
show DSSP 1.0
load ... filter "DSSP1"

This change is for 14.5 only, not 14.4, which remains DSSP 1.0

code: unnecessary org.jmol.modelset.JmolBioModel interface removed

code: unnecessary org.jmol.api.DSSPInterface removed
code: DSSP 1.0/2.0 switch in ModelLoader only necessary while 14.4 and 14.5 are
being compiled in parallel

JmolVersion="14.5.4_2016.04.22"

bug fix: on loading, crystallographic file reading fails when applying symmetry
bug fix: on loading, user-defined space groups using Hall symbol fails
bug fix: SHELX reader broken

JmolVersion="14.5.4_2016.04.21"

bug fix: CIF files with missing tags that Jmol needs fail to load at all.
(Not necessarily a bad thing, but it is not supposed to fail so
dramatically.)
bug fix: mmCIF/mmTF reader does not complete symmetry for biomolecules when there
is a lattice.
for example:

load =2tbv.mmtf {1 1 1} filter "biomolecule 1;*.ca"

backbone off; spacefill 200%
color property symop

bug fix: mmCIF, PDB, and mmTF readers with lattice indicated does not show unit
cell

JmolVersion="14.5.4_2016.04.19"

new feature: preliminary MMTF reader

-- MacroMolecular Transmission Format (MMTF, from RTSB)
-- see https://github.com/rcsb/mmtf/blob/master/spec.md#overview
-- binary format for file transfer and molecule construction
-- uses MessagePack binary JSON format
-- entirely experimental; not for general consumption
-- biomolecule processing works
-- DSSP secondary structure is read

*
* JmolData RCSB MMTF (macromolecular transmission format) file reader
*
* see https://github.com/rcsb/mmtf/blob/master/spec.md
*
* /full/ specification as of 2016.4.18 is implemented,including:
*
* reading atoms, bonds, and DSSR secondary structure
*
* load =1f88.mmtf
*
*
* reading space groups and unit cells, and using those as per other readers
 *
* load =1crn.mmtf {1 1 1}
*
* reading bioassemblies (biomolecules) and applying those transformations
*
* load =1auy.mmtf FILTER "biomolecule 1;*.CA,*.P"
*
* reading biomolecules and lattices, and loading course-grained
*
* load =1auy.mmtf {2 2 1} filter "biomolecule 1;bychain";spacefill 30.0; color
property symop
*
*

bug fix: certain viral capsid CIF files will fail to load due to this line: XAU
'(X0)(1-10,21-25)' A,B,C
bug fix: DSSR selection includes too many atoms
bug fix: PSE reader broken in JmolData.jar; no issue with Jmol.jar or JSmol
bug fix: PSE reader for Pymol 1.7.5 files may not set some models visible
bug fix: PSE reader not processing (sele) and related selections

new feature: set window width height

new feature: set window [width height]
new feature: set window "xxx.png"
-- allows programmatic setting of window size (app only)

new feature: getProperty("shapeInfo.echo")

-- a 1-length array (because all shapeInfo results are arrays
-- shapeInfo.echo[0] contains an associative array based on echo names
-- currently only include keys name, imageWidth, imageHeight, and imageFile

$ set echo myecho image 'http://noys3.weizmann.ac.il/a2jb/browse?

sn=testSet/dna-a/pymol.png'
$ print getProperty("shapeInfo.echo[0]")
{
"myecho" :
{
"imageFile" : "http://noys3.weizmann.ac.il/a2jb/browse?sn=testSet/dna-
a/pymol.png"
"imageHeight" : 500
"imageWidth" : 500
"name" : "myecho"
}
}

-- idea is to allow access to image dimensions for any file image

-- for example, for a MacPyMOL session file, because those do not contain width
and height information,
we don't have the width and height we need to recreate the model window and
associated Jmol image,
but we can also read the associated PyMOL-generated PNG file and get the
dimensions that way

load 'xxxx.pse' filter 'DORESIZE;DOCACHE'

set echo myecho image 'xxxx.png'
var a = getProperty('shapeInfo.echo[0].myecho')
set echo myecho off
write PNGJ @{a.imageWidth} @{a.imageHeight} 'xxxx-jmol.png'
 thus temporarily loading the PyMOL image just long enough to get its
dimensions; not actually viewing it

bug fix: SET nihResolverFormat does not work; using "=" does work.
(There should be no reason to set this; Jmol is automatically changing
those to "https".)

JmolVersion="14.5.4_2016.04.14"

bug fix: Jmol 14.5.4_2016.04.13 will fail to read PDB files from scripts
referencing http://www.rcsb.org/pdb/
-- does not affect http://www.rcsb.org/pdb/ligand
-- does not affect load =xxxx or load ==xxx
-- does not affect PNGJ files
-- only affects scripts that specifically reference that site (e.g. state scripts
created prior to 4/13/2016)

bug fix: selection of dssr elements using select within(dssr,"pairs[where...]") is

not working
-- example after fix:
$ load =1d66/dssr
$ print _M.dssr.pairs.select("where bp='G-C'")[1]
{
"DSSR" : "cW-W"
"LW" : "cWW"
"Saenger" : "19-XIX"
"bp" : "G-C"
"index" : 3
"name" : "WC"
"nt1" : "|1|D|DG|3||||"
"nt2" : "|1|E|DC|36||||"
}
$ select within(dssr,"pairs")
773 atoms selected
$ select within(dssr,"pairs[where bp='G-C']")
243 atoms selected
$ select within(dssr,"pairs[where name='WC']")
691 atoms selected

-- Note that this works because SELECT can find unit ids ("|1|E|DC|36||||") in any
string.
For example:

$ select "|1|E|DC|36||||"
19 atoms selected

JmolVersion="14.5.4_2016.04.13"

bug fix: JSmol cannot load RCSB ligand files

bug fix: "axis" unintentionally made reserved word in "14.4.4_2016.03.19"
bug fix: symop(@1 @2) broken
bug fix: symop() taking default unitcell from "current" -- should be that it
REQUIRES a prefix "{xxx}." if @1 or @2 are not indicated and there are
multiple models (because it is a general function, not a script command).

bug fix: models from PyMOL reader do not save atom colors in state when balls are
colored
new feature: "$isosurface1".getProperty("atoms")
-- returns atoms associated with this surface
-- for example, the atoms used to make a molecular surface

new feature: show xxx /yyy

-- filters any SHOW command for lines containing "yyy" (case insensitive)
-- examples:

$ show symop/glide
$ show set/zoom
$ show state/draw
$ show file "test.xyz" /H
$ show file "/remark 900"
$ show variables/sym

FEATURE NOTE: Jmol now has a RELATIVELY COMPLETE set of analysis and visualization

tools for space group symmetry. All standard and magnetic space group operations

are covered. Features are concentrated in four command options and one function:

LOAD .... SPACEGROUP .... UNITCELL ....

SHOW SYMOP ....
DRAW SYMOP ....
DRAW POINTGROUP SPACEGROUP
x = symop(....)

With these features, you can:

-- load any model while applying any actual or conceivable space group or subset
of a space group
-- tabulate all space group operations associated with that model
-- retrieve an associative array indicating all aspects of the operation,
including
point, rotation axis, plane, glide vector, lattice offset vector, and 4x4
matrix
-- visualize all aspects of an operation, including proper and improper
rotations
inversion centers, mirror planes, glide planes, translations, and magnetic
spin time reversal
-- apply any operation to any atom or any point in space
-- given any combination of two atoms or two points in space, determine and/or
depict the operation(s) that relate those to atoms or positions

new feature: symop(3,@3,"atom")

-- returns target atom or atoms

new feature: show symop 3 @3 "atom"

-- shows target atom or atoms

JmolVersion="14.5.4_2016.04.11"

new feature: symop() options:

symop(op)
-- returns the 4x4 matrix representation of this operator
symop(op, atom)
-- returns the point generated by operator op on atom
-- op may be a positive or negative integer indictating the operation (or its
reverse)
to apply from the loaded space group -- for example, symop(3, @1) or symop(-
4, {atomindex=16})
-- op may be a string such as "x+1/2,1/2-y,z" representing a specific generic
operation
symop(atom1, atom2)
-- returns the description of the first of possibly several operations that
take atom1 to atom2, for example:
"2-fold screw axis|translation: 1/2 0 0"
symop(atom1, atom2, n)
-- returns the description of the nth operation that takes atom1 to atom2
symop(...point...)
-- any place an atom can be used in symop(), one can substitute an xyz
coordinate.
-- for example, symop(@1, {1/2 1/2 1/2})
{atomset}.symop(...)
-- when more than one model is loaded, prepending any symop function with an
atom set specifies which
atoms, space group, and unit cell are being referenced. For example,
{2.1}.symop(5) operates only on
atoms in the first model of the second loaded file, using the appropriate
space group and unit cell.
In this way, "@1" will designate one atom only, provided only one model is
showing (using the FRAME/MODEL command).
If only one model has been loaded, there is no need to use this syntax;
symop(...) will do the same.
symop(..., outputType)
-- All uses of symop() and {atomset}.symop() can be extended using a final
parameter that
changes the default output described above to be something else. Options for
outputType include:

"draw" Returns the Jmol script illustrating this operation with DRAW
commands.

$ print symop(3,"draw")
draw ID draw_* delete
draw ID draw_frame1X diameter 0.15{5.5172 1.9683 2.7802}{6.5172 1.9683
2.7802} color red
...

"full" Returns the tab-separated Jones-Faithful string and descriptor for

this operation.

$ print symop(3,"full")
-x,-y,-z(mx,my,mz) Ci: 0 0 0

"lattice" Returns the lattice type associated with the space group involving
this operation.

"list" Specifically when two atoms or points are specified, returns a

string list of all operations
taking the first to the second.

$ print symop(@3,@21,"list")
5 x+1/2,-y+1/2,-z+1/2(-mx,my,mz) 2-fold screw axis|
translation: 1/2 0 0|time-reversed
7 -x+1/2,y+1/2,z+1/2(-mx,my,mz) n-glide plane|translation: 0
1/2 1/2|time-reversed
 Note that this string can be turned into a standard array using
.lines.split("\t",true):

$ print symop(@3,@21,"list").lines.split("\t",true)
[
5
x+1/2,-y+1/2,-z+1/2(-mx,my,mz)
2-fold screw axis|translation: 1/2 0 0|time-reversed
]
[
7
-x+1/2,y+1/2,z+1/2(-mx,my,mz)
n-glide plane|translation: 0 1/2 1/2|time-reversed
]

"array" Returns an associative array that contains critical information

relating to this operation.

$ load =magndata/0.34
$ print symop(3,"array")
{
"inversionCenter" : {0.0 0.0 0.0}
"label" : "Ci: 0 0 0"
"matrix" :
[
[-1.0, 0.0, 0.0, 0.0]
[0.0, -1.0, 0.0, 0.0]
[0.0, 0.0, -1.0, 0.0]
[0.0, 0.0, 0.0, 1.0] ]
"timeReversal" : 1
"xyz" : "-x,-y,-z(mx,my,mz)"
"xyzOriginal" : "-x,-y,-z,m"
}

In addition, all possible keys of this array may be used as well for
outputType. These include:

"axisVector", "cartesianTranslation", "centeringVector",

"fractionalTranslation",
"inversionCenter", "label", "matrix", "plane", "rotationAngle",
"timeReversal", "unitTranslation", "xyz", and "xyzOriginal"

Three of these that may be less than obvious are explained below:

"centeringVector" For operations that are pure lattice translations, returns

the vector
for this centering in fractional coordinates.

"timeReversal" This quantity is 0 for standard space groups. Magnetic

space group
operations also include the possibility of inversion of the
spin
along with any 3D symmetry operation. This inversion
characteristic
is referred to as "time reversal" and takes the value of 1
or -1.

"unitTranslation" Symmetry operations involving two atoms may include an

extra
lattice translation if the two atoms are in different unit
cells.
This translation is above and beyond any fractional lattice
centering
that this operator incorporates for a face- or body-
centered space group.

new feature: show spacegroup/xxxxx

-- selects lines from a space group report similar to the way show state/xxxx
works
-- example:

load =ams/quartz 1
show spacegroup/Class

new feature: show/draw symop @1 @2

-- gives full list of matching symmetry operations
-- example:

$ load =magndata/1.23 {444 555 1} packed

$ show symop @153 @299

1 x+2,y,z2(mx,my,mz) translation: 2 0 -2
5 -x,-y,-z(mx,my,mz) Ci: 0 0 0
11 x+2,-y,-z(-mx,my,mz) 2-fold screw axis|translation: 2 0 0|time-
reversed
15 -x,y,z2(-mx,my,mz) c-glide plane|translation: 0 0 -2|time-reversed

new feature: show/draw symop @1 @2 n

-- shows or draws the nth symmetry operation relating atom 1 to atom 2
-- example:

$ load =magndata/1.23 {444 555 1} packed

$ show symop @153 @299 3

11 x+2,-y,-z(-mx,my,mz) 2-fold screw axis|translation: 2 0 0|time-

reversed

new feature: print pointgroup("spacegroup", @1)

-- analyzes the point group (crystal class) of a crystal.
-- uses three irrational-coordinate points to generate all possible operators
-- creates a map with keys (somewhat variable depending upon axes present):

C2
C3
Ci
Cs
S6
detail
distanceTolerance
linearTolerance
nAtoms
nC2
nC3
nCi
nCn
nCs
 nS6
nSn
nTotal
name
points
principalAxis

new feature: draw SPACEGROUP

-- draws all operations in space group

new feature: draw POINTGROUP SPACEGROUP

-- draws crystal class symmetry operations for a space group
-- uses point group style, with circular planes

new feature: @1.find("crystalClass", pt)

-- generates a list of points based on a model's crystal class (point group)
-- uses @1 just to find the unit cell and space group
-- optional pt is used as a generator (defaults to @1)
-- example:
load =ams/calcite 1
x = @3.find("crystalClass")
print pointgroup(x).name
draw points @x
polyhedra ID p {0 0 0} to @x

bug fix: qchem reader fails to switch to spherical D/F basis for second structure
bug fix: pointGroup secondary axis in yellow is too hard to see -- using "orange"
instead

JmolVersion="14.5.4_2016.04.05b"

bug fix: unitcell primitive for A,B,C-centered lattices rotated 90 degrees from
NRL standard (Michael Mehl, U.S. Naval Research Laboratory)
bug fix: polyhedra COLLAPSED do not have correct normal vectors
bug fix: assocArray.bin() should allow "TRUE" option
bug fix: =mp/24972 not working after switch to https

new feature: adds SHOW SMILES/bio and {*}.find("SMILES/bio") options:

/bio Jmol bioSMILES with header and chain comments
/bionocomments no chain comments (but still one header with comments)
/bioatomcomments full atom comments
/biocovalent indicates covalent S-S crosslinking using ":" notation
/biohbond indicates hydrogen bonds using ":" notation
/biounmatched allows unmatched rings

new feature: SMILES/nonaromatic same as SMILES/noaromatic

JmolVersion="14.5.4_2016.04.03"

bug fix: draw SCALE x.x symop has no effect; good to be able to scale down the
arrow
bug fix: draw symop can fail for second call

JmolVersion="14.5.4_2016.03.31"

bug fix: load $xxxx broken; http://cactus --> https://cactus

bug fix: _geom_bond_distance starting with "." halts CIF file reading

JmolVersion="14.5.4_2016.03.29"
code: ru.po updated (Angel Herraez)

bug fix: SMILES generator still broken in 14.4.4_2016.03.25

bug fix: smiles1.find("SMILES",smiles2) broken in 14.4.3_2016.03.06

new feature: Polyhedra command allows for min and max radius
-- polyhedra 2.8 3.0 @3

bug fix: unitcell PRIMITIVE for rhombohedral groups not implemented

bug fix: unitcell("primitive","R") not implemented

bug fix: WRITE IMAGE with negative width or height should throw a Jmol
ScriptException
bug fix: draw ... [x y] does not position properly with antialias true
bug fix: allow AXES TYPE "" or non-recognized to be same as "abc"
bug fix: AXES TYPE "ab" should also be allowed when offset or center is set
bug fix: labels should not change size when creating images of
different size than screen when angstromsPerInch != 0.
bug fix: if...BREAK|CONTINUE in unbracketed context does not properly
place implicit END IF when TRUE clause is on next line
AND next statement after that is another IF command:
if (xxxx)
break;
if (yyyy)
zzzz;
becomes
if (xxxx) {
break;
if (yyyy) {
zzzz;
}
}
instead of
if (xxxx) {
break;
}
if (yyyy) {
zzzz;
}

JmolVersion="14.5.4_2016.03.25"

new feature: moveto AXIS <a|b|c|-a|-b|-c> coupled with <1|2|3|4>

-- indicates direction of axis ("-a" indicates "a pointing away")
-- and clockwise position 1(top left), 2(top right), 3(bottom right), and 4(bottom
left)
-- defaults a == a1, b == -b1, c == c4
-- slight modification of what was released in 03.21

bug fix: JavaScript Jmol.evaluateVar() does not properly escape JSON strings
bug fix: SMILES generator broken in 03.23

JmolVersion="14.5.4_2016.03.24b"

bug fix: axes/unitcell/boundbox appear 10x too thick after recalling from state
-- broken in JmolVersion="14.5.4_2016.03.21"
bug fix: polyhedra fix for overlapping face triangles
bug fix: magnetic spin vector trail disappears when not vibrating
bug fix: magnetic spin vector trail does not reset if set vectorscale <n> where <n>
is less than current

JmolVersion="14.5.4_2016.03.24"

bug fix: NCI requires stereochemistry to rings to be prior to a branch:

C\1(/C)=C\C=C.C/1=C not C(/C)\1=C\C=C.C/1=C

new feature: x.bin() method allows return of an array listing both the bound and
the count
-- example:

$ print {*}.bonds.length.all.bin(1,2,0.1,TRUE).format("json")
[ [ 1.0,10.0 ],[ 1.1,0.0 ],[ 1.2,0.0 ],[ 1.3,3.0 ],[ 1.4,2.0 ],
[ 1.5,1.0 ],[ 1.6,0.0 ],[ 1.7,0.0 ],[ 1.8,0.0 ],[ 1.9000001,0.0 ] ]

new feature: load =magndata/1.1.37

-- links to the MAGNDATA database at http://webbdcrista1.ehu.es/magndata
-- "magndata", "http://webbdcrista1.ehu.es/magndata/mcif/%FILE.mcif",

new feature: set vectorTrail n

-- adds a trail onto a modulating vector (as for an incommensurate magnetic spin)
-- n trails are made, typically in a fan-like pattern that trails the spinning
vector
load =magndata/1.1.37
set vectortrace 20
set vibrationperiod 2
vibration on

bug fix: saving a state after using LOAD "" (empty quotes)
after pasting data directly into the application creates an unreadable
state

new feature: unitcell ON adds #nnn (international table number) to cell

description if found

bug fix: {*}.find("CHEMICAL","NAMES") only reports one name.

code: more efficient identifying space group

JmolVersion="14.5.4_2016.03.22"

bug fix: select picking invertstereo broken

bug fix: unitcell PRIMITIVE does not work as reported 3/21

bug fix: unitcell("conventional","F") does not work
bug fix: crystal systems with translational symmetry may have duplication of
symmetry operators

JmolVersion="14.5.4_2016.03.21"

new feature: axes OFFSET x.x

-- applies offset of x.x in fractional coordinates in each axis direction
-- AXES OFFSET -0.1 same as AXES CENTER {-0.1 -0.1 -0.1/1}
new feature: expanded unitcell() function
-- adds additional types: "A", "B", "C", "I", "F"
-- default is the lattice type of the model's space group
-- not just cubic; "BCC" is converted to "I"
-- for example:

load =ams/silicon 15 packed // Cmca

draw id "uc" diameter 0.1 unitcell mesh nofill color black
unitcell @{unitcell("primitive")}
color unitcell red
unitcell 0.1
axes unitcell
axes on

new feature: expanded UNITCELL command to include PRIMITIVE option for any space
group

bug fix: SMILES matcher not allowing azulene to be aromatic

bug fix: OpenSMILES matcher not allowing non-chemist Hueckel 4+2 interpretation

bug fix: SMILES generator not adding "-" for biphenyl Ar-Ar bond

bug fix: set picking invertSTEREO does not work on open-ring systems

bug fix: SMARTS [R] matching all atoms

bug fix: dashed lines not visible in measurements, unit cells, and axes

bug fix: axes 0.01 produces thick 20-pixel-wide lines

-- solution was to drop that to 0.001 for this effect

JmolVersion="14.5.4_2016.03.14"

bug fix: Polyhedra with verticies that are also centers of polyhedra for atoms that
were visible
but are no longer visible do not update screen positions properly

JmolVersion="14.5.4_2016.03.13"

new feature: polyhedra POINTS x.y

-- adds variable size spherical points at corners of polyhedra
-- color is that of element, or black

new feature: show SMILES/xxxx

-- xxxx = open, strict, openstrict, mmff94

new feature: show chemical NAME

-- singular "name" gives just the first name; "names" gives full list

new feature: full implementation of OpenSMILES aromatic model

TODO: DOCUMENT-->>>

new feature: {*}.find("SMILES/open")

-- generates OpenSMILES string for selected atoms
-- applies OpenSMILES aromaticity rules for 5-, 6-, and 7-membered rings
-- not chemical -- allows exocyclic c=C bonds and [nH] in 6-membered rings
 -- also adds atom class if property_atomClass is nonzero
-- for example:

$ load $2-butanol
$ @2.property_atomclass=2
$ @3.property_atomclass=3
$ @5.property_atomclass=5
$ print {*}.find("smiles/open")

C[C@H:2]([OH:5])[CH2:3]C

new feature: /open option for smiles.find("SMILES", pattern)

-- applies OpenSMILES model of aromaticity
-- finds aromaticity-normalized pattern "in" aromaticity-normalized smiles
-- can be after SMILES or as beginning of pattern
$ print "OC1=CC(N)=CC=C1".find("SMILES","NC1=CC(O)=CC=C1")
0
$ print "OC1=CC(N)=CC=C1".find("SMILES/open","NC1=CC(O)=CC=C1")
8
$ print "OC1=CC(N)=CC=C1".find("SMILES","/open/NC1=CC(O)=CC=C1")
8

new feature: compare("smile1","/open/smiles2")

-- applies OpenSMILES model of aromaticity
-- checks for match of atom class if present (default value 0 matches "not
present")
-- does aromaticity normalization on both strings
$ print compare("OC1=CC(N)=CC=C1", "NC1=CC(O)=CC=C1", "isomer")
CONSTITUTIONAL ISOMERS
$ print compare("OC1=CC(N)=CC=C1", "/open/NC1=CC(O)=CC=C1", "isomer")
IDENTICAL

new feature: {*}.find("SMILES/strict")

-- generates OpenSMILES string for selected atoms
-- applies standard Hueckel aromaticity rules for 5-, 6-, and 7-membered rings
-- does not allow exocyclic c=C bonds or [nH] in 6-membered rings
-- does not create atom classes
-- also for compare() and search()

new feature: {*}.find("SMILES/open strict")

-- same as just /strict, but also generates atom classes if present as
property_atomClass
-- also for compare() and search()

new feature: {*}.find("SMILES/mmff94")

-- applies a very STRICT, chemically meaningful Hueckel 4+2 Rule
-- adds allowance for only a 1-electron contribution to 6-membered rings (three
double bonds)
-- also for compare() and search()

new feature: optional processing of OpenSMILES [CH2:002] ":<n>" atom class.

-- positive integer value only
-- checks the atom property property_atomclass
-- for SMARTS, [:0] means "without an atomclass"
-- for SMARTS, [!:0] means "any non-zero atomclass"
-- for SMARTS, same as [$(select property_atomclass=n)]
-- only enabled with Jmol SMILES directive "/open/"; otherwise ignored
-- for example:
 $ load $2-butanol
$ show smiles

C[C@H](O)CC

$ @2.property_atomclass=2
$ @3.property_atomclass=3
$ @5.property_atomclass=5

$ select *
15 atoms selected
$ select on search("/open/[:3]")
1 atoms selected
$ select on search("/open/[!:3]")
14 atoms selected
$ select on search("/open/[:0]")
12 atoms selected
$ select on search("/open/[!:0]")
3 atoms selected
$ select on search("/open/[!:3 & !:0]")
2 atoms selected

new feature: UNITCELL TRANSFORM @m4x4

-- direct 4x4 matrix transformation of a unit cell

new feature: calculate symmetry polyhedra {atomset}

-- selectively calculates polyhedra.
-- for example: calculate symmetry polyhedra {polyhedra(4)}

new feature: calculate symmetry polyhedra id

-- selectively calculates polyhedra for a given ID.
-- for example: calculate symmetry polyhedra "poly1"

new feature: atom set can be specified in polyhedra() function:

-- print {2.1}.polyhedra(3)
-- print {2.1}.polyhedra("....polySMILES string...")

TODO: document <<<----------

new feature: WRITE MOL67 xxx.mol

-- writes MOL format with bonds of type 6 or 7 (aromatic single/double; rarely
significant)

bug fix: SMILES should not be returned with comments for internal processing or
sending to PubChem or others

bug fix: SHOW chemical SMILES can be off because it was using the name, not the
SMILES string
-- sometimes - e.g. "menthol" - the name has no chirality, but the structure does
(of course).

bug fix: Jmol 14.3.16_2015.09.15 broke first-match-only flag in SMILES mapping

bug fix: POLYHEDRA when selection halos are on, all have edges

bug fix: moving of polyhedron will fail if corner of polyhedron is an atom

bug fix: macro functions cannot be used later in same script as a MACRO command
-- presence of MACRO command now removes check for unknown command name exception

bug fix: Tripos MOL2 reader does not read element symbols properly

bug fix: default write MOL file should not indicate aromatic bond types 6 and 7
-- corrects the fact that these bonds are reserved for queries
-- only affects cases where that bond type has been set (after calculate aromatic
or loading of ligand CIF files

JmolVersion="14.5.4_2016.03.08"

bug fix: OpenSMILES even-atom cumulene stereochemistry not implemented

-- examples (reporting "DIASTEREOMERS")
print compare("F/C=C=C=C/F","F/C=C=C=C\\F","isomer")
load $F-C=C=C=C-F;print compare("F/C=C=C=C\\F",{1.1},"isomer")

bug fix: SMILES generator unnecessarily over-expressing double-bond / and \.

new feature: (JSmol) standard InChI generator (see inchi.htm, inchi/*)

-- JavaScript library for generation of InChIs
-- runs completely in JavaScript
-- equivalent to SHOW CHEMICAL stdinchi
-- about 900 KB

JmolVersion="14.5.3_2016.03.06"

bug fix: Inconsistent use of "DIASTEREOMERS" (preferred) and "DIASTERIOMERS"

(incorrect)

JmolVersion="14.5.3_2016.03.05"

bug fix: SMILES TB trigonal bipyramidal stereochemistry not functional

bug fix: SMILES [@TBn] not recognizing n > 2

bug fix: SMILES OH octahedral stereochemistry error

bug fix: SMILES [@OHn] not recognizing n > 2

bug fix: SMILES SP square planar stereochemistry will report ENANTIOMERS rather
than DIASTEREOMERS

JmolVersion="14.5.3_2016.03.03b"

bug fix: CIF reader _atom_site_cartn_x incompatible with _geom_bond

-- this fix now allows Jmol to read very simple CIF files that are equivalent to
unlimited-atom MOL files
-- _ccdc_geom_bond_type is not required, defaulting to S
-- _ccdc_geom_bond_types include S, D, T, Q (quadruple), and A (aromatic)

data_icosahedron
loop_
_atom_site_label
_atom_site_Cartn_x
_atom_site_Cartn_y
_atom_site_Cartn_z
C01 0.0000000000 0.0000000000 9.5105651630
C02 8.5065080835 0.0000000000 4.2532540418
 C03 2.6286555606 8.0901699437 4.2532540418
C04 -6.8819096024 5.0000000000 4.2532540418
C05 -6.8819096024 -5.0000000000 4.2532540418
C06 2.6286555606 -8.0901699437 4.2532540418
C07 6.8819096024 5.0000000000 -4.2532540418
C08 -2.6286555606 8.0901699437 -4.2532540418
C09 -8.5065080835 0.0000000000 -4.2532540418
C10 -2.6286555606 -8.0901699437 -4.2532540418
C11 6.8819096024 -5.0000000000 -4.2532540418
C12 0.0000000000 0.0000000000 -9.5105651630
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_ccdc_geom_bond_type
C01 C02 S
C01 C03 S
C01 C04 S
C01 C05 S
C01 C06 S
C02 C03 S
C03 C04 S
C04 C05 S
C05 C06 S
...etc...

JmolVersion="14.5.3_2016.03.03"

bug fix: after SET echo ALL, background echo ... changes text color, not background
color

JmolVersion="14.5.3_2016.03.02"

bug fix: JavaScript reference to j2s for working gif does not recognize
Info.j2sPath

JmolVersion="14.5.3_2016.02.28"

bug fix: cyclic peptides do not complete loop for cartoons, backbone, etc. (1SFI)

JmolVersion="14.5.3_2016.02.27"

bug fix: [function:"yyy",Function:"zzz"] fails to retain key capitalization after

first entry for special names
bug fix: (JavaScript only) polyhedra not saved in state
bug fix: (Applet) broken image in coverImage
bug fix: polyhedra DELETE can crash Jmol if polyhedra are not colored

JmolVersion="14.5.3_2016.02.17"

bug fix: slab/depth SET do not behave properly

bug fix: select VISIBLE is not properly set based on slab/depth SET

bug fix: _GEOM_BOND reading in CIF files nonfunctional.

-- broken in 13.3.4_dev_2013.08.21
-- result is that between 8/21/2013 and 2/15/2016 the CIF reader
would not recognize _GEOM_BOND and so also not create whole molecules
as it was designed to do when those are present.
-- no impact on states created within this version range
 -- no impact on mmCIF reader
-- only impact is upon Materials Studio-generated files such as
http://www.rsc.org/suppdata/cc/c2/c2cc34714h/c2cc34714h.txt
(supplemental mat. for
http://pubs.rsc.org/en/Content/ArticleLanding/2012/CC/c2cc34714h)
See Jmol list discussion:
https://sourceforge.net/p/jmol/mailman/message/31308577/

JmolVersion="14.5.2_2016.02.14"

FEATURE CHANGE: JSmol default for Info._disableInitialConsole changed to true

-- no longer necessary with JSmol_spinner.gif

new feature: j2s/img/JSmol_spinner.gif implemented (Angel Herraez)

-- as default for Info._appletLoadingImage
-- use Info._appletLoadingImage = "none" to disable

new feature: j2s/img/cursor_wait.gif animation implemented

bug fix: STRUCTURE statement (utilized in RESTORE STRUCTURE) broken

-- broken in Jmol 14.4.0_2015.10.30

bug fix: EBI assembly CIF files that are multi-model files will be by chain, not by
model.
-- result was that each chain became a new model
-- for example: see http://www.ebi.ac.uk/pdbe/static/entry/download/2lev-
assembly-1.cif.gz

bug fix: XmlMolProReader does not recognize FILTER "NOMO"

bug fix: JSmol has never shown cursors

JmolVersion="14.5.2_2016.02.09"

new feature: invertselected ATOMS {ring atoms to invert}

-- inverts ring stereochemistry
-- requires prior selection of all atoms to be involved in the inversion

bug fix: SMARTS pattern [ALA.*] not working without biological polymer type
indication
bug fix: SMARTS pattern [r500] not working outside of MINIMIZE

JmolVersion="14.5.2_2016.02.06"

TODO: document ---->>>>

new feature: isosurface BACKSHELL

-- displays just the back side of an isosurface
-- works by reversing the normals, then showing front only
-- similar to isosurface slab 50, but better if object is far from spherical
-- works with PMESH, MO, CONTACT as well
-- reverted using isosurface NOBACKSHELL

new feature: isosurface "*xxxx"

-- accesses EBI test site for ED maps at
http://wwwdev.ebi.ac.uk/pdbe/coordinates/files/%file.ccp4
-- uses default sigma 1.0
new feature: isosurface "**xxxx"
-- accesses EBI test site for ED difference maps at
http://wwwdev.ebi.ac.uk/pdbe/coordinates/files/%file_diff.ccp4
-- uses default sigma 3.0

TODO: document <<<<<-------

bug fix: JSmol not identifying .ccp4 file extension as binary

bug fix: isosurface "==xxxx" not setting default omap cutoff and sigma 3.0
bug fix: small MRC map files mistaken for DELPHI files.
bug fix: MRC/CCP4 surface/map files still sometimes inside out.

JmolVersion="14.5.2_2016.02.05"

bug fix: MRC/CCP4 surface/map files sometimes inside out.

bug fix: LOAD $benzene; SHOW smiles should give c1ccccc1 not c1=cc=cc=c1

JmolVersion="14.5.2_2016.02.04"

FEATURE NOTE: Prior to this version if the MO command was issued after use of
rotateSelected, the orbitals were calculated improperly, because the
basis functions always must be applied for the original file
coordinate
frame, not the rotated frame. In addition, if MOs were calculated
prior to
use of rotateSelected or translateSelected, then they would not
"track"
with the modified atom positions. So MOs and rotate/translateSelected
were completely incompatible. Jmol 14.4.2 fixes this issue. It should
be
possible now to produce correct MOs before or after use of
rotateSelected.
Note that ALL atoms in a specified model must be moved in order for
this
tracking of MOs to take place. This functionality was introduced in
14.4.1_2016.01.28, but that version (never released) does not
properly
check to see that ALL the atoms in a model have been involved in the
rotation.

FEATURE NOTE: If rotateSelected or translateSelected is used to move all atoms in a

model, and after that the state is saved, then Jmol 14.4.2
will save a state that is not readable in 14.4.1. This is necessary
because of the added FRAME ORIENTATION command, which is used in the
states
to indicate the relationship of a model to its file coordinates. The
MO
reader requires this so that it can rotate the coordinates back to
their
original position prior to doing its calculation.

bug fix: JVXL files saved from models that involve full model
rotate/translateSelected
do not get restored properly.

bug fix: molecular orbitals do not move with atoms

 when full molecule is moved using rotateSelected or translateSelected

code: better loading of surfaces -- no longer requires javajs.util.XmlUtil

code: removal of unnecessary api interfaces MinimizerInterface,
VolumeDataInterface, QuantumPlaneCalculationInterface, MOCalculationInterface,
MepCalculationInterface

JmolVersion="14.5.2_2016.02.03"

bug fix: IboView/Molpro XML reader validated for multi-molecule XML files
-- to concatenate Molpro XML files, you must supply a new root tag as well as
remove all <?...?> directives.
-- DOS CMD file example:

catxml.bat ibo*.xml test.xml

where catxml.bat is:

copy /b %1 _temp
echo ^<OUTER^> > %2
type _temp | find /V "<?" >> %2
echo ^</OUTER^> >> %2

JmolVersion="14.5.1_2016.02.01"

bug fix: IboView/Molpro XML Reader validated for reading orbitals

code: new abstract reader XmlMOReader

JmolVersion="14.5.1_2016.01.28"

bug fix: MOs need to move with atoms and be restored from state properly
after use of ROTATESELECTED.
-- note that fix for 14.4 does not include state saving, as that would break
previous subversions

code: JmolZipUtilities interface removed

code: JmolBinary reduced to just all Spartan-related methods

JmolVersion="14.5.1_2016.01.25"

bug fix: Spartan file reader not working properly after MacSpartan -> Spartan14
upgrade

JmolVersion="14.5.1_2016.01.16"

bug fix: mol, xyz readers not reporting model name like other readers

new feature: variable _versionDate

$ show _versionDate
_versionDate = "14.4.1_2016.01.16 2016-01-15 17:25"

new feature: x = pointgroup([array of points],center)

-- center is optional, defaulting to average of the points
-- returns a map:
 pts = [ {-1.0132 0.585 0.0012999999},{1.0132 0.585 0.0012999999},{0.0 -1.17
0.0012999999} ]
print pointgroup(pts,{0 0 0})
{
"C2" :
[
{0.8660127 -0.50001717 0.0022222984}
{-0.8660127 -0.50001717 0.0022222984}
{0.0 0.99999756 0.002222217}
]
"C3" :
[
{0.0019245904 -0.0011111083 -0.99999756}
]
"Cs" :
[
{0.0019245904 -0.0011111085 -0.99999756}
{-0.49998164 -0.866036 0.0}
{0.49998164 -0.866036 0.0}
{1.0 0.0 0.0}
]
"S3" :
[
{0.0019245904 -0.0011111083 -0.99999756}
]
"center" : {0.0 0.0 0.0}
"detail" : "# 3 atoms;"
"distanceTolerance" : 0.2
"linearTolerance" : 8.0
"nAtoms" : 3
"nC2" : 3
"nC3" : 1
"nCi" : 0
"nCn" : 4
"nCs" : 4
"nS3" : 1
"nSn" : 1
"nTotal" : 12
"name" : "D3h"
"principalAxis" : {0.0019245904 -0.0011111083 -0.99999756}
"principalPlane" : {0.0019245904 -0.0011111085 -0.99999756}
}

code: polyhedra, pointgroup, load =ams/, load "xxxx#_DOCACHE_" features from 14.5
added to 14.4

JmolVersion="14.5.1_2016.01.15"

bug fix: d = [start:1,end:10] fails due to reserved word "end" (also "select",
"case", "default", "if", "for", etc.)
bug fix: color "chain" (with quotes) should work, allowing for x="chain"; color @x
bug fix: inappropriate use of REGEX in ["a","b"].find("x")
bug fix: ".xxx" should be allowed as a math continuation:

print script("show spacegroup all")

.split()
.find("Hall symbol:")

JmolVersion="14.5.1_2016.01.09"
code: (JavaScript) refactoring to allow faster, cleaner load for biomodels

JmolVersion="14.5.1_2016.01.08"

bug fix: labels, echos, and measurements improperly shaded when z-shaded with
nonblack background
bug fix: rendering error when set zshade followed by set antialiasdisplay

code: (JavaScript) refactoring to reduce extraneous file download

JmolVersion="14.5.1_2016.01.06"

bug fix: labels, echos, and measurements disappear when z-shaded

JmolVersion="14.5.1_2016.01.04"

bug fix: (JvxlReader) Jmol 12 mapped isosurface jvxl files do not show mapped color
bug fix: setting default label properties using select none;.... fails
bug fix: setting cartoons on for phosphorus-only polymers fails
bug fix: undocumented model-based draw [array of points] broken
-- points only
-- selects from visible frames (frame *, for example)
-- load cyclohexane_movie.xyz; frame *; draw @{{C5}.split().sub({1,0,0})

JmolVersion="14.5.1_2016.01.01"

bug fix: file dropping of JVXL files does not work

bug fix: Mesh capper not working for multiple cuts due to unclosed surface cut
-- for example: load maleic.cif 1;select on atomindex=6;lcaocartoon scale 1.0 CAP
unitcell "cpk"
bug fix: Escape.e(P4) returns value for Escape.e(T3) -- only affects SurfaceTool
bug fix: (JSmol only) Java return (int) fValue(x); will return "NaN" instead of
"0" for x NaN
-- JSmol script 0 + "test" will print "NaN" rather than "0"

JmolVersion="14.5.1_2015.12.23b"

bug fix: JavaScript error reporting uses alert() instead of just setting the error
message
bug fix: PyMOL 1.8 PSE files cannot be read because of missing settings

code: more efficient loading of PyMOL .pse session files

JmolVersion="14.5.1_2015.12.23"

bug fix: PyMOL 1.8 PSE files cannot be read

bug fix: dots broken when colored none
bug fix: color cartoons red blue not saved in state
bug fix: color cartoons red blue flipping red/blue in sheets

JmolVersion="14.5.1_2015.12.21"

bug fix: color [0xffffff] should not be case-sensitive -- [0Xffffff] should be OK

bug fix: set spin fps ... fails

JmolVersion="14.5.1_2015.12.20"

code: (JavaScript) adding use of array.slice and implementing Java byte[] as

JavaScript Int8Array()

bug fix: array handling for labels very inefficient

bug fix: y = javascript("x") only creates string equivalent of x, not actual
numerical/object values
bug fix: y = javascript("x") draws "x" from wrapped anonymous function using eval()
instead of global context using window.eval()

JmolVersion="14.5.1_2015.12.14"

bug fix: JSmol (JSmolCore.js) check for MS Edge browser, which does not support
dataURI

JmolVersion="14.5.0_2015.12.13"

new feature: "#_DOCACHE_" suffix for file name loading tells Jmol to insert full
structure into any state
-- allows SPT files to preserve the original file (as in all PNGJ files)
-- for example:
load caffeine.xyz#_DOCACHE_
show state
...
function _setFileState() {
DATA "file_caffeine.xyz#_DOCACHE_"
24

N 1.31200 -1.04790 0.00250

C 2.24650 -2.17620 0.00310
...
H -4.16720 -0.83950 0.51680
END "file_caffeine.xyz#_DOCACHE_";
...
load /*file*/"c:/jmol-dev/bobtest/caffeine.xyz#_DOCACHE_";
}
...
-- repeated calls to caffeine.xyz#_DOCACHE_ use the cached version, not the actual
file
-- calls to caffeine.xyz still ignore the cache.
-- also addded to Jmol 14.4.0, but left undocumented

TODO: document ---->>>

new feature: load =ams loads data from American Mineralogist Crystal Structure
Database
-- many thanks given to Robert Downs and Alex Pires for enabling this
functionality.
-- fetches data from http://rruff.geo.arizona.edu/AMS
-- employs "#_DOCACHE_" flag because some of these data files may change after
database maintenance
-- three modes. Only the first, using _database_code_amcsd, is guaranteed to be
stable over time,
=ams/<nnnnnnn> (seven-digit database code) loads that specific structure based
on _database_code_amcsd
load =ams/0014673
show _modelfile
_modelfile = "http://rruff.geo.arizona.edu/AMS/viewJmol.php?
amcsd=14673&action=showcif#_DOCACHE_"
=ams/<nnnnn> (less than seven-digit id) loads that specific structure based on
sequential id code
 load =ams/10000
show _modelfile
_modelfile = "http://rruff.geo.arizona.edu/AMS/viewJmol.php?
id=10000&action=showcif#_DOCACHE_"
=ams/<mineralName> loads all structures for a specified named mineral.
load =ams/diamond
show _modelfile
_modelfile = "http://rruff.geo.arizona.edu/AMS/viewJmol.php?
mineral=diamond&action=showcif#_DOCACHE_"
-- thus, all of the following are equivalent as of 12/13/2015:

load =ams/0008986
load =ams/10000
load =ams/srilankite 4

However, it is possible that new structures will be added to srilankite,

making
this not the fourth structure, and the five-digit code 10000 can change after

database maintenance.
-- also addded to Jmol 14.4.0, but left undocumented

new feature: drawing of spheres in 2D window

-- as percent position or absolute, as for ECHO
-- diameter is % if position is %; otherwise it is pixels
-- examples:

draw d1 diameter 5 [90 90 %] color blue // percent position; 5% diameter

draw d2 diameter 15 [90 90] color blue // absolute position; 15-pixel
diameter
draw dO diameter 2 [80 90 %] color @{ {_O}.color }
set echo eO [95 90 %]; echo "O"

-- can be used in the context of an element key:

background white
load $caffeine
function createElementKey() {
var y = 90
for (var e in {*}.element.pivot){
var c = {element=@e}.color
draw ID @{"d_"+ e} diameter 2 [90 @y %] color @c
set echo ID @{"e_" + e} [91 @{y-1} %]
echo @e
font echo 24 bold sansserif
color echo black
y -= 5
}
}
createElementKey

new feature: additional predefined sets for periodic table:

"@nonmetal
_H,_He,_B,_C,_N,_O,_F,_Ne,_Si,_P,_S,_Cl,_Ar,_As,_Se,_Br,_Kr,_Te,_I,_Xe,_At,_Rn",
"@metal !nonmetal",
"@alkaliMetal _Li,_Na,_K,_Rb,_Cs,_Fr",
"@alkalineEarth _Be,_Mg,_Ca,_Sr,_Ba,_Ra",
"@nobleGas _He,_Ne,_Ar,_Kr,_Xe,_Rn",
"@metalloid _B,_Si,_Ge,_As,_Sb,_Te",
 "@transitionMetal elemno>=21&elemno<=30|elemno>=39&elemno<=48|
elemno>=72&elemno<=80|elemno>=104&elemno<=112",
"@lanthanide elemno>=57&elemno<=71",
"@actinide elemno>=89&elemno<=103",

-- useful for removal of metal-metal bonds in inorganic systems

and for specifying polyhedra:

connect {metal} {metal} delete

polyhedra bonds {metal}

bug fix: zoomTo not setting time to 0 in the case of scriptWait

bug fix: set selectAllModels should restrict action of display/hide as well
bug fix: set selectAllModels not working appropriately
bug fix: set selectAllModels should not be saved in state
bug fix: JmolData.jar does not update atom screen positions upon REFRESH or select
{visible}
bug fix: JmolData.jar -p flag does not work properly
bug fix: model 0 issued when more than one PDB file is open does not execute model
*
bug fix: PDB reader broken for filter "biomolecule n"
bug fix: mmCIF reader can fail to pop up menu when biomolecule is present.
bug fix: JSON generation from arrays broken in HTML5 version due to browser changes
in Array.toString().
bug fix: DCD reader broken.
bug fix: getProperty("JSON", "variableInfo", "x") will fail if x is an array
-- was problem with JSV_predict2 failing to properly map atoms between Jmol and
JSME
bug fix: {atomset}.sxyz gives incorrect screen coordinate when antialiased
bug fix: point(pt, true|false) also modifies pt itself
bug fix: point({atomset}, true) gives incorrect screen coordinate when antialiased.
bug fix: point({atomset}, false) gives incorrect Cartesian coordinate when
antialiased.
bug fix: popup menu item "Surfaces...Off" resets atom selection
bug fix: files with names containing "[]" cannot be loaded.
bug fix: {cell=555}.find("cellFormula") can fail because of 2% slop involved in
defining cell=555
bug fix: {atomset}.split() [split atomset by model] returns array of strings, not
array of atoms
bug fix: getproperty SHAPEINFO fails if CGO is present
bug fix: CGO from state deletes DRAW objects
bug fix: CGO not properly isolated to current model; "fixed" not implemented
bug fix: draw ARC|ARROW|CURVE|LINE|VERTICES @x where x is an array does not work
bug fix: loading mmCIF files where label_asym_id != auth_asym_id will apply
biomolecule symmetry to wrong chain
bug fix: echo "" fails in applet
bug fix: 3x3 and 4x4 matrix multiplication of points changes the point itself.

code: BSUtil.cardinalityOf cleanup.

code: synchronizing Jmol-NBO branch

JmolVersion="14.5.0_2015.11.06"

bug fix: restoring bonds to a model having fewer bonds than the model for which
they were saved throws an exception
bug fix: CIF reader does not read incommensurately modulated magCIF files
bug fix: WRITE xxx.ZIP crashes Jmol
bug fix: POLYHEDRA ... {xxx} TO {yyy} not working
JmolVersion="14.5.0_2015.11.03"

bug fix: FOR without {} but with ";" after sole statement
followed immediately by second FOR improperly loops
for (var i from [1,5])
print i;
for (var i from [1,5])
print i

bug fix: OXT missing from BACKBONE selection

bug fix: (JSmol) CIF parser fails to read CIF files containing only a single (non-
loop) _struct_ref_seq_dif.align_id

new feature: polyhedra ID xxx SCALE x.x

-- ID named polyhedra only
-- x.x is the scaling factor, initially 1
-- x.x > 0 does normal scaling
-- x.x < 0 does "explode" from {0 0 0} (for higher-order Brillouin zones, for
instance)

bug fix: slabbing should reset area and volume of isosurface

bug fix: meshSlicer may fail to add edge to sliced pmesh

TODO: document <<<<<-------

FEATURE CHANGE: (Application only for now) PDB default for =xxxx
-- changed to
"pdb", "http://ftp.wwpdb.org/pub/pdb/data/structures/divided/pdb/%c2%c3/pdb
%file.ent.gz"
-- will be complemented with file.ent for non-binary transfer, but that is not
implemented yet at RCSB
-- mmCIF counterpart not implemented yet.
-- not HTML5 because for that we need the option to remove .gz

new feature: set testflag3 TRUE gives random triangle effect to polyhedra

TODO: document ---->>>>>

new feature: POLYHEDRON ID "xxx" OFFSET {3 3 3}

-- allows cartesian offset of named polyhedra

bug fix: bug fix: empty format crashes Jmol -- print "testing".format("")
bug fix: polyhedron volume will be incorrect if there is a
face triangle that has no edges visible (requires a six or more sided
face)

bug fix: nested if...{...if... } else {...} gives compiler syntax error:

if (i=1) {
print "i=1"
if (j=1)
print "j != 1"
} else { // } closes if (j=1) instead of if (i=1) {
print "i != 1"
}

JmolVersion="14.5.0_2015.10.29"

bug fix: after CALCULATE HYDROGENS TRUE and then deleting hydrogens, hydrogens are
not added to aromatic rings in PDB models
bug fix: reading saved state after adding hydrogen atoms results in infinite loop

JmolVersion="14.5.0_2015.10.28"

bug fix: XODYDATA file reader does not read bond info or formal charge // changes
in 14.4.0_2015.10.28

FEATURE CHANGE: default RCSB/PDB load format (=xxxx) changed to

http://ftp.wwpdb.org/pub/pdb/data/structures/divided/pdb/%c2%c3/pdb%file.ent.gz

new feature: (JSmol) adding access-allow-origin status for cdn.rcsb.org and

ftp.wwpdb.org.

JmolVersion="14.5.0_2015.10.27"

code: unnecessary FRAME commands removed from state

bug fix: polyhedra not read from state (14.5 only)

JmolVersion="14.5.0_2015.10.24"

bug fix: [{1,2,3},{4,5,6}].average fails

bug fix: [{1,2,3},{4,5,6}].pivot should return "NaN"

JmolVersion="14.5.0_2015.10.22"

bug fix: CIF parser fails to read CIF files containing only a single (non-loop)
_struct_ref_seq_dif.align_id
bug fix: WRITE .... AS does not properly allow for unquoted file name

JmolVersion="14.5.0_2015.10.21"

bug fix: write c:/temp..... AS PNGJ does not work without quotes that way; it
should

JmolVersion="14.5.0_2015.10.20"

new feature: polyhedra with arbitrary center and vertices, without atom center
-- for example:
polyhedra ID "myid" {0 0 0} TO [{1 0 0}, {0 1 0}, {0 0 1}, {-1 -1 -1}]

TODO: document <<<<<-------

bug fix: set platformSpeed 1 for pmesh fails

bug fix: polyhedron EDGES fails
bug fix: @{ {"hash":{0.1 0.1 0.1},...} } fails (attempts to turn "," into "OR")
-- solution is to not allow "," for OR within associative arrays

JmolVersion="14.5.0_2015.10.18"

new feature: x = within(0.01, [array of points])

-- cleans points of duplicates with a tolerance of 0.001 Angstroms
-- allows multiple pmesh faces to be turned into polyhedra using:

faces = []
for (var i = 1; i <= nPlanes; i++) {
var f = ("$f" + i).getProperty("face")
faces.push(f)
}
 polyhedra @1 to @{within(0.01, faces.join())} color white

TODO: document ------>>>>>

new feature: $pmeshID.getProperty("faces")

-- returns an array of points
-- cleaned so that it is one point per linear edge, regardless of how
it has been slabbed

new feature: resolution 0.001 with PMESH and ISOSURFACE planes

-- allows for minimum number of triangles.

TODO: document <<<<<-------

bug fix: Polyhedra can have missing triangle for hexagonal faces
bug fix: calculate symmetry can break Jmol if unit cell has been changed
bug fix: DRAW POLYGON front/back nature of winding was reversed.

JmolVersion="14.5.0_2015.10.17"

bug fix: if (...) \n { .... not working (where brace is on next line)
bug fix: CIF reader will read empty second model for IUCr files with terminal
data_global block
bug fix: polyhedra bonds unitcell can cause error in HTML5
bug fix: nucleic backbone should include O atoms on P and C
bug fix: nucleic spine should not include C2'
bug fix: pmesh/isosurface RESOLUTION 0.0001 with plane can cause loss of some or
all of the plane
-- resolution 0.0001 creates just a minimum of triangles to construct the
plane.
bug fix: set testflag4;isosurface ... ; does not generate normals
bug fix: (Application) set refreshing false shows Jmol console in model frame (Java
bug??)

JmolVersion="14.5.0_2015.10.14"

NOTE: GoDaddy's inadvertent forcing of revocation of the secure certificate for

Jmol
has disabled ALL applets created since Oct 15, 2014. This is a mandatory
upgrade.

bug fix: SHOW PROPERTY IDENTIFY crashes Jmol.

JmolVersion="14.5.0_2015.10.13"
JmolVersion="14.4.0_2015.10.13"
JmolVersion="14.3.16_2015.10.13"

code: compatibility checks with new brace-less if/for/while

note: Use of multi-line IF/END IF, FOR/END FOR, WHILE/END WHILE

is not compatible with newer JavaScript-like single-line non-brace flow:

Java/JavaScript style:

function test () {
for (var i = 0; i < 5; i++)
if (i < 2)
 print -i
}

VB style:

function test ()
for (var i = 0; i < 5; i++)
if (i < 2)
print -i
end if
end for
end function

The compiler is set to start with assumption that Java/JavaScript

is the active mode but switches to VB style if END XXX is found

Note: Use of single-line if (...) ..... else ..... endif is allowed

in either mode. In this syntax, the final "endif" is optional

Note: END DATA is not affected

JmolVersion="14.3.16_2015.10.12"

code fix: debug comments in isosurface solvent slowing it down significantly

bug fix:
PARALLEL/PROCESS not working
bug fix:
SHOW DATA does not return model data
bug fix:
draw CURVE pt1 pt2 does not work
bug fix:
pmesh command cannot read files from zip files
because "binary" option is set, and FileManager is returning the wrong
input stream

new feature: unitcell() function

-- returns unitcell as an array in the form [origin, va, vb, vc]
-- first parameter is optional unitcell itself; absence uses current model's unit
cell.
-- optional last parameter: scale
-- signatures:
unitcell() // uses current unit cell
unitcell(uc) // copies unit cell
unitcell(uc, "reciprocal") // reciprocal lattice for specified unit cell
unitcell("reciprocal") // reciprocal lattice for current model's unit cell
unitcell(ucconv, "primitive","BCC"|"FCC") // convert conventional to primitive
unitcell("primitive","BCC"|"FCC")
unitcell(ucprim, "conventional","BCC"|"FCC") // convert primitive to
conventional
unitcell("conventional","BCC"|"FCC")
unitcell(origin, [va, vb, vc]) // user-defined unit cell; just produces
[origin, va, vb, vc]
unitcell(origin, pta, ptb, ptc) // user-defined unit cell using four points
-- compatible with UNITCELL command:

UNITCELL @{unitcell("reciprocal")}
draw unitcell
UNITCELL RESET

new feature: point(unitcell, {i, j, k})

-- returns the Cartesian point corresponding to a specific coordinate in a unit
cell system.
-- unitcell is an array of the form [origin, va, vb, vc]
-- {i j k} is a point in the unit cell
-- for general use -- does not require actual setting of the model's unit cell

JmolVersion="14.3.16_2015.10.09"

bug fix: print 'CCC'.find("SMILES") should throw a ScriptException, not a Java

exception

new feature: Gaussian log file reader reads spin density scalars as property_spin

JmolVersion="14.3.16_2015.10.06"

new feature: print within(distance, point, array_of_points)

-- point array distance iterator
-- returns subarray of points (in differing order, probably) of array_of_points
that are within distance of point.

bug fix: MRC surface reader: new version of EMAN2 leaves out alpha,beta,gamma; does
not load properly

bug fix: for (a in {*}) with no VAR fails if a has already been defined as an
integer

bug fix: better error reporting

new feature: load =aflow/AgAu

-- easy access to binary metal alloy CIF files
-- http://aflowlib.mems.duke.edu/users/jmolers/binary_new/%FILE.aflow_binary

bug fix: braceless if/for fix from 10.04

JmolVersion="14.3.16_2015.10.04"

bug fix: changing bond order of X-H using set picking assignBond_2 generates error
messages and removes atoms

new feature: if, for, and while can all operate using no braces for single-line
bodies
-- similar to JavaScript and Java
-- examples:

for(var i = 0; i < 10; i++)

for(var j = 0; j < 10; j++)
print i*j

if (i == 1)
print i
else
print 0

bug fix: translucent echo backgrounds not saved in state properly

JmolVersion="14.3.16_2015.10.01"

bug fix: for (; i < 10; i++) not working

bug fix: for (;;i++) not working
bug fix: for (;;) not working

JmolVersion="14.3.16_2015.10.01"

bug fix: hydrogens added to backbone should be part of "backbone" definition

-- no-hydrogen definition is _bb

TODO: document ------>>>>

new feature: calculate hydrogens TRUE

-- calculates hydrogens and multiple bonding
-- same as

calculate hydrogens
connect aromatic modify
calculate aromatic

-- similar to, but not identical to set pdbAddHydrogens

-- allows reasonable addition of multiple bonds to proteins after loading

TODO: document <<<<<-------

bug fix: connect aromatic should not touch H atoms or atoms with 4 or more covalent
bonds
bug fix: calculate hydrogen should consider backbone N sp2
bug fix: {backbone} should include attached H atoms
bug fix: calculate hydrogens should not place H atoms on water

JmolVersion="14.3.16_2015.09.29"

note: I am using "map" for "associative array" now

TODO: document------->>>>

new feature: mapOfMaps.array(k)

-- generates an array of maps from a map of maps by
storing all top-level map keys under key k in lower-level map
-- reversed by another .array(k)
-- causes a script exception if mapOfMaps is not a map of maps

new feature: arrayOfMaps.array(k)

-- generates a map of maps from an array of maps by
removing each map's key k and using that as the key for that map value
-- reversed by another .array(k)
-- causes a script exception if arrayOfMaps is not an array of maps or key k is
not present in all maps

JmolVersion="14.3.16_2015.09.28b"

bug fix: draw ramachandran broken

JmolVersion="14.3.16_2015.09.28"

new feature: array.sort("key")

-- sorts an array of associative arrays by the specified associative array key.
-- example:

load sf6.smol
 x= _M.moData.mos.select("energy,index where energy<0")
x.sort("energy").reverse
print x

{
"energy" : -0.67001194
"index" : 35
}
{
"energy" : -0.67001194
"index" : 34
}
{
"energy" : -0.67001194
"index" : 33
}
{
"energy" : -0.70143324
"index" : 32
}
...

new feature: JmolSQL xxxx.select("<keys> WHEREIN <clause>")

-- replaces ** idea
-- assumes values of xxxx are themselves associative arrays
-- indicates that the clause should be applied only to the values for the
selected keys
-- returns an associative array that holds only those keys for which the clause
is true *for them*
-- works also for array xxxx where each element of xxxx is an associative array,
in which case it returns a subarray of xxxx involving the matching values.
-- example:

abc = [ A:[b:1], B:[b:2], C:[b:3, d:50], AA:[b:4] ]

print abc.select("A* wherein b>2").format("JSON")

{ "AA": { "b": 4 } }

Compare this to the following, where we are are checking for validity of abc
itself:

abc = [ A:[b:1], B:[b:2], C:[b:3, d:50], AA:[b:4] ]

print abc.select("A* where B.b=2").format("JSON")

{ "A": { "b": 1 },"AA": { "b": 4 } }

abc2 = [
[ A:[b:1], B:[b:2], C:[b:3, d:50], AA:[b:4] ],
[ A:[b:11], B:[b:22], C:[b:33, d:5050], AA:[b:40] ]
]
print abc2.select("A* wherein b>2").format("JSON")

[ { "AA": { "b": 4 } },{ "A": { "b": 11 },"AA": { "b": 40 } } ]

new feature: JmolSQL xxxx.select("(<keys>) WHERE/WHEREIN <clause>")

-- parentheses around keys replaces ";" idea
-- indicates to return an array of values rather than a key/value pair
-- works also for array xxxx where each element of xxxx is an array or
associative array,
in which case it returns an array of matching values, without keys.
-- example:

load =1ehz/dssr
print _M.dssr.hbonds.select("distance where res_long like '*|C|72|*'")
{
"distance" : 2.832
}
{
"distance" : 2.879
}
{
"distance" : 2.838
}

print _M.dssr.hbonds.select("(distance) where res_long like '*|C|72|*'")

2.832
2.879
2.838

print _M.dssr.hbonds.select("(distance) where res_long like '*|C|72|

*'").average

2.8496666

JmolSQL

JmolSQL is a Jmol math syntax that is designed to query information related to

molecular structure. The idea is that associative arrays, with key/value pairs, and
especially arrays of associative arrays, are data, and those arrays themselves can
be thought of as a mini database. These sorts of data can be found in Jmol in the a
model's auxiliary info (variable _M), including validation data returned from LOAD
=xxxx/val (_M.validation), sequence domain data returned from LOAD =xxxx/dom
(_M.domains), and secondary structure information returned from LOAD =xxxx/dssr
(_M.dssr) or LOAD=xxxx/rna3d (_M.rna3d). In addition, the getProperty() function
returns a wide variety of data relating to model attributes, including
getProperty("atomInfo") and getProperty("bondInfo") among several others.

The original conception of JmolSQL was in the context of the getProperty() function
-- for example:

load $caffeine
print getProperty("atomInfo[SELECT atomno,coord WHERE shape LIKE 'trigonal
planar']")

{ "atomno" : 1 "coord" : {1.312 -1.0479 0.0025} } { "atomno" :

3 "coord" : {1.7906001 0.20809999 9.999999E-4} } ...
More recent development widens this use to any array data, and use of the .select()
function rather than getProperty() is recommended for general use. Thus,
alternatively we can use:

print getProperty("atomInfo").select("atomno,coord WHERE shape LIKE 'trigonal

planar' ")

object.SELECT("keys WHERE/WHEREIN phrase")

There are three parts to JmolSQL: object, keys, and an optional WHERE or WHEREIN
phrase. The object can be either an associative array [key1:value1, key2:value2,
key3:value3] or an array of associative arrays, usually all having the same set of
keys.

Associative Arrays
When the top-level object is an associative array, .select() can be used to select
out subsets of that array, either as a single associative array or as an array of
values.

abc.select("...")
The simplest form of .select() returns a subset of abc. Wild cards can be
interspersed with additional keys, for example, "a*,b" or "*_id". In each such
case, the case-sensitive LIKE operation is used to match keys.

abc = [ A:[b:1],B:[b:2],AA:[b:3, d:50] ]

print abc.select("A").format("JSON")

{ "A": { "b": 1 } }
abc = [ A:[b:1],B:[b:2],AA:[b:3, d:50] ]
print abc.select("A*").format("JSON")

{ "A": { "b": 1 },"AA": { "b": 3,"d": 50 } }

abc.select("(...)")
Using parentheses around the list of keys delivers a list of values of b for only
the the subset of xyz for which a=1:

abc = [ A:[b:1],B:[b:2],AA:[b:3, d:50] ]

print abc.select("(A,B)").format("JSON")

[ { "b": 2 },{ "b": 1 } ]

Arrays of Associative Arrays

In addition to operating on an associative array directly, JmolSQL can operate on
an array of associative arrays. Generally we assume here that the elements of that
array are associative arrays that all have the same set of keys. This is the
essence of a database. Whether or not the associative arrays have the same keys is
not important for Jmol. For example, the getProperty("atomInfo") returns an array
giving the information for each atom that is loaded:

load $caffeine
x = getProperty("atomInfo")
print x.count

24
print x[1]

{ "_ipt" : 0 "atomIndex" : 0 "atomno" : 1 "bondCount" : 3

"clickabilityFlags" : 48 "colix" : -32761 "color" : "[x3050f8]" "coord" :
{1.312 -1.0479 0.0025} "element" : "nitrogen" "elemno" : 7 "formalCharge" :
0 "info" : "N1 #1" "model" : "1" "partialCharge" : 0.0 "radius" :
0.7416667 "shape" : "trigonal planar" "spacefill" : 0.3565 "sym" : "N"
"visibilityFlags" : 63 "visible" : true "x" : 1.312 "y" : -1.0479
"z" : 0.0025 }
These data can be "queried" using JmolSQL.

xyz.select("...")
Creates the sublist of associative arrays having the selected subset of keys:
xyz = [ [a:1,b:11],[a:2,b:22],[a:3,b:33] ]
print xyz.select("b").format("JSON")

[ { "b": 11 },{ "b": 22 },{ "b": 33 } ]

print x.select("atomno,element")
{ "atomno" : 1 "element" : "nitrogen" } { "atomno" : 2
"element" : "carbon" } { "atomno" : 3 "element" : "carbon" } {
"atomno" : 4 "element" : "oxygen" } ...
xyz.select("(...)")
Adding parentheses creates a list of only the values for the specified keys:
xyz = [ [a:1,b:11],[a:2,b:22],[a:3,b:33] ]
print xyz.select("(b)").format("JSON")

[ 11,22,33 ]
xyz = [ [a:1,b:11],[a:2,b:22],[a:3,b:33] ]
print xyz.select("(a,b)").format("JSON")

[ 11,1,22,2,33,3 ]
load $caffeine
print getProperty("atomInfo").select("(element)").pivot
{ "carbon" : 8 "hydrogen" : 10 "nitrogen" : 4 "oxygen" : 2 }
The assumption when using (keys) is that you want to know all these values,
but you don't care what order they are in (because that will not be predictable)
and you don't care about their exact context. An example is a list of bonds for
which we just want to know all the atoms involved, but the atoms are listed
under "atom1" and "atom2" in each bond array.

load =1ehz/dssr
select on @{_M.dssr.hbonds.select("(atom1_id,atom2_id)")}

206 atoms selected

Using WHERE
WHERE is used to select a subset of the elements of an array based on specific
key-value relationships.

xyz.select("... WHERE ...")

Delivers all key/value pairs in the subset of xyz element associative arrays
for which the WHERE clause is true for that element.

xyz = [ [a:1,b:11],[a:2,b:22],[a:3,b:33] ]
print xyz.select("* where a<3 and b<20").format("JSON")

[ { "b": 11,"a": 1 } ]
load $caffeine
print getProperty("atomInfo").select("atomno,element WHERE shape LIKE 'trigonal
planar' ").format("JSON")

[ { "element": "nitrogen","atomno": 1 },{ "element": "carbon","atomno": 3 },

{ "element": "nitrogen","atomno": 5 },{ "element": "carbon","atomno": 7 },
{ "element": "carbon","atomno": 9 },{ "element": "nitrogen","atomno": 10 },
{ "element": "carbon","atomno": 12 },{ "element": "carbon","atomno": 13 } ]

xyz.select("(...) where ...")

Using parentheses around the list of keys delivers a list of
values for only the subset of xyz for which the WHERE clause is true:

xyz = [ [a:1,b:11],[a:2,b:22],[a:3,b:33] ]
print xyz.select("(b) where a>1").format("JSON")

[ 22,33 ]
load $caffeine
print getProperty("atomInfo").select("(shape) WHERE shape").pivot
{ "bent" : 1 "tetrahedral" : 3 "trigonal planar" : 8 }
Note that "WHERE shape" here just excludes all cases where shape is the empty
string, since empty strings in Jmol evaluate as FALSE. (In this case that involves
hydrogen atoms.)

For example, finding all the hydrogen bonds created by DSSR for a given residue:

load =1ehz/dssr
x = _M.dssr.hbonds.select("(distance) where res_long like '*|A|C|72|*'");
print x.format("JSON")
print format("%5.3f",x.average)

[ 2.832,2.879,2.838 ] 2.850
Array "Drilling"

WHERE will "drill down" through arrays of arrays to find

elements that are associative arrays, returning a flat array of those objects:

xyz = [ [[a:1,b:11], [a:0,b:0]],[[[a:2,b:22]]],[[a:3,b:33,aa:44]] ]

print xyz.select("a* where a>0").format("JSON")

[ { "a": 1 },{ "a": 2 },{ "a": 3,"aa": 44 } ]

xyz = [ [[a:1,b:11], [a:0,b:0]],[[[a:2,b:22]]],[[a:3,b:33,aa:44]] ]
print xyz.select("(b) where a>0").format("JSON")

[ 11,22,33 ]

WHERE vs. WHEREIN

Starting with Jmol 14.4, JmolSQL includes an additional option, WHEREIN. This
option
allows selecting specific key/value pairs for which the value is itself an
associative
array, and *that array* has a specific set of key/value relationships. Thus, the
clause is checked one level deeper in the structure.

For example, given the associative array

abc = [key_1:[type:"a", i:1],key_2:[type:"b", i:2],key_3:[type:"a", i:3]]

we can select out only those keys for which type='a':

abc = [key_1:[type:"a", i:1],key_2:[type:"b", i:2],key_3:[type:"a", i:3]]

print abc.select("* WHEREIN type='a'").format("JSON");

{ "key_3": { "i": 3,"type": "a" },"key_1": { "i": 1,"type": "a" } }

All of the options that involve WHERE also apply to WHEREIN. For example,
multiple keys can be specified, and keys can be surrounded by parentheses
to return just the values instead of key/value pairs:

abc = [key_1:[type:"a", i:1],key_2:[type:"b", i:2],key_3:[type:"a", i:3]]

print abc.select("(key_1,key2) WHEREIN type='a'").format("JSON");

[ { "i": 1,"type": "a" } ]

In addition, WHEREIN can be applied to arrays as well as associative arrays.
In this case, the WHEREIN phrase applies to the elements of that array, which
are assumed to be associative arrays. For example, we can get a list of just
the occupied orbitals produced by Gaussian that are of a given symmetry:

load http://chemapps.stolaf.edu/jmol/jsmol/data/no2_nbo.log.gz 2 filter "alpha"

print _M.moData.select("mos wherein occupancy>0").select("(symmetry)").pivot

{ "(A1)--O" : 6 "(A2)--O" : 1 "(B1)--O" : 1 "(B2)--O" : 4 }

Note that this use of WHEREIN with arrays in this way can also be accomplished
more directly with WHERE:

load http://chemapps.stolaf.edu/jmol/jsmol/data/no2_nbo.log.gz 2 filter "alpha"

print _M.moData.mos.select("(symmetry) where occupancy>0").pivot

{ "(A1)--O" : 6 "(A2)--O" : 1 "(B1)--O" : 1 "(B2)--O" : 4 }

load http://chemapps.stolaf.edu/jmol/jsmol/data/no2_nbo.log.gz 2 filter "alpha"
x= _M.moData.select("mos wherein occupancy>0 and symmetry like '(B2)*' ")
print x.select("(index)").format("JSON")

[ 1,5,8,10 ]

After taking a close look at this, I decided this was getting too cryptic. I think
this is much simpler. This long email message summarizes the JmolSQL business,
starting with Jmol 11.3.16_2015.09.28. See
http://chemapps.stolaf.edu/jmol/zip/jmol-14.3.16_2015.09.28.zip

JmolSQL
JmolSQL is a Jmol math syntax that is designed to query information related to
molecular structure. The idea is that associative arrays, with key/value pairs, and
especially arrays of associative arrays, are data, and those arrays themselves can
be thought of as a mini database. These sorts of data can be found in Jmol in the a
model's auxiliary info (variable _M), including validation data returned from LOAD
=xxxx/val (_M.validation), sequence domain data returned from LOAD =xxxx/dom
(_M.domains), and secondary structure information returned from LOAD =xxxx/dssr
(_M.dssr) or LOAD=xxxx/rna3d (_M.rna3d). In addition, the getProperty() function
returns a wide variety of data relating to model attributes, including
getProperty("atomInfo") and getProperty("bondInfo") among several others.

The original conception of JmolSQL was in the context of the getProperty() function
-- for example:

load $caffeine
print getProperty("atomInfo[SELECT atomno,coord WHERE shape LIKE 'trigonal
planar']")

{
"atomno" : 1
"coord" : {1.312 -1.0479 0.0025}
}
{
"atomno" : 3
"coord" : {1.7906001 0.20809999 9.999999E-4}
}
...

More recent development widens this use to any array data, and use of the .select()
function rather than getProperty() is recommended for general use. Thus,
alternatively we can use:

print getProperty("atomInfo").select("atomno,coord WHERE shape LIKE 'trigonal

planar' ")

object.SELECT("keys WHERE/WHEREIN phrase")

There are three parts to JmolSQL: object, keys, and an optional WHERE or WHEREIN
phrase. The object can be either an associative array [key1:value1, key2:value2,
key3:value3] or an array of associative arrays, usually all having the same set of
keys.

Associative Arrays
When the top-level object is an associative array, .select() can be used to select
out subsets of that array, either as a single associative array or as an array of
values.

abc.select("...")
The simplest form of .select() returns a subset of abc. Wild cards can be
interspersed with additional keys, for example, "a*,b" or "*_id". In each such
case, the case-sensitive LIKE operation is used to match keys.

abc = [ A:[b:1],B:[b:2],AA:[b:3, d:50] ]

print abc.select("A").format("JSON")

{ "A": { "b": 1 } }

abc = [ A:[b:1],B:[b:2],AA:[b:3, d:50] ]

print abc.select("A*").format("JSON")

{ "A": { "b": 1 },"AA": { "b": 3,"d": 50 } }

abc.select("(...)")
Using parentheses around the list of keys delivers a list of values of b for only
the the subset of xyz for which a=1:

abc = [ A:[b:1],B:[b:2],AA:[b:3, d:50] ]

print abc.select("(A,B)").format("JSON")

[ { "b": 2 },{ "b": 1 } ]

Arrays of Associative Arrays

In addition to operating on an associative array directly, JmolSQL can operate on
an array of associative arrays. Generally we assume here that the elements of that
array are associative arrays that all have the same set of keys. This is the
essence of a database. Whether or not the associative arrays have the same keys is
not important for Jmol. For example, the getProperty("atomInfo") returns an array
giving the information for each atom that is loaded:

load $caffeine
x = getProperty("atomInfo")
print x.count

24

print x[1]
{
"_ipt" : 0
"atomIndex" : 0
"atomno" : 1
"bondCount" : 3
"clickabilityFlags" : 48
"colix" : -32761
"color" : "[x3050f8]"
"coord" : {1.312 -1.0479 0.0025}
"element" : "nitrogen"
"elemno" : 7
"formalCharge" : 0
"info" : "N1 #1"
"model" : "1"
"partialCharge" : 0.0
"radius" : 0.7416667
"shape" : "trigonal planar"
"spacefill" : 0.3565
"sym" : "N"
"visibilityFlags" : 63
"visible" : true
"x" : 1.312
"y" : -1.0479
"z" : 0.0025
}

These data can be "queried" using JmolSQL.

xyz.select("...")
Creates the sublist of associative arrays having the selected subset of keys:

xyz = [ [a:1,b:11],[a:2,b:22],[a:3,b:33] ]
print xyz.select("b").format("JSON")

[ { "b": 11 },{ "b": 22 },{ "b": 33 } ]

print x.select("atomno,element")
{
"atomno" : 1
"element" : "nitrogen"
}
{
"atomno" : 2
"element" : "carbon"
}
{
"atomno" : 3
"element" : "carbon"
}
{
"atomno" : 4
"element" : "oxygen"
}
...
xyz.select("(...)")
Adding parentheses creates a list of only the values for the specified keys:

xyz = [ [a:1,b:11],[a:2,b:22],[a:3,b:33] ]
print xyz.select("(b)").format("JSON")
[ 11,22,33 ]

xyz = [ [a:1,b:11],[a:2,b:22],[a:3,b:33] ]
print xyz.select("(a,b)").format("JSON")

[ 11,1,22,2,33,3 ]

load $caffeine
print getProperty("atomInfo").select("(element)").pivot
{
"carbon" : 8
"hydrogen" : 10
"nitrogen" : 4
"oxygen" : 2
}

The assumption when using (keys) is that you want to know all these values,
but you don't care what order they are in (because that will not be predictable)
and you don't care about their exact context. An example is a list of bonds for
which we just want to know all the atoms involved, but the atoms are listed
under "atom1" and "atom2" in each bond array.

load =1ehz/dssr
select on @{_M.dssr.hbonds.select("(atom1_id,atom2_id)")}

206 atoms selected

Using WHERE
WHERE is used to select a subset of the elements of an array based on specific
key-value relationships.

xyz.select("... WHERE ...")

Delivers all key/value pairs in the subset of xyz element associative arrays
for which the WHERE clause is true for that element.

xyz = [ [a:1,b:11],[a:2,b:22],[a:3,b:33] ]
print xyz.select("* where a<3 and b<20").format("JSON")

[ { "b": 11,"a": 1 } ]

load $caffeine
print getProperty("atomInfo").select("atomno,element WHERE shape LIKE 'trigonal
planar' ").format("JSON")

[ { "element": "nitrogen","atomno": 1 },{ "element": "carbon","atomno": 3 },

{ "element": "nitrogen","atomno": 5 },{ "element": "carbon","atomno": 7 },
{ "element": "carbon","atomno": 9 },{ "element": "nitrogen","atomno": 10 },
{ "element": "carbon","atomno": 12 },{ "element": "carbon","atomno": 13 } ]

xyz.select("(...) where ...")

Using parentheses around the list of keys delivers a list of
values for only the subset of xyz for which the WHERE clause is true:

xyz = [ [a:1,b:11],[a:2,b:22],[a:3,b:33] ]
print xyz.select("(b) where a>1").format("JSON")
[ 22,33 ]

load $caffeine
print getProperty("atomInfo").select("(shape) WHERE shape").pivot
{
"bent" : 1
"tetrahedral" : 3
"trigonal planar" : 8
}

Note that "WHERE shape" here just excludes all cases where shape is the empty
string, since empty strings in Jmol evaluate as FALSE. (In this case that involves
hydrogen atoms.)

For example, finding all the hydrogen bonds created by DSSR for a given residue:

load =1ehz/dssr
x = _M.dssr.hbonds.select("(distance) where res_long like '*|A|C|72|*'");
print x.format("JSON")
print format("%5.3f",x.average)

[ 2.832,2.879,2.838 ]
2.850

Array "Drilling"

WHERE will "drill down" through arrays of arrays to find

elements that are associative arrays, returning a flat array of those objects:

xyz = [ [[a:1,b:11], [a:0,b:0]],[[[a:2,b:22]]],[[a:3,b:33,aa:44]] ]

print xyz.select("a* where a>0").format("JSON")

[ { "a": 1 },{ "a": 2 },{ "a": 3,"aa": 44 } ]

xyz = [ [[a:1,b:11], [a:0,b:0]],[[[a:2,b:22]]],[[a:3,b:33,aa:44]] ]

print xyz.select("(b) where a>0").format("JSON")

[ 11,22,33 ]

WHERE vs. WHEREIN

Starting with Jmol 14.4, JmolSQL includes an additional option, WHEREIN. This
option
allows selecting specific key/value pairs for which the value is itself an
associative
array, and *that array* has a specific set of key/value relationships. Thus, the
clause is checked one level deeper in the structure.

For example, given the associative array

abc = [key_1:[type:"a", i:1],key_2:[type:"b", i:2],key_3:[type:"a", i:3]]

we can select out only those keys for which type='a':

abc = [key_1:[type:"a", i:1],key_2:[type:"b", i:2],key_3:[type:"a", i:3]]

print abc.select("* WHEREIN type='a'").format("JSON");

{ "key_3": { "i": 3,"type": "a" },"key_1": { "i": 1,"type": "a" } }

All of the options that involve WHERE also apply to WHEREIN. For example,
multiple keys can be specified, and keys can be surrounded by parentheses
to return just the values instead of key/value pairs:

abc = [key_1:[type:"a", i:1],key_2:[type:"b", i:2],key_3:[type:"a", i:3]]

print abc.select("(key_1,key2) WHEREIN type='a'").format("JSON");

[ { "i": 1,"type": "a" } ]

In addition, WHEREIN can be applied to arrays as well as associative arrays.

In this case, the WHEREIN phrase applies to the elements of that array, which
are assumed to be associative arrays. For example, we can get a list of just
the occupied orbitals produced by Gaussian that are of a given symmetry:

load http://chemapps.stolaf.edu/jmol/jsmol/data/no2_nbo.log.gz 2 filter "alpha"

print _M.moData.select("mos wherein occupancy>0").select("(symmetry)").pivot

{
"(A1)--O" : 6
"(A2)--O" : 1
"(B1)--O" : 1
"(B2)--O" : 4
}

Note that this use of WHEREIN with arrays in this way can also be accomplished
more directly with WHERE:

load http://chemapps.stolaf.edu/jmol/jsmol/data/no2_nbo.log.gz 2 filter "alpha"

print _M.moData.mos.select("(symmetry) where occupancy>0").pivot

{
"(A1)--O" : 6
"(A2)--O" : 1
"(B1)--O" : 1
"(B2)--O" : 4
}

load http://chemapps.stolaf.edu/jmol/jsmol/data/no2_nbo.log.gz 2 filter "alpha"

x= _M.moData.select("mos wherein occupancy>0 and symmetry like '(B2)*' ")
print x.select("(index)").format("JSON")

[ 1,5,8,10 ]

TODO: document <<<<<-------

JmolVersion="14.3.16_2015.09.25"

bug fix: HBONDS DELETE broken since 14.1.2

JmolVersion="14.3.16_2015.09.23"

bug fix: within(0.0, {0 0 0}) fails when no atoms in model

JmolVersion="14.3.16_2015.09.22"

bug fix: for(var x in ...) does not respect "var"

bug fix: x.format("JSON") fails for recursive x
-- arrays or associative arrays can be recursive
-- detection of recursion during SHOW, x.format("JSON"), and @x (deep copy)
now delivers empty array or associative array
-- works also with expressions using @{...}: x = @{y.select("* where atomno >
10")}

-- example:

$ a = [[1,2],3]
$ a..2 = a
$ print a.format("JSON")

[ [ 1,2 ],[ [ 1,2 ],[ ] ] ]

$ a = [b:1]
$ a.b = a
$ print a.format("JSON")

{ "b": { "b": { } } }

$ y = @x
$ show y

y = { "b":{ "b":{ } } }

TODO: document --->>

new feature: x = @a
-- deep copy for a = array or associative array
-- @a for string variable still gets the value of the variable named by variable
a
-- math environment only, not SELECT

TODO: document <<<<<-------

new feature: for allows one continuation line, as in JavaScript and Java
-- for example:
for (i = 1; i <= 3; i++)
print i;

bug fix: for (key in hash){...} fails upon functional iteration (deepCopy)
-- code was reusing the FOR variable when it should have been caching it in the
context stack

JmolVersion="14.3.16_2015.09.21"

new feature: Raster3D triangle-only file reader (for DSSR cartoon-block

representation)
-- see http://skuld.bmsc.washington.edu/raster3d/html/render.html

bug fix: minor fixes for DSSR

bug fix: print within(0, "XXX", ...) ignores the "XXX" entirely. Should throw an
error (Ron Mignery)
bug fix: print within(0, "vdw", ...) ignores "vdw"; should accept that as
"vanderwaal"
bug fix: print within(-1.0, "vanderwaal", ...) ignores "vanderwaal" and does a
fractional-coordinate calculation

JmolVersion="14.3.16_2015.09.20"

FEATURE CHANGE: 3DNA DSSR has switched over to JSON; some array names are changed.

TODO: document ----->>>

new feature: print @1.label("%[unitid]")

-- generates unit IDs for atoms or residues
-- unit IDs are a proposed general standard for representing atoms and residues
in biomolecules
-- see http://rna.bgsu.edu/main/rna-3d-hub-help/unit-ids
-- options follow "-":

$ print {atomno=3}.label("%[unitid]") // includes residue and atom

|1|A|G|1|OP1|||

$ print {atomno=3}.label("%[unitid-r]") // residue only

|1|A|G|1||||

$ print {atomno=3}.label("%[unitid-mr]") // adds model id

1EHZ|1|A|G|1||||

$ print {atomno=3}.label("%[unitid-mra]") // full unitID

1EHZ|1|A|G|1|OP1|||

$ print {atomno=3}.label("%[unitid-mrat]") // full unitID, right-trimmed

1EHZ|1|A|G|1|OP1

-- Note that the full 8-line unit ID is produced under all circumstances.
This is important, because string-matching of unit ids will not work
without all fields completed. For example:

|1|A|G|1

would match

|1|A|G|11

without the closing "|". Likewise,

|1|A|G|11

is not a match for the insertion residue

|1|A|G|11|||3|

-- [Editorial note: I agree that it was ill-advised to put the insertion

code at the end. This makes it impossible to efficiently match
residues in full-atom unit IDs.]

-- Note that in an actual atom label, one needs to add "\n" at the end
and have the label in quotes in order to avoid having "|" mean "new line"

label "%[unitid]\n"
 not just

label %[unitid]

This is a consequence of having defined "|" as new line early on in Jmol

development.

bug fix: quoted labels containing \n are supposed to ignore | as new-line char

new feature: select shortcuts for nucleic acid structures

-- for example: select junctions; select kissingloops
-- activated after load =xxxx/dssr or calculate structure dssr
-- includes:
"@bulges within(dssr,'bulges')",
"@coaxStacks within(dssr,'coaxStacks')",
"@hairpins within(dssr,'hairpins')",
"@hbonds within(dssr,'hbonds')",
"@helices within(dssr,'helices')",
"@iloops within(dssr,'iloops')",
"@isoCanonPairs within(dssr,'isoCanonPairs')",
"@junctions within(dssr,'junctions')",
"@kissingLoops within(dssr,'kissingLoops')",
"@multiplets within(dssr,'multiplets')",
"@nonStack within(dssr,'nonStack')",
"@nts within(dssr,'nts')",
"@naChains within(dssr,'naChains')",
"@pairs within(dssr,'pairs')",
"@ssSegments within(dssr,'ssSegments')",
"@stacks within(dssr,'stacks')",
"@stems within(dssr,'stems')",

TODO: document <<<<<-------

JmolVersion="14.3.16_2015.09.15"

bug fix: JSME's noncanonical SMILES does not match Jmol's standard SMILES for
aromatics
-- solution is to use /noncanonical/ with find().

bug fix: JSmol does not automatically start non-English language

TODO: document ------>>>

new feature: SMILES /noncanonical/

-- matches Jmol's aromatic with JSME's "noncanonical" aromatic
$ load $aspirin
$ show smiles
c1=cc=cc2=c1C(O)=O.O2C(C)=O
$ print {*}.find("smiles", "/noncanonical/C1=CC=CC(OC(C)=O)=C1C(O)=O")
({0:20})
$ print "c1=cc=cc2=c1C(O)=O.O2C(C)=O".find("smiles",
"/noncanonical/C1=CC=CC(OC(C)=O)=C1C(O)=O")
13

new feature: {*}.find("SMILES", "NOAROMATIC")

-- creates nonaromatic (noncanonical) SMILES
new feature: JmolSQL x.select("...")
-- shortcut for x.getProperty("[select ... ]")
-- x should by an associative array {key:value,..} or a sequential array
[a,b,c,d]

new feature: JmolSQL {associative array}.select("xxx** where...")

-- double * indicates desire to return full sub-arrays, with keys
-- "all keys starting with "xxx";
-- uses LIKE
-- can be at beginning or end or both: xxx**, **xxx, **xxx**
-- WHERE clause is optional
-- similar to [array].select("** where

TODO: document <<<<<-------

JmolVersion="14.3.16_2015.09.14"

bug fix: load data [2D mol structure...] filter "2D" not working
bug fix: Crystallographic Open Database CIF files have unusual atom_site_label
("MgT")
and no atom_site_type_symbol, leading to missing element assignments

JmolVersion="14.3.16_2015.09.09"

#ignore:
#new feature: SMILES/SMARTS atom designations [C(xxxx)]
# -- allows pointing to the same atom without connection numbers
# -- (xxxx) may be anything, including just ()
# -- definition may be anywhere in bracketed atom specification
# -- any additional primitives in referring expression will be ignored
# -- involves only a very simple addition to parser code
# -- Jmol is not currently creating these strings, just interpreting them
# -- rationale:
#
# One basic aspect of SMILES is that it efficiently uses numbers to
# indicate connectivity using a process of "opening" bonds and "closing" them.
# Along with radical (.) notation, this is totally sufficient for describing
# any connected network of atoms, including situations where the ordering
# of connections is critical (e.g., in describing stereochemistry). Basically,

# one can simply list all the atoms in an arbitrary order as single-atom
# components (separated by "."), then assign bonds as desired, in whatever
# order is desired.
#
# The problem comes when attempting to indicate stereochemistry for
# centers with more than six substituents or with geometries that are
# outside the standard set of AL, TH, TP, SP, and OH. In such cases,
# there may arise situations where the ordering of unbonded substituents
# will be critical. An example is crystal structures of metals and metal
# alloys. In this situation there are no covalent bonds. The need is to
# be able to compare two such crystal structures.
#
# The solution is to create SMARTS and SMILES strings for complex
# "atomic environments" consisting of a central atom and any number of
# nearby atoms, using a cutoff radius rather than a bonding pattern.
# One possibility is to create a "pseudobond" that connects the central
# atom to all of its connected atoms, but this is not really necessary and
# slows processing significantly. Instead, the [@PHn] syntax proposed here
# allows the polyhedral environment to be specified only for the polyhedron
# itself, exclusive of the central atom.
#
# By providing a means of referring to a specific previously defined atom in a
# SMILES or SMARTS string, we can allow an atom in such an arrangement
# to be part of two different polyhedra.
#
# Thus, although isolated polySMARTS can be implemented without atom
referents,
# extending that to more complex multi-atom polySMARTS searches requires them.
#
# -- example, simple branched organic
#
# $ load $t-butylmethylether
# $ select on search("[O][C(a)H0].[C(a)]C")
#
# 5 atoms selected
#
# same as
#
# $ select on search("[O][CH0](C)")
#
# -- note that [C(2)] and [O(2)] are not sensible and may be disallowed.
#

code: javajs.util reconciled with swingjs project

bug fix: polyhedra.stereoSmiles --> polyhedra.polySmiles

new feature: polyhedron.polySmiles adds central atom

-- example:

load SF6.smol -1
polyhedra
calculate symmetry polyhedra
x = {polyhedra}.polyhedra.polySmiles
print x

//* S1 #1 *// [S@PH6].

//* F6 #7 *// [F]1234.
//* F2 #3 *// [F]5672.
//* F3 #4 *// [F]849%10.
//* F4 #5 *// [F]%11%10%126.
//* F1 #2 *// [F]937%12.
//* F5 #6 *// [F]8%1151

print polyhedron(x).atomname

S1

JmolVersion="14.3.16_2015.09.08"

code: Efficient JSON parser javajs.util.JSONParser

-- requires object being parsed to be an object (bounded by "{" and "}")
JmolVersion="14.3.16_2015.09.06"

new feature: 3DNA DSSR JSON mode

-- http://x3dna.bio.columbia.edu/dssr/report.php?id=1ehz&opts=--more%20--json=ebi-
no-str-id
-- uses unit ids
-- preliminary version is /dssr1 but will replace /dssr

load =1ehz/dssr1
cartoons only;
color @{within(dssr,"junctions")} blue
color @{within(dssr,"hairpins")} white

new feature: JSON dssr loading and interpretation

load =1ehz
dssr = eval(load("1ehz.dssr.json"));
y = within(dssr.junctions)
color @y blue

bug fix: dssr = "testing" works, but then print dssr just prints "DSSR"
-- was true for all within() function keywords, such as substructure, search,
sequence, etc.

new feature: select within("1ehz|1|A|G|45||||")

new feature: print within("1ehz|1|A|G|45||||")
-- unit IDs
-- see http://rna.bgsu.edu/main/rna-3d-hub-help/unit-ids
-- used for annotations, validations, dssr, and rna-3d processing
-- pdbid|model|chain|RESNAME|resno|ATOMNAME|altcode|inscode|symmetry
-- can truncate trailing (but not leading) pipe symbols
1ehz|1|A|G|15, |1|A|G|15|C2
-- requires at minimum a model number, chain, and residue number
|1|A||15
-- ATOMNAME blank indicates full residue, with altcode indicating "this alt_id or
no alt_id" (a configuration)
-- ATOMNAME nonblank indicates one atom, with altcode indicating "exactly this
alt_id" (a location)
-- can be multiple, white space, comma, "]", "[", and double quote ignored
1ehz|1|A|G|15||||,1ehz|1|A|U|59||||,1ehz|1|A|C|60|||

// Unit Identifier Specification

//
// We describe the type and case sensitivity of each field in the list below. In
addition, we list which item in the mmCIF the data for each field comes from. We
also show several examples of the IDs and their interpretation at the end.
//
// Unit ids can also be used to identify atoms. When identifying entire
residues, the atom field is left blank.
//
// PDB ID Code
// From PDBx/mmCIF item: _entry.id
// 4 characters, case-insensitive
// Model Number
// From PDBx/mmCIF item: _atom_site.pdbx_PDB_model_num
// integer, range 1-99
// Chain ID
// From PDBx/mmCIF item: _atom_site.auth_asym_id
// <= 4 character, case-sensitive
// Residue/Nucleotide/Component Identifier
 // From PDBx/mmCIF item: _atom_site.label_comp_id
// 1-3 characters, case-insensitive
// Residue/Nucleotide/Component Number
// From PDBx/mmCIF item: _atom_site.auth_seq_id
// integer, range: -999..9999 (there are negative residue numbers)
// Atom Name (Optional, default: blank)
// From PDBx/mmCIF item: _atom_site.label_atom_id
// 0-4 characters, case-insensitive
// blank means all atoms
// Alternate ID (Optional, default: blank)
// From PDBx/mmCIF item: _atom_site.label_alt_id
// Default value: blank
// One of ['A', 'B', '0'], case-insensitive
// Insertion Code (Optional, default: blank)
// From PDBx/mmCIF item: _atom_site.pdbx_PDB_ins_code
// 1 character, case-insensitive
// Symmetry Operation (Optional, default: 1_555)
// As defined in PDBx/mmCIF item: _pdbx_struct_oper_list.name
// 5-6 characters, case-insensitive
// For viral icosahedral structures, use \u201CP_\u201D + model number
instead of symmetry operators. For example, 1A34|1|A|VAL|88|||P_1
//
// Examples
//
// Chain A in 1ABC = \u201C1ABC|1|A\u201D
// Nucleotide U(10) chain B of 1ABC = \u201C1ABC|1|B|U|10\u201D
// Nucleotide U(15A) chain B, default symmetry operator = \u201C1ABC|1|B|U|
15|||A\u201D
// Nucleotide C(25) chain D subject to symmetry operation 2_655 =
\u201C1ABC|1|D|C|25||||2_655\u201D
//
// Unit ids for entire residues can contain 4, 7, or 8 string separators (|).

TODO: document <<<<<-------

bug fix: after atom deletion, atom iterator still finds atoms.
-- was not reinitializing the binary search after atom deletion
-- affects polyhedra, within()
$ load $caffeine
$ delete _N
4 atoms deleted
$ print {*}.count
20
$ print within(14.0, {c6}).count
24

JmolVersion="14.3.16_2015.09.05"

new feature: POLYHEDRA

-- same as POLYHEDRA BONDS {selected}
new feature: POLYHEDRA 4
-- same as POLYHEDRA 4 BONDS {selected}
new feature: POLYHEDRA OFFSET 1.4
-- same as POLYHEDRA COLLAPSED faceCenterOffset 1.4
new feature: POLYHEDRA COLLAPSED 1.4
-- same as POLYHEDRA COLLAPSED faceCenterOffset 1.4

code: Polyhedra work, including more efficient algorithms for completing set of
faces

bug fix: tracking down thread-safe issue in application console

bug fix: in Java, mouse should not lose control if moved out of application

JmolVersion="14.3.16_2015.09.04"

bug fix: Mac OS does not add modifiers (left, right, ctrl, etc.) to drag operations

JmolVersion="14.3.16_2015.08.31"

bug fix: MOVE command with 0 time does not work

JmolVersion="14.3.16_2015.08.31"

bug fix: plot property with nothing more throws Exception

bug fix: Gaussian Dialog does not add final line ending when saving

new feature: Jmol SMILES/SMARTS generic polySMILES polyhedron option @PHn(....)

-- totally generic; will work with any number of connected atoms
-- suitable replacement for all TP, OH, etc.
-- standard equivalence to [C@] is [C@PH4(234)]
-- standard equivalence to [C@@] is [C@PH4(432)]
-- "reverse" option via "!": [C@PH4(!234)]
-- designation around any or all of the attached atoms is possible. For
tetrahedra, this is
redundant, but for higher number of vertices, it may not be. This designation
is
done using "." to separate atoms.
-- so [C@] is [C@PH4(234)] or [C@PH4(!432)] or [C@PH4(.134)]
-- implied H as in [CH@] will be atom 1 if this is the first atom; 2 if not --
Br[CH@]....
(same as in standard tetrahedral)

-- not implemented yet for SMARTS searching of SMILES strings

$ load $2-bromobutane
$ show smiles
Br[C@@H](C)CC
$ print {*}.find("Br[C@](C)(H)CC")
({0:5})
$ print {*}.find("Br[C@PH4(234)](C)(H)CC")
({0:5})
$ print {*}.find("Br[C@PH4(234)](H)(C)CC")
({})
$ print {*}.find("Br[C@PH4(432)](H)(C)CC")
({0:5})
$ print {*}.find("Br[CH@@](C)CC")
({0:4})
$ print {*}.find("Br[CH@PH4(.134)](C)CC")
({0:4})
$ print {*}.find("Br[CH@PH4(!.134)](C)CC")
({})

-- :)

JmolVersion="14.3.16_2015.08.30"
code: refactoring of smiles package

new feature: preliminary no-limit SMILES polyhedron stereochemistry @PHn

-- very preliminary
-- the format relies on specifying the order of bonds, so it
creates a new component for each atom in the polyhedron, and it
then arranges all bonds listed in @/CCW or @@/CW rotation as projected
into the plane perpendicular to the line connecting the given (polygon vertex)
atom and the (central) reference atom.
-- example:

$ load $methane
$ polyhedra 4
$ calculate symmetry polyhedra
C1 #1 Td

$ print @1.polyhedra.polySmiles
//* C1 #1 *// [C@PH4].
//* H5 #5 *// [H]123.
//* H2 #2 *// [H]245.
//* H3 #3 *// [H]356.
//* H4 #4 *// [H]641

-- thus, stereochemistry is set based on the winding of the atom environment.

-- the reference atom is listed first, but it need not be connected to the other
atoms, and in fact for polyhedra we leave it out (note that it is not
connected)
-- there is no limit to the number of connections any particular connecting atom
can have. So this covers all general SMILES stereochemistry.
-- a match is when the proper winding is found for all vertices.

load $C(Br)(Cl)F
color chlorine blue
polyhedra 4 bonds distancefactor 3.0
calculate symmetry polyhedra
print @1.polyhedra.polySmiles

C1 #1 C1

//* C1 #1 *// [C@PH4].

//* H5 #5 *// [H]123.
//* Br2 #2 *// [Br]245.
//* Cl3 #3 *// [Cl]356.
//* F4 #4 *// [F]641
$ invertselected
$ polyhedra 4 bonds distancefactor 3.0
calculate symmetry polyhedra
print @1.polyhedra.polySmiles

C1 #1 C1

//* C1 #1 *// [C@PH4].

//* H5 #5 *// [H]123.
//* Br2 #2 *// [Br]245.
//* Cl3 #3 *// [Cl]641.
//* F4 #4 *// [F]356
new feature: Jmol SMILES and SMARTS accepts look-back bond targeting using (n)
where n is the sequential atom in the pattern.
-- for example:

$load cyclopentane
print {*}.find("CCCCC(1)") # cyclopentane ring

-- will be very important in building around [@PHn] stereochemistry, because

these
components need to have no other connections, at least at the point of
description.
Then if we need to attach to these, we can do so by connecting using this
look-back
technique.

bug fix: Jmol bioSMARTS string-based search not implemented correctly

-- for example, "~p~AC:A".find("SMARTS","~p~A:C", true) should give [[2,1]]

new feature: Jmol SMILES trigonal pyramidal stereochemistry

-- same as tetrahedral, put without the fourth group.

new feature: {*}.find("SEQ")

new feature: {*}.find("SEQ", true)
new feature: {*}.find("SEQ", "H")
-- no-comment Jmol bioSMILES:

$ load =3ll2
$ print {carbohydrate}.find("seq")
~c~[MAN][MAN][MAN].~c~[MAN][MAN].~c~[MAN][MAN][MAN]
$ print {carbohydrate}.find("seq", true)

code: much more efficient selection for groups, types of monomers, polymers, etc.

bug fix: {*}.find("SMILES",true) should default to covalent crosslinks

bug fix: {*}.find("SEQUENCE",true) should not include hydrogen bonded crosslinks

undocumented feature: Jmol bioSMILES includes ~c~ for carbohydrate

-- for example:

$ load =3LL2
SUGAR BINDING PROTEIN 28-JAN-10 3LL2
MONOMERIC GRIFFITHSIN IN COMPLEX WITH A HIGH-MANNOSE BRANCHED
CARBOHYDRATE
found biomolecule 1: A

$ select carbohydrate
168 atoms selected
$ show smiles true
//* Jmol bioSMILES 14.3.16_2015.08.29 2015-08-29 12:03 1 *//
//* chain A CARBOHYDRATE 122 *// ~c~[MAN]:1[MAN]:2[MAN] //* 124 *//.
//* chain A CARBOHYDRATE 125 *// ~c~[MAN]:2[MAN] //* 126 *//.
//* chain A CARBOHYDRATE 127 *// ~c~[MAN]:1[MAN][MAN] //* 129 *//

new feature: show SMILES TRUE

-- shows bioSMILES
new feature: {*}.find("SEQUENCE","H") adds hydrogen-bonded crosslinks
bug fix: select within(polymer, water) should select nothing
bug fix: select !within(polymer, *) should not select nothing

bug fix: SMILES/SMARTS not accepting two separate processing directives such as
/noaromatic/ /nostereo/
new feature: GaussianReader reads high precision vibrational mode data
-- Gaussian input options must include Freq=(HPModes)
new feature: GaussianRedaer filter "NOHP" flag ignores high precision vibrational
mode log info
new feature: Gaussian FCHK file reader reads vibrational modes
-- Gaussian input options must include Freq=(SaveNormalModes)

JmolVersion="14.3.16_2015.08.26"

new feature: SMARTS conformational search no longer limited to one range.

-- example:

select on search("{[CH3]}(.t:50,70,-70,-50)CC{[CH3]}")

JmolVersion="14.3.16_2015.08.25b"

bug fix: {3/, 2/, 1/} notation broken

JmolVersion="14.3.16_2015.08.25"

bug fix: JmolThread should use setTimeout in resumeEval

new feature: JmolSMILES $(.x:1,2,3,4,5,6,7,8)

-- x is oen of d,a,t
-- up to four ranges per measurement
new feature: print {2.1}.find("SMILES",{1.1})

bug fix: compare() function returning matrix with translation about center, not
origin
bug fix: print compare({1.1},{2.1}, "SMILES", "stddev") broken
bug fix: select search("[$(select atomno < 5)]") broken
bug fix: select search("[$(select atomno < 5) or @5]") broken

new feature: _hoverLabel

-- reports general hover label set by hover command

new feature: _hoverEnabled

-- reports if hover is enabled or not

bug fix: calculate partialCharge does not store result if all values are 0 (Otis
Rothenberger)
bug fix: still problems with aTest = "testing"; x = [aTest:aTest] or a =
[property_MYINFO:aTest] (Rolf Huehne)
bug fix: cross(a,b) broken
bug fix: write PDB broken; works without "PDB" keyword broken in 14.3.15_2015.06.18

new feature: /invertStereo/ flag for SMARTS search

-- allows quick check for enantiomers
-- example: select search("/invertStereo/C[C@H](Br)CC") will match (R)-2-
bromobutane
 even though it is for (S)-2-bromobutane

FEATURE CHANGE: Definitions of dna, rna, purine, and pyrimidine were ambiguous and
not particularly viable for group fragments. This is much clearer
now: Fragments and P-only and N-only monomers are identified by
name only:

// These masks are only used for P-only and N-only polymers
// or cases where there are so few atoms that a monomer's type
// cannot be determined by checking actual atoms and connections.
// They are used for NucleicMonomer or AminoMonomer classes only as
// a last resort.
//
// I A G
// purine: 100101 = 0x25

// UT C
// pyrimidine: 011010 = 0x1A
//
// +IUTACGDIUTACG IUTACG
// rna: 110000 000000 110111 = 0x30037

// +IUTACGDIUTACG IUTACG
// dna: 001111 111111 001000 = 0x0FFC8

bug fix: SMILES recognizes atom name [*.CA] but not residue name [ALA.*]
bug fix: Jmol BioSMILES broken

bug fix: set cartoonLadders with phosphorus-only polymers crashes Jmol

bug fix: protein and nucleic are not set properly for non-monomer groups (Eric
Martz)
-- broken in Jmol 14.3.11 (12/13/2014)
-- general definition of protein is from having CA, C, and N. But there
are situations where we know it is protein from its group name (ALA,LEU..)
despite the fact that it is just one atom. Same for nucleic.
-- note that non-canonical (HETERO) amino acids or nucleic bases that do not have
the requisite atoms to identify them as such will still not test positive for
"protein" or "nucleic".

JmolVersion="14.3.16_2015.08.21"

bug fix: Tools...Spectra...JSpecView broken

JmolVersion="14.3.16_2015.08.21"

new feature: load var x

-- same as load "@x"
-- similar in syntax to write var x t.png
-- example:

var x = load("quartz.cif")
load var x {1 1 1}

bug fix: creating and running and saving binary hash from PNGJ fails
-- allows creating an associative binary array from a PNGJ file
then modifying it and loading that variable
then saving it as a new PNGJ file
 -- initial PNGJ file is not necessary if binary array x is created by some other
means
-- example:

var x = load("test.png",true)
load "@x"
write test2.png as PNGJ

bug fix: hover callback is not supposed to be stopped with HOVER OFF
bug fix: atom.sx and atom.sy and atom.sz report incorrectly when antialiasing is on
bug fix: write VAR x "test.png" creates a ZIP file instead of a PNGJ file when x is
from load("test.png",true)
bug fix: write test.png as PNGJ (without initial quotes) fails

JmolVersion="14.3.16_2015.08.19"

bug fix: PyMOL reader does not load surface from PNGJ file
bug fix: PDB reader can skip assignments of secondary structure after first
structure loaded during session

JmolVersion="14.3.16_2015.08.18"

bug fix: PyMOL reader not reading "H69" as "helix" (RGS-

Ga_8pdb_structures_aligned_S90_20.5.15.pse)
bug fix: PyMOL labels offset in Y direction (down.pse) see
http://noys3.weizmann.ac.il/a2jb/browse
bug fix: PyMOL session with isosurface cannot be read from state
known bug: RGS-Ga_8pdb_structures_aligned_S90_20.5.15.pse has two frames; showing
frame 2 with no displayed atoms

JmolVersion="14.3.16_2015.08.17"

bug fix: select %? not working

bug fix: select ^? not working

JmolVersion="14.3.16_2015.08.17"
released

bug fix: PDB reader cuts off long titles.

bug fix: slab setting by wheel can be unintentional
bug fix: wheeling slab could run range unintentionally way too high or low

new feature: slab/depth setting.

-- these enable wheel actions

bindAction(SINGLE|CTRL|WHEEL, ActionManager.ACTION_wheelZoom);
bindAction(SINGLE|SHIFT|WHEEL, ActionManager.ACTION_wheelZoom);
bindAction(SINGLE|CTRL|SHIFT|WHEEL, ActionManager.ACTION_wheelZoom);

-- these enable slab-wheel actions

bindAction(SINGLE|CTRL|WHEEL, ActionManager.ACTION_slab);
bindAction(SINGLE|SHIFT|WHEEL, ActionManager.ACTION_depth);
bindAction(SINGLE|CTRL|SHIFT|WHEEL, ActionManager.ACTION_slabAndDepth);

JmolVersion="14.3.16_2015.08.16"
run up to full documentation

JmolVersion="14.3.16_2015.08.15"

new feature: xxx.array

-- forces xxx if xxx is already an array, otherwise returns an array created from
xxx.
-- matrix3f and matrix4f are converted to standard 3x3 or 4x4 arrays; others are
returned as [ xxx ].
-- can be used to force an array where a string or other single value will be
returned.
-- particularly useful to force an array from a bitset operation that is evaluated
for one atom.
-- example:

print {altloc=='A'}.sort # causes an error if {altloc="A"} is one atom

print {altloc=='A'}.array.sort # forces an array [ "A" ]

bug fix: x.array.pivot returns "NaN" for empty array -- should return an empty
associative array

JmolVersion="14.3.16_2015.08.14"

bug fix: label "3%" reads "3null"

bug fix: {*}.label = ... resets offsets, fonts, and alignment
bug fix: label "3%%" is saved in the state as "3%"

JmolVersion="14.3.16_2015.08.13"

released

JmolVersion="14.3.16_2015.08.12"

released - but a bad build

bug fix: set labeloffset 4 4 (specifically) just centers label

bug fix: var b = a..B fails (found by Rolf Huehne)
-- non-lower-case associative array name same as user variable name
turned into lower case and then looked up as a["b"] instead of a["B"], so not
found

bug fix: show xxx (variable) broken in 4.3.15_2015.06.13

JmolVersion="14.3.16_2015.08.11"

released

bug fix: a = {*}.label("%[xxx]") does not work.

bug fix: "".format([a,b]) crashes Jmol

new feature: load <mmCIF file> filter "addBonds"

-- processes _struct_conn records
-- inter-group connections only
-- includes _struct_conn bond types:
covale covalent bond
covale_base covalent modification of a nucleotide base
covale_phosphate covalent modification of a nucleotide phosphate
covale_sugar covalent modification of a nucleotide sugar
 disulf disulfide bridge
metalc metal coordination
-- ignores _struct_conn bond types:
hydrog hydrogen bond
mismat mismatched base pairs
modres covalent residue modification
saltbr ionic interaction

new feature: load *1crn*

-- loads PDBe "updated" CIF files to allow CONECT-like bond creation
-- for example, http://www.ebi.ac.uk/pdbe/static/entry/1h68_updated.cif
-- suitable replacement for PDB CONECT
-- processes _chem_comp_bond and _struct_conn categories
-- presence of _chem_comp_bond will process _struct_conn as well, regardless of
filter "addbonds"
(because _chem_comp bonds are only intra-group, and for full CONECT-like
behavior, we need all bonds)

JmolVersion="14.3.15_2015.08.09"

bug fix: CML reader can fail (e.g. nsc244a.cml)

code: refactoring of JmolDataManager

JmolVersion="14.3.15_2015.08.08"

new feature: atom property "monomer" same as %g

new feature: atom property "seqcode" same as %r
new feature: load "test.pdb" from write property atomno temperature now restores
values for atomno and temperature for points on plot

bug fix: label %g does not indicate group index in chain

bug fix: JSmol does not recognize label %W %g %r %O etc. with single digits where
there is no %[xxx] equivalent

bug fix: "print stateVersion" not reporting as documented.

bug fix: write property atomno temperature "test.pdb" does not preserve long
residue names from CIF files or long atom names from other file types

JmolVersion="14.3.15_2015.08.06"

bug fix: stereo setting should not be saved in state.

-- though saved, it was not by default set to normal,
-- thus influencing later loads.

bug fix: STEREO not implemented in JavaScript

new feature: STEREO DTI

-- left/right dual panel, as just STEREO
-- compresses width by 50% for DTI mode (Dimension Technologies, Inc.)

bug fix: calculate STRUTS broken for 3dfr, with peptide ligand MTX

JmolVersion="14.3.15_2015.08.01"

bug fix: SMARTS matching broken for [r5] ring designation

bug fix: reference to functions as commands requires lower case:

-- for example:
 function F(a){ print a }
F("test") // OK
f("test") // OK
f "test" // OK
F "test" // fails

JmolVersion="14.3.15_2015.07.30b"

bug fix: JavaScript deletion of array elements fails for int[] arrays.

JmolVersion="14.3.15_2015.07.30"

new feature: set multipleBondBananas TRUE

-- displays multiple bonds as banana bonds
-- does not carry over after model loading

new feature: set multipleBondSpacing 0.15; set multipleBondRadiusFactor -1.0

-- positive number for spacing but negative for radiusFactor rotates fixed
multiple bonds 90 degrees.

bug fix: magnetic spin vectors do not render properly (broken in

14.3.13_2015.05.12)

JmolVersion="14.3.15_2015.07.29"

new feature: [Font] button added to ScriptEditor

bug fix: config 2 and select config=2 may not work properly (still)
bug fix: minimization of PCl4 (==PC4) does not auto-switch to UFF from MMFF94 (bond
key not set)

FEATURE CHANGE: javajs.awt.Dimension dependency removed from JmolViewer and

JmolStatusListener interfaces
-- changed to int[]

JmolVersion="14.3.15_2015.07.22"

bug fix: config 1 does not work; listing is not complete.

JmolVersion="14.3.15_2015.07.11"

bug fix: format("%5.-5i") broken -- only shows right four digits if # digits is
5.
bug fix: write PDB broken for some systems (14.3.12)

JmolVersion="14.3.15_2015.07.09"

released as 14.2.15_2015.07.09

bug fix: load "xxx" 1 {10 10 10} does not recognize lattice information when model
number is given (broken in 07.07)

JmolVersion="14.3.15_2015.07.08c"

bug fix: load files "xxx.png|xxxx" "xxx.png|zzzz" not read from state properly
bug fix: polyhedra not saved in state property
bug fix: moving atoms with 4x4 matrix not saved in state
bug fix: moving of an atom having a polyhedron fails to move the polyhedron as well

new feature: smiles2.find("SMILES",smiles1, asMap, allMappings)

-- asMap = TRUE (default false) indicates you want an atom
correlation map indicating positions in smiles2 corresponding to smiles1
-- allMappings = TRUE (default false) indicates you want
all mappings, not just the first found
-- returns a number, -1, 0, n>0 when asMap is false (allMappings ignored)
-- returns int[] when allMappings is false
-- returns int[][] when allMappings is true
-- example:
var s1 = atom1.polyhedron.getProperty("SMILES")
var coords = atom2.polyhedron.getProperty("vertices")
var s2 = atom2.polyhedron.getProperty("SMILES")
var coords2 = atom2.polyhedron.getProperty("vertices")
var map12 = s2.find("SMILES", s1, true, false)
var coords2Mapped = []
for (var i in map12) coords2Mapped.push(coords2[i + 1])
coords2 = coords2Mapped
var mat = compare(coords1, coords2)
select {1.1}
rotateselected @mat

JmolVersion="14.3.15_2015.07.07c"

bug fix: x.getProperty("[select name where composition[1] == 0.5]")

-- the [ there is tripping us up. True, ..1 could be used instead as well.

JmolVersion="14.3.15_2015.07.07b"

bug fix: 2015.07.06 breaks text writing in JSmol

bug fix: Crystal reader cannot handle TOTAL ENERGY CORRECTED... line

new feature: JSmol Jmol._persistentMenu = true

-- allows menu to persist and not be removed

new feature: JSmol <div id=JmolApplet0_console></div> sets a place on the page

for the JSmol console.

new feature: load xxx filter "latticeScaling=1.2"

-- scales model based on a crystal lattice
-- allows volume matching for crystal comparison

bug fix: SMARTS processing with "." may not find substructure

JmolVersion="14.3.15_2015.07.03"

bug fix: mmCIF reader does not recognize load MODEL ...
bug fix: PDB reader should be reading load "" [1 3 4] as MODEL record numbers, not
sequential numbers
bug fix: load MODELS "" [1 3 4] does not work (although load "" [1 3 4], without
with MODELS keyword, works)

clarification:

load "" 1 # loads the first model in a file when not PDB or mmCIF.
load "" 1 # loads the model with MODEL 1 record for a PDB file.
load "" 1 # loads the model with _atom_site.pdbx_PDB_model_num = 1
for an mmCIF file
load "" [1] # same as load "" 1; brackets allow for more than one
model, for instance [1 3 5]
load MODELS ({1}) "" # always loads the SECOND model in a file

JmolVersion="14.3.15_2015.06.30"

bug fix: POVRay and VRML exporters mishandle label backgrounds

bug fix: exports not handling rockets correctly

JmolVersion="14.3.15_2015.06.19c"

bug fix: 1/{a b c} gives 0, not 1/length({a b c})

JmolVersion="14.3.15_2015.06.19b"

new feature: MACRO command

-- runs predefined script, generally defining new functions of general use
-- contributions welcome!
-- will be expanded

$ macro aflow
running http://aflowlib.mems.duke.edu/users/jmolers/jmol/spt/AFLOW.spt
aflowLoad(binaryAlloy) loaded
aflowBinaries loaded
aflowDualArray(binaryAlloy, a, b) loaded
aflowDualWrite loaded
aflowConvexHull(binaryAlloy) loaded
aflowCheckBinary(binaryAlloy) loaded
aflowGetPG(binaryAlloy, a, range1, range2,radius) loaded
$ aflowLoad("AgAu")
294 models

$ print aflowConvexHull
{
"Cb" : 0.0
"Hf_eV_VASP" : 0.0
"modelNumber" : 2
}
{
"Cb" : 0.25
"Hf_eV_VASP" : -0.0472733
"modelNumber" : 26
}
{
"Cb" : 0.5
"Hf_eV_VASP" : -0.085589
"modelNumber" : 180
}
{
"Cb" : 0.75
"Hf_eV_VASP" : -0.0463823
"modelNumber" : 25
}
{
"Cb" : 1.0
"Hf_eV_VASP" : 0.0
 "modelNumber" : 260
}

bug fix: AFLOW binary file reader can fail with certain VASP formats containing
both in-line atom labels and atom elements prior to #elements line.
(AlPd#5, for example)

JmolVersion="14.3.15_2015.06.19"

new feature: pt.distance(plane,ptRef)

-- returns a negative distance if pt and ptRef are on different sides of the plane
-- useful for constructing 3D convex hulls and polyhedra, where all points
must be on the same side of all planes

new feature: removing empty array values using array.find() and opposite using
array.find("")
-- "empty" means an entry that is "", [], or {}
-- for example:

print [0 3 4 "" 5 {} [] 6].find()

[0 3 4 5 6]

print [0 3 4 "" 5 {} [] 6].find("")

[ "" {} [] ]

bug fix: msCIF reader can hang if occupancy is not fractional

bug fix: JSmol applet not returning full set of parameters in animFrameCallback
bug fix: load FILL command can fail if base unit cell is not part of the needed set
for the specified volume

JmolVersion="14.3.15_2015.06.18"

new feature: polyhedra ONLY

new feature: calculate symmetry POLYHEDRA

-- sets values for ShapeInfo.Polyhedra.smiles, .smarts, and .pointGroup

bug fix: wireframe ONLY (RESTRICT) executes polyhedral DELETE instead of OFF
bug fix: Polygons not indicating visibility when they are the only thing visible.
bug fix: x[++y] did not increment y. x[y++] and other contexts were fine

JmolVersion="14.3.15_2015.06.17"

new feature: extracting array of sequential arrays from array of associative arrays
-- pull out just the values desired into a sequential array
-- example, where b is an array of associative arrays [....., energy:...,
pointGroup....]

print b.format(["energy", "pointGroup"])

new feature: array of sequential arrays formatting using array.format("format")

-- example

energy_pg = b.format(["energy", "pointGroup"])

print energy_pg.format("%5.3f\t%5s")

new feature: associative array binning:

-- creates a pivot table of the bins
 -- adds keys "_bin", "_binMin", and "_binMax" to the initial array
-- example:

load "AgAu.aflow_binary"
polyhedra 4-24 3.65 unitcell translucent 0.2
m = _("aflowInfo[Select modelNumber where Cb=0.5]")
b = {@1 and model=m}.polyhedra.all.getProperty("[select
energy,pointGroup,modelNumber");
c = b.bin(-0.1,0.1,0.02,"energy")
print b.format(["energy", "pointGroup"]).sort(1).reverse.format("%5.3f %5s")

new feature: polyhedra highlight with select ON or set selectionHalos ON

new feature: getProperty("ShapeInfo.polyhedra") includes keys

atomIndex
atomNumber
center
energy // from model auxiliaryInfo _m.Energy, if available

faceCount
faces
modelIndex
modelNumber
smarts
smiles
vertexCount
vertices

new feature: polyhedra properties "smiles" and "smarts"

-- uses JmolSMILES, extending SMILES for periodic structures
-- smiles is a SMILES string for the polyhedron, not including its center atom.
-- smarts is smiles but replacing atom descriptors with *
-- can be searched for using x = polyhedron(s) where s is SMILES or SMARTS

new feature: polyhedron(smiles)

new feature: polyhedron(smarts)
-- searches for a polyhedron (which must be already present) matching the given
SMILES
-- for example:

// load a set of binary alloy structures

load "AgAu.aflow_binary"
// generate all polyhedra on the first atom of each model
select @1
polyhedra 4-24 3.65 unitcell translucent 0.2
// find all SMARTS codes for 12-vertex polyhedra; taking the first
x= polyhedra(12).polyhedra.all.getProperty("smarts")[1]
// find central atoms for all similar polyhedra
y= polyhedra(x)
// get their model numbers
print y.model.all
z= y.model.all
// make the current frame set just those models
frame @z
 -- not fully worked out

new feature: array.getProperty("xxxx")

-- same as getproperty(array, "xxxx")
-- drills down into an array of associative arrays to get sublist
-- can be used with [SELECT ... WHERE]

bug fix: ++x and x++ do not increment properly when in expressions
// no problem here because it is compiled as "x = x + 1"
x = 0
x++
print "x should be 1 " + x

// x does not increment, but the test passes

x = 0
if (++x) {
print "good"
}
print "x should be 1 " + x

// x does not increment, but the test passes ("bad" is not printed)
x = 0
if (x++) {
print "bad"
}
print "x should be 1 " + x
x = 0
// works
x++
// y is OK, but x does not increment
y = x++
print "x should be 2 " + x
x = 0
// z is OK, but x does not increment
z = ++x
print "x should be 1 " + x

// result:

x should be 1 1
good
x should be 1 0
x should be 1 0
x should be 2 1
x should be 1 0

JmolVersion="14.3.15_2015.06.16"
bug fix: msCIF reader failing for Legendre polynomials of order greater than 4
-- JavaScript fix for new double[m + 1][]
-- must use AU.newDouble2(m + 1);

JmolVersion="14.3.15_2015.06.14c"

bug fix: var firstPARAM = "p1_b"; x = [FIRSTParam: "p1_a"]; results in lowering of

case as [firstparam:....]
bug fix: set drawPicking draw;set drawpicking does not show handles
bug fix; point group not calculated when the selected atoms are a subset of a model
bug fix: x.find("SMILES") is incorrect for structures that have hypervalent atoms
and branches such as inorganic nitrates
bug fix: msCIF reading with two models, and only one has displacement modulation
causes "render error" crash
bug fix: msCIF reader failing for Legendre polynomials of order greater than 4
bug fix: DRAW for quadrilateral broken when perspective depth is turned off.
bug fix: SET ECHO IMAGE broken in JavaScript version

feature note: This version introduces several very powerful and very different
capabilities
to Jmol in the area of crystallography. Many of these features are
nonexistent
in other programs. They involve:

- an extension of SMILES to compare bonding topology irrespective of atom

identity.
(Are these two atom environments both iscoahedral?)

x = {@1 and 1.1 and connected(@1)}.find("SMILES", "*"}

y = {2.1}.find("SMARTS", x)

- the generation of polyhedra in crystal structures for which only the central
atom
may be loaded.
(What is the atom environment around Au3 in this crystal structure?)

load t.cif // just the unit cell, maybe just one atom even
polyhedra 4-12 UNITECELL @1

- the ability to load a given block of space (such as a 10x10x10-Angstrom cube)

with a crystal structure irrespective of its given unit cell.
(Are these two structures that have totally different unit cells really that
different?)

load t.cif FILL

load t.cif FILL 20
load t.cif FILL {20 10 10}
load t.cif FILL [{0 0 0} {5.2 5.2 0} {-5.2 5.5 0} {1.3 0 3.3}]

- the ability to show and draw the point group of a polyhedron

load t.cif
polyhedron 12 unitcell @1
select @1
show pointgroup POLYHEDRON
draw pointgroup POLYHEDRON

- the ability to extract information about polyhedra

print getProperty("shapeInfo.polyhedra[1]").keys

_ipt
center
modelIndex
planeCount
polygons
vertexCount
vertices
 - the ability to select polyhedra

select polyhedra
select polyhedra(4)

print polyhedra()
print polyhedra(4)

- the ability to draw points from derived arrays

draw diameter 0.2 points @{getProperty("shapeInfo.polyhedra[1].vertices")}

new feature: POLYHEDRA 12 UNITCELL

-- creates a polyhedron (12-gon in this case) around each of the
currerntly selected atoms that has that bonding environment
-- DOES NOT require atoms at these positions - can simply use the
unit cell and periodicity to find the relevant atom positions.
-- will check bonding as necessary using autobonding parameters
-- accepts all standard polyhedra options. For example:

polyhedra 12,16 3.5 UNITCELL

new feature: POLYHEDRA 4-16

-- allows a range of unit cell bonding patterns.
-- in this case, same as 4,5,6,7,8,9,10,11,12,13,14,15,16

polyhedra 4-16 3.5 UNITCELL

new feature: getProperty shapeInfo.polyhedra

print getProperty("shapeInfo.polyhedra[1]").keys

_ipt
center
modelIndex
planeCount
polygons
vertexCount
vertices

new feature: draw POINTS [ array of points ]

draw diameter 0.2 points @{getProperty("shapeInfo.polyhedra[1].vertices")}

new feature: show pointgroup POLYHEDRON

-- uses points from the polyhedron of the first selected atom
-- recommended to use specific atom reference in POLYHEDRA command:

select @21
polyhedron 3.5 UNITCELL
show pointgroup polyhedron

$ show pointgroup polyhedron

# 13 atoms
Oh Ci {2.1020985 -4.3122215 2.1430104}

Oh nC4 3 2
Oh C4_1 {0.99993926, -0.007795072, 0.0077921236}
Oh C4_2 {7.8514034E-7, -0.9997856, -0.020707628}
Oh C4_3 {7.619045E-7, 0.009661385, -0.9999533}

Oh nC3 4 2
Oh C3_1 {-0.58944535, 0.5712053, 0.57120806}
Oh C3_2 {-0.58944565, -0.5712049, -0.57120824}
Oh C3_3 {-0.5824926, -0.58349025, 0.5658989}
Oh C3_4 {0.5764604, -0.5864354, 0.5690228}

Oh nC2 9 1
Oh C2_1 {0.7004682, -0.71362424, -0.0092081865}
Oh C2_2 {0.7004673, 0.009209763, 0.7136251}
Oh C2_3 {0.99993926, -0.007795072, 0.0077921236}
Oh C2_4 {-0.70046806, -0.71362436, -0.009208187}
Oh C2_5 {-8.22445E-7, 0.7071046, -0.707109}
Oh C2_6 {7.8514034E-7, -0.9997856, -0.020707628}
Oh C2_7 {0.7056006, -0.019795598, -0.70833325}
Oh C2_8 {7.619045E-7, 0.009661385, -0.9999533}
Oh C2_9 {5.440252E-7, 0.70734024, 0.7068733}

Oh nS6 4 2
Oh S6_1 {-0.58944535, 0.5712053, 0.57120806}
Oh S6_2 {-0.58944565, -0.5712049, -0.57120824}
Oh S6_3 {-0.5824926, -0.58349025, 0.5658989}
Oh S6_4 {0.5764604, -0.5864354, 0.5690228}

Oh nS4 2 2
Oh S4_1 {0.99993926, -0.007795072, 0.0077921236}
Oh S4_2 {7.619045E-7, 0.009661385, -0.9999533}

Oh nCs 9 1
Oh Cs_1 {0.0, 0.7071068, -0.7071067}
Oh Cs_2 {0.0, -0.7071068, -0.7071068}
Oh Cs_3 {0.007949507, 0.020366998, -0.999761}
Oh Cs_4 {0.007952394, 0.999761, -0.020367}
Oh Cs_5 {1.0, 0.0, 0.0}
Oh Cs_6 {0.7030396, 0.014484465, 0.71100324}
Oh Cs_7 {0.7030395, 0.71100324, 0.014484464}
Oh Cs_8 {0.70023495, -0.008727634, -0.7138592}
Oh Cs_9 {0.7030395, -0.71100324, -0.014484464}

Oh type nType nUnique

Oh E 1 1
Oh Ci 1 1
Oh Cs 9 9
Oh Cn 16 23
Oh Sn 6 12
Oh TOTAL 46

-- displays a table showing point group information.

-- notice that not all the operators may be found because of settings of
set pointGroupDistanceFactor 0.2 being too tight a restriction.
new feature: draw POINTS <list of points or array of points>
new feature: draw POLYGON <list of points or array of points> -1
-- these two are identical; POINTS is a bit nicer.

load "file:/C:/temp/aflow/binary/AgCd.aflow_binary" 20 //filter "ca=0.5;nopack"

select @1 & 1.1

polyhedra 4-16 3.7 unitcell

x = within(4, true, "unitcell", {selected})

print x;

draw width 0.2 points @{x["points"]} color red mesh nofill translucent

new feature: select POLYHEDRA

-- selects central atoms of any atoms having polyhedra.

new feature: select polyhedra(4)

-- selects central atoms of any atoms having tetrahedral polyhedra.

new feature: x.find("SMILES","*")

-- creates a topology SMILES, involving just * and connections
-- does not include stereochemistry
-- allows comparison of connection patterns without respect to any other
consideration.
-- can be used to check equivalences in inorganic crystal structures.

code: SMILES code cleaned up.

code: most image loading is now asynchronous. (Not BMP, not from PNGJ files with
"|" in filename)
code: introducing interfaces to allow less use of @j2sNative and more traceability
of method calls in Eclipse

bug fix: polyhedra broken for number of vertices > 6.

-- needed smaller default distanceFactor (set to 1.5; formerly 1.85)
-- this setting is for any

code: to be released 6/11/15

JmolVersion="14.3.14_2015.06.10c"

bug fix: "transparent" PNG images as echos in front still hide pixels

code : PNG images with partial transparency are not supported.

They COULD be supported, but currently the rendering is
in the first pass, but it could be in a later pass.

code: g3d.ImageRenderer removed; code moved to g3d

bug fix: GaussianDialog fails to write element symbols

bug fix: animation buttons go to wrong first frame for FRAME [3 2 1]

bug fix: JSmol set echo IMAGE not working properly (Frieda Reichsman)

new feature: {atomset}.bondcount({atomset2})

 -- counts bonds to a specific set of atoms
-- result is an array

new feature: [array].pivot

-- creates a pivot table using strings, integers, or floats
-- result is a hash for which the keys are

$ print {*}.label("%a").pivot
{
"Ag" : 1561
"Cd" : 1360
}

$ load $caffeine
$ print {_N}.bondCount({_C})
3
3
2
3

$ print {_N}.bondCount({_C}).pivot
{
"2" : 1
"3" : 3
}
$

JmolVersion="14.3.14_2015.06.08"

new feature: [Font] button added to Console

_ by itself, not as a function, is shorthand for getProperty("auxiliaryInfo")

$ print _.keys

boundbox
group3Counts
group3Lists
modelLoadNote
models
properties
someModelsHaveFractionalCoordinates
someModelsHaveSymmetry
someModelsHaveUnitcells
symmetryRange

_m by itself, not as a function, is shorthand for

getProperty("auxiliaryInfo.models")[_currentFrame]

$ print format("json",_m.unitCellParams)

[ 0.0,0.0,0.0,0.0,0.0,0.0,0.0,-2.1660376,-2.1660376,0.0,-2.1660376,2.1660376,-
4.10273,0.0,0.0,NaN,NaN,NaN,NaN,NaN,NaN,NaN,NaN,NaN,NaN ]
 {atomset}._ by itself delivers a subset array of auxiliaryInfo.models for all
models in {atomset}

$ print {*}._..1..aflowInfo

(first model's aflowInfo)

_(key) prepends "auxiliaryInfo.models", delivering a modelCount-length array of

information

$ print _("aflowInfo[SELECT auid WHERE H__eV___VASP_ < 0]")

{atomset}._(key) selects for model Auxiliary info related to models of the

specified atoms

{atomset}.getProperty(key) defaults to atomInfo, but also allows key to start with

"bondInfo"

Examples:

print _("aflowInfo[select sg where volume_cell > 70]")

print {model>10}._("aflowInfo[select sg where volume_cell > 70]")

bug fix: [array].find("xxx") should always return a sub-array; previously if there

was only one hit, it returned that hit
bug fix: [array].find("xxx") should not return string equivalent even if it uses
that in the find.

JmolVersion="14.3.14_2015.06.07"

new feature: _m.xxx _m shortcut for

@{getProperty("auxiliaryInfo.models[<currentModel>]")}
-- much easier syntax for getting auxiliary information
-- <currentModel> was not available, so this was not easily determined
-- for example - a dynamic echo with model-specific info that changes when the
frame is changed
set echo top center
echo "@{_m.modelNumber}

new feature: _.currentModelIndex _ shortcut for @{getProperty("auxiliaryInfo",

"")}
-- much easier syntax for getting auxiliary information
new feature:

new feature: {*}.getProperty("atomInfo.xxx") alternative for

getProperty("atominfo.xxx", {*})
new feature: {*}.getProperty("xxx") same as {*}.getProperty("atomInfo.xxx")
new feature: {*}.getProperty("bondInfo.xxx") alternative for
getProperty("bondinfo.xxx", {*})
new feature: {*}._(...) same as {*}._getProperty(...)
-- note that {*}.getProperty was present but undocumented and not useful

bug fix: Console should be checking scripts after space-bar is pressed.

bug fix: script checking should not trigger screen refresh
code: refactoring of vi ewer.JC for label/echo business

new feature: set labeloffset range expanded to [-500,500]

new feature: set labelOffsetAbsolute x y

-- was undocumented as "set labelOffsetExact" but used in state (still available)
-- sets label to specific value; same as set labelOffset, but allows 0 in x or y
-- range [-500,500]

bug fix: dragging labels not working properly

bug fix: axisAngle (javajs.util.A4) not resetting angle to 0 --> wrong default
orientation saved to state immediately after RESET (broken in
14.1.6_dev_2014.01.16c)

JmolVersion="14.3.14_2015.06.05"

new feature: load "...." FILL BOUNDBOX

new feature: load "...." FILL UNITCELL
new feature: load "...." FILL [o va vb vc]
new feature: load "...." FILL [o vabc]
new feature: load "...." FILL

-- loads a crystal structure such that a given volume is packed

-- volume can be the current boundbox or the current unitcell
-- can specify origin and a,b,c vectors or origin and diagonal vector
-- no parameters --> {0 0 0} {10 10 10}
-- when not a crystal, just loads this model with the specified boundbox
-- simplification of initial idea (6/4/2015)

JmolVersion="14.3.14_2015.06.04"

new feature: _argCount, _arguments for functions and scripts

new feature: _caller for functions

-- a hashtable of local VARs defined in the calling function
-- note that _caller._caller is not valid. But you can define

var caller = _caller

and then that will be exposed to the next level of function calls.
Or you could use use it as a parameter:

function xx() {
....
yyy(_caller)
...

given t.spt:

function showme(a,b,c) {
var x = "showme"
print "c._arguments =" + (c ? format("json",c._arguments) : "<n/a>")
print "_argCount = " + _argCount + "\nx = " + x
print "_caller.x = " + _caller.x
print "_caller.caller.x = " + _caller.caller.x
print "_arguments = " + format("json", _arguments)
print " "
}
var x = "scriptlevel"
var caller = {}
showme(1)

function show2() {
var x = "show2"
var caller = _caller
showme(5,6,_caller,7,8,9)
}
show2(4)

$ t.spt("testing" ,"here")
c._arguments = <n/a>
_argCount = 1
x = showme
_caller.x = scriptlevel
_caller.caller.x =
_arguments = [ 1 ]

c._arguments = [ "testing","here" ]
_argCount = 6
x = showme
_caller.x = show2
_caller.caller.x = scriptlevel
_arguments = [ 5,6,{ "x": "scriptlevel","caller": { },"_arguments":
[ "testing","here" ] },7,8,9 ]

JmolVersion="14.3.14_2015.06.03"

new feature: AFLOW binary alloy file reader centers unit cells in all frames at the
same point

new feature; AFLOW binary alloy file reader can filter "list=xx" to produce a list
of values start with xx.

load "file:/C:/jmol-dev/bobtest/aflow/binary/AgCd.aflow_binary" {2 2 2} packed

filter "list=Hf_a"

new feature: AFLOW binary alloy file reader selective for a given composition:

load "file:/C:/jmol-dev/bobtest/aflow/binary/AgCd.aflow_binary" {2 2 2} packed

filter "Ca=0.5"

new feature: AFLOW binary alloy file reader reading -- DATA -- block into
associative arrays:

load "file:/C:/jmol-dev/bobtest/aflow/binary/AgCd.aflow_binary" {2 2 2} packed

print getProperty("auxiliaryInfo.models.aflowInfo['Hf_atom (VASP)']")

bug fix: [SELECT ... WHERE ...] can fail with spaces or [ ] in key names. For
example:

print getProperty("auxiliaryInfo.models.aflowInfo[SELECT Cb,\"Hf_atom [eV]

(VASP)\" WHERE Cb > 0.4 and Cb< 0.6]")
The call to the AFLOWLIB API to do this in Jmol involves forcing use of the POST
method. The following link will work only in Jmol:

http://aflowlib.mems.duke.edu/php/apool.php?POST?
job=awrapper_apool&lattice=all&alloy=AgAu

Notice that when Jmol reads these files, it automatically catalogs the models along
the lines of composition, and it translates their unit cells to be on a common
center from frame to frame.

Using a local file, requesting a listing of Hf_atom:

load "file:/C:/jmol-dev/bobtest/aflow/binary/AgCd.aflow_binary" {2 2 2} packed

filter "list=Hf_a"

FileManager opening 1 file:/C:/jmol-dev/bobtest/aflow/binary/AgCd.aflow_binaryThe

Resolver thinks AFLOWfiltering with ;LIST=HF_A;[AgCd] REFERENCE: S. Curtarolo, W.
Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S.
Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: a distributed
materials properties repository from high-throughput ab initio calculations, Comp.
Mat. Sci. 58, 227-235 (2012).
[AgCd] REFERENCE: S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V.
Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes,
D. O. Demchenko, and D. Morgan, AFLOW: an automatic framework for high-throughput
materials discovery, Comp. Mat. Sci. 58, 218-226 (2012).
[AgCd] REFERENCE: S. Curtarolo, D. Morgan, and G. Ceder, Accuracy of ab-initio
methods in predicting the crystal structures of metals: review of 80 binary alloys,
Calphad 29, 163-211 (2005).
AgCd 0.00000000000000 11 Hf_atom [eV] (VASP) 0.0
AgCd 0.04347826086957 1 Hf_atom [eV] (VASP) 0.0870304
AgCd 0.07142857142857 1 Hf_atom [eV] (VASP) 0.15737298
AgCd 0.11111111111111 1 Hf_atom [eV] (VASP) -0.011088
AgCd 0.12500000000000 1 Hf_atom [eV] (VASP) -0.027350498
AgCd 0.16666666666667 7 Hf_atom [eV] (VASP) -0.037070002
AgCd 0.17241379310345 1 Hf_atom [eV] (VASP) 0.020694898
AgCd 0.20000000000000 9 Hf_atom [eV] (VASP) -0.0460172
AgCd 0.25000000000000 30 Hf_atom [eV] (VASP) -0.056237496
AgCd 0.33333333333333 42 Hf_atom [eV] (VASP) -0.0609502
AgCd 0.37500000000000 3 Hf_atom [eV] (VASP) -0.0589556
AgCd 0.40000000000000 12 Hf_atom [eV] (VASP) -0.0618938
AgCd 0.41379310344828 1 Hf_atom [eV] (VASP) 0.00122355
AgCd 0.42857142857143 2 Hf_atom [eV] (VASP) -0.037301403
AgCd 0.44444444444444 2 Hf_atom [eV] (VASP) -0.0335542
AgCd 0.46153846153846 1 Hf_atom [eV] (VASP) -0.0150388
AgCd 0.50000000000000 46 Hf_atom [eV] (VASP) -0.068898305
AgCd 0.53846153846154 1 Hf_atom [eV] (VASP) 0.0721082
AgCd 0.55555555555556 2 Hf_atom [eV] (VASP) -0.033519298
AgCd 0.57142857142857 2 Hf_atom [eV] (VASP) -0.0333517
AgCd 0.58620689655172 1 Hf_atom [eV] (VASP) -0.0124974
AgCd 0.60000000000000 12 Hf_atom [eV] (VASP) -0.047418
AgCd 0.61538461538462 1 Hf_atom [eV] (VASP) -0.06818979
AgCd 0.62500000000000 3 Hf_atom [eV] (VASP) -0.040674802
AgCd 0.66666666666667 42 Hf_atom [eV] (VASP) -0.0603182
AgCd 0.75000000000000 29 Hf_atom [eV] (VASP) -0.0485616
AgCd 0.80000000000000 9 Hf_atom [eV] (VASP) -0.0095262
AgCd 0.82758620689655 1 Hf_atom [eV] (VASP) 0.033198204
AgCd 0.83333333333333 7 Hf_atom [eV] (VASP) -0.025705501
AgCd 0.87500000000000 1 Hf_atom [eV] (VASP) 0.0031846298
AgCd 0.88888888888889 1 Hf_atom [eV] (VASP) 0.0286024
AgCd 0.92857142857143 1 Hf_atom [eV] (VASP) 0.114186
AgCd 0.95652173913043 1 Hf_atom [eV] (VASP) 0.065135606
AgCd 1.00000000000000 12 Hf_atom [eV] (VASP) 0.0
Time for openFile(file:/C:/jmol-dev/bobtest/aflow/binary/AgCd.aflow_binary): 288 ms
reading 24509 atoms
297 models

Notice that I could have used a different listing key.

You can load just a single composition by filtering with "Ca=x"

load "file:/C:/jmol-dev/bobtest/aflow/binary/AgCd.aflow_binary" {2 2 2} packed

filter "ca=0.5"

[AgCd] REFERENCE: S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H.

Taylor,
L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O.
Levy, AFLOWLIB.ORG: a distributed materials properties repository from high-
throughput ab initio calculations, Comp. Mat. Sci. 58, 227-235 (2012).
[AgCd] REFERENCE: S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V.
Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes,
D. O. Demchenko, and D. Morgan, AFLOW: an automatic framework for high-throughput
materials discovery, Comp. Mat. Sci. 58, 218-226 (2012).
[AgCd] REFERENCE: S. Curtarolo, D. Morgan, and G. Ceder, Accuracy of ab-initio
methods in predicting the crystal structures of metals: review of 80 binary alloys,
Calphad 29, 163-211 (2005).

46 models

The file loader parses all the -- DATA -- information into arrays, so that can all
be accessed using getProperty(). For example:

print getProperty("auxiliaryInfo.models.aflowInfo['space group POST']") print

getProperty("auxiliaryInfo.models.aflowInfo['Hf_atom [eV] (VASP)']")

JmolSQL selectors can be used to select out specific records.

print getProperty("auxiliaryInfo.models.aflowInfo[SELECT Cb,'Hf_atom [eV] (VASP)'

WHERE Cb > 0.4 and Cb< 0.6]")

Jmol adds two additional fields, "fileModelNumber" and "modelNumber":

print getProperty("auxiliaryInfo.models.aflowInfo[SELECT modelNumber,Ca,'Hf_atom

[eV] (VASP)' WHERE Cb > 0.4 and Cb< 0.6]")

JmolVersion="14.3.14_2015.06.01b"

bug fix: unncessary dialog with LOAD ? when using JSmol/HTML5

JmolVersion="14.3.14_2015.06.01"

new feature: preliminary AFLOW AaBb binary file reader

- see http://www.aflowlib.org/binary_alloys.php

new feature: NBO cfi file writer

 - print data({*}, "cfi")

bug fix: draw pointgroup also draw arrow broken

bug fix: write("pdb") not returning string data and instead creating file "pdb"
bug fix: VASP reader for in-line atom labels
bug fix: measure pending dashed line does not appear

JmolVersion="14.3.14_2015.05.25"

release; synchronized with 14.2.14

JmolVersion="14.3.13_2015.05.23"

bug fix: select conformation=1 broken for non-bio CIF data

JmolVersion="14.3.13_2015.05.19"

bug fix: CML reader not recognizing "fragment/join/fragment" sequence

from http://www.xml-cml.org/schema/schema3/schema.xsd (Stuart Chalk)

JmolVersion="14.3.13_2015.05.14"

new feature: set contextDepthMax

-- sets the maximum depth of contexts, including {}, if{} for{} while{}
function{}
as well as the SCRIPT command and a number of expression-related situations
-- default 100
-- minimum 10

bug fix; 05.12 breaks Jmol.evaluate and Jmol.evaluateVar and print

getProperty("variableInfo", exp)
bug fix: using historyLevel = ... or scriptlevelMax = ... doesn't really set these
bug fix: a number of settings have not been excluded from state scripts, which
only should save critical information for the state, not general
processing
-- no longer saved in state
-- no longer read using "set xxxxx" when that is in a state script
-- includes: historylevel;imagestate;iskiosk;useminimizationthread;
-- includes:
showkeystrokes;saveproteinstructurestate;testflag1;testflag2;testflag3;testflag4

JmolVersion="14.3.13_2015.05.12"

bug fix: re-entering functions loses if/else state

bug fix: more issues with low-resolution linear-z index lines.
Need to compromise for isosurfaces and nucleic cartoons and bonds
-- which became very slow to render with precision Z placement.

JmolVersion="14.3.13_2015.05.08"

bug fix: BIND can cause fault

bug fix: write "?" can cause fault when [x] box is pushed on window
bug fix: set picking dragMolecule, set picking dragMinimizeMolecule, set picking
dragLigand broken

JmolVersion="14.3.13_2015.05.07"

bug fix: x = plane(@1 @2 @3) fails

bug fix: isolated bio groups such as AMP, which are not part of biopolymers, can
result in crashes
when colored or queried about their parameters (Hiroufmi Suzuki)

bug fix: new JmolSQL ** feature needed a tweak

JmolVersion="14.3.13_2015.05.06"

new feature: JmolSQL "drilling" in associative arrays for sub arrays with a given
property (Rolf Huehne)
-- NOTE ADDED: replaced by WHEREIN in Jmol 14.3.16
-- uses "**" as the SELECT option, sort of the way ** sometimes means
"subdirectories of"
-- returns an associative array or "" if no match
-- example:

x = [key_1:[type:"a"],key_2:[type:"b"],key_3:[type:"a"]]
z = getProperty(x, "[SELECT ** WHERE type='a']");
show z;

z = { "key_1":{ "type":"a" },"key_3":{ "type":"a" } }

JmolVersion="14.3.13_2015.05.05"

bug fix: set structureModifiedCallback does not work with "JmolScript:...."

JmolVersion="14.3.13_2015.05.03"

new feature: for msCIF (modulated structure files), setting modulation or using
vibration ON
now also indicates occupancy changes
bug fix: sawtooth and Legendre displacement modulations should set occupancy to 0
outside of their range.

JmolVersion="14.3.13_2015.05.02"

bug fix: color atoms property vxyz crashes Jmol if no vibrations

bug fix: with msCIF, select subsystem=1 does not select anything
bug fix: vibrations in trajectories not animating (14.3.6_2014.08.14)

JmolVersion="14.3.13_2015.04.30d"

bug fix: reading Molden file with no MOs crashes Jmol

JmolVersion="14.3.13_2015.04.30c"

bug fix: color $id [30 40 50] translucent 0.8 fails

bug fix: Jmol.jar was requiring Java 1.7
bug fix: POV-Ray fixed for perspective and orthographic cameras using new z-depth
formula.
thanks: Many thanks to Laurent Proville for motivating me to look in this issue.

JmolVersion="14.3.13_2015.04.29"

bug fix: perspective renderer was using the wrong formula for calculating Z depth
of pixels:

* Note added 4/2015 BH:

*
 * Well, it turns out that the calculation of the intermediate pixel z value
* in all methods involving rasterization of lines is incorrect and has been
* incorrect since Jmol's inception. I noticed long ago that large triangles such
as
* produced in DRAW could incorrectly overlay/underlay other objects, but I could
* never determine why. It turns out that the assumption that z-value is linear
* across a line when perspectiveDepth is TRUE is simply incorrect.
*
* Basically, the function z(x) is non-linear. Treating it as simply a
* linear function results in oddities where lines and planes
* -- particularly created using DRAW and large distances -- appear
* to be where they are not.
*
* Through Jmol 13.3.13 we had the standard linear relationship:
*
* z = (x - xa) / (xb - xa) * (zb - za) + za
*
* I worked it out, and, amazingly, it should be
*
* z = (xb - xa) * za * zb / ((xb - x) * zb + (x - xa) * za)
*
* Note that it is still true that when x = xb, z = zb
* and when x = xa, z = za, as required.
*
* This equation can be rearranged to
*
* z = a / (b - x)
*
* where
*
* a = (xb - xa) * za * (zb / (zb - za))
*
* and
*
* b = (xb * zb - xa * za) / (zb - za)
*
* These values must be floats, not integers, to work properly, because
* these are extrapolations from long distances in some cases. So there is
* considerable overhead there. It will take some experimentation to figure this
* out.
*
* The practical implications are for line, cylinder, and triangle drawing.
* First-pass corrections are for axes and DRAW objects. They tend to be the
* larger objects that result in the issue.
*
* Also affected is POV-Ray output, because right now POV-Ray is created using
* perspective on and plotted as though it were orthographic, but although that
* works in x and y, it does not work in z!
*

JmolVersion="14.3.13_2015.04.27"

bug fix: with set dragSelected, highlight does not recognize whole molecule

JmolVersion="14.3.13_2015.04.25"

code: integration of changes made for SwingJS into JSmol code

JmolVersion="14.3.13_2015.04.22"

bug fix: loading mmCIF data in-line loses multi-character chain IDs

bug fix: with set picking dragSelected with allowMoveAtoms FALSE and
allowRotateSelected TRUE
rotating the atoms with ALT-left ignores setting of allowMoveAtoms

// see footnotes below for ^, #, *, and $

//
// settings:^ set picking dragSelected set dragSelected
//
// move:# drag alt-shift-drag
// rotate:#* alt-drag alt-drag
// z-shift:# shift-drag (n/a)
//
// double-click:$ (starts measurement) (sets selected if set picking
SELECT)
//
// ^ set picking dragSelected overrules set dragSelected
// # all actions involve whole molecules unless set allowMoveAtoms TRUE
// * rotate requires set allowRotateSelected TRUE
// $ set dragSelected allows setting of a new molecule with double-click when
set picking SELECT
// $ set picking dragSelected allows measurements with double-click, as usual

code: introduce use of (int... ) syntax in ActionManager simplifies logic

JmolVersion="14.3.13_2015.04.17"

bug fix: for in/from broken in 14.3.13_2015.04.05

-- entering a FOR loop with empty has pops {...} context one level too far,
exiting functions

JmolVersion="14.3.13_2015.04.12"

code: refactoring PT.isAxxx to AU.isAxxx (array type testing)

JmolVersion="14.3.13_2015.04.09b"

feature update: EBI validation site updated from wwwdev.ebi to www.ebi

-- for example, LOAD *1crn/val

JmolVersion="14.3.13_2015.04.09"

bug fix: MO calculation hanging when G orbitals are present

JmolVersion="14.3.13_2015.04.08"

bug fix: echo id myecho "testing" reports "myecho" instead of "testing"

JmolVersion="14.3.13_2015.04.07"

bug fix: Molden reader broken for Dalton2015 version

JmolVersion="14.3.13_2015.04.05b"
bug fix: language switching not working from popup menu;
bug fix: language bundles not processed in the correct order for variants

JmolVersion="14.3.13_2015.04.05"

code: rewriting FOR loop code to enhance performance

new feature: set showScript -1

-- turns off history (on when commands come from the keyboard)
-- stops every-second JavaScript interruptions -- Caution!

new feature: for (var i FROM [a, b]) {...}

-- same as for (var i = a; i <= b; i++) when a < b
-- same as for (var i = a; i >= b; i--) when a > b
-- much more efficient

bug fix: for (var i in hashArray) {....} broken (also in 14.2; not fixed there)

JmolVersion="14.3.13_2015.04.02"

bug fix: [3 4 5].min should give integer 3, not decimal 3.0 (same with .max)

JmolVersion="14.3.13_2015.04.01b"

bug fix: hash values created from named int variables do not clone properly
bug fix: hash[key1]..key2.push() does not work properly
bug fix: show hash where one of the elements is an empty hash ignores that key
bug fix: local var xxx with same name of ..xxx forces lower case xxx

JmolVersion="14.3.13_2015.04.01"

bug fix: local var xxx with same name of foo..xxx forces lower case xxx

new feature: draw polygon [@1 @2 @3...]

-- fills polygon with triangles
-- order is important -- must be cw or ccw
-- does not have to be convex
-- indeterminate result if atoms are not coplanar
-- example:

load $caffeine
draw polygon [@5 @7 @12 @13 @1 @3]

new feature: ".[a]" notation extended to x.. and allows mixing with .a.
function a(){return 1}
x = [A:[1,2,3], a:[4,5,6]]
$ print x.a.[a()]
4
$ print x..a..[a()]
4
$ print x.a..[a()]
4
$ print x..a..[a()]
4
$ print x..a.[a()]
4
$ y = x.a[1][2]; show y
y = [ 4,5 ]
JmolVersion="14.3.13_2015.03.30"

bug fix: {hash}.Key = value will be stored as "key" rather than "Key" if "key" is
also a user-defined function.
bug fix: {hash}.key will fail if "key" is also a user-defined function.
bug fix: print a where a is an associative arrays fails in JavaScript (since jmol-
14.3.7_2014.08.25)

JmolVersion="14.3.13_2015.03.27"

new feature: "." notation extended to x.[a]

disambiguifies x[a][b][c]...
allows for variables and expressions in "." notation
i = 2
x = [1,[2 3 4 [5 6 7]],3]
show x[2].[4].[i]
==> "6"
x = [ 1,[ 2,3,4,[ 5,6,7 ],{ "testing":"now" } ],3 ]
x[i + 1].[5].["testing"] = "again"
show x
==> x = [ 1,[ 2,3,4,[ 5,6,7 ],{ "testing":"again" } ],3 ]

JmolVersion="14.3.13_2015.03.25"

bug fix: translate SELECTED {1 1 1} @1 not working (works fine without the SELECTED
keyword)

JmolVersion="14.3.13_2015.03.23"

bug fix: isosurface solvent will fail if max volume is smaller than cavity max even
though not cavity

JmolVersion="14.3.13_2015.03.21"

bug fix: JmolVersion="14.3.13_2015.03.20b" broke JSmol due to error in coding

URL.js

JmolVersion="14.3.13_2015.03.20b"

bug fix: popup menu Symmetry broken

bug fix: PDB reader does not save unit cell on simple load

JmolVersion="14.3.13_2015.03.20"

bug fix: use of {*}.xxxx = for(i;{*};....) fails

JmolVersion="14.3.13_2015.03.19"

bug fix: VASP chgcar surface reader fails to recognize 10-per-line file format

JmolVersion="14.3.13_2015.03.16"

bug fix: label <color ...> xxxx </color> does not calculate stringwidth properly;
set labeloffset 0 incorrect

JmolVersion="14.3.13_2015.03.13"
released
bug fix: fonts too small with antialiasDisplay (14.2.12)
bug fix: PNG generation uses iTXt instead of tEXt; problems with diacritical marks
(German translation of "March" month in creation time)

JmolVersion="14.3.13_2015.03.11"

bug fix; pdb and mmcif readers not doing biomolecule 2 properly
bug fix: load filter "bychain" broken
bug fix: x.a.push(6) does not work
bug fix: (x.a).push(3) does not work
bug fix: (x.a)[3] = 5 does not work

JmolVersion="14.3.13_2015.03.10"

new feature: print command by itself clears JavaScript and Jmol consoles

new feature: color polyhedra red blue (edge color blue)

bug fix: show state/xxxx does not work

JmolVersion="14.3.13_2015.03.07"
synchronized with 14.2.12_2015.03.07

bug fix: x[2] = y[2] fails

new feature: NBO command with no arguments starts NBO panel (Java application only)

JmolVersion="14.3.12_2015.03.05b"
synchronized with 14.2.13_2015.03.05

bug fix: reading legacy mapped plane (2ptn-molecular_slice1.jvxl.txt) crashes Jmol

JmolVersion="14.3.12_2015.03.05"
synchronized with 14.2.13_2015.03.05
released

bug fix: (14.3 only) write VRML|MAYA|OBJ|POVRAY broken

JmolVersion="14.3.12_2015.03.01"

bug fix: late discovery of mmCIF format does not load secondary structure
bug fix: reading PNGJ file saved after load with /dssr or /rna3d annotations
ignores annotations
bug fix: {*}.find("~d~G:C") broken (find with bioSMARTS)

new feature: image # the current view as an image

new feature: image 300 400 # adjustable size
new feature: image "c:/temp/t.bmp" # image from a file

new feature: image "" close # close the current view image
new feature: image "c:/temp/t.bmp" close # close image from a file
new feature: image CLOSE # close all

new feature: image ID ...

-- id for IMAGE CLOSE;
-- displayed in title of frame
-- examples:

image ID "test"
 image ID "test" 400 500
image ID "test" "bob.png"
image ID "test" close

new feature: write IMAGE

-- same as IMAGE

new feature: write IMAGE 500 500

-- same as IMAGE 500 500

new feature: (JavaScript/HTML5; see JSmol_Console.java)

// page designer may indicate one of three divs for images on the page:
// <appletID>_Image_app_holder for IMAGE command by itself (current app image)
// <appletID>_Image_<cleaned id or filename>_holder for IMAGE ID "xxx" ... or
IMAGE "xxx"
// where cleaning is with .replace(/\W/g,"_")
// <appletID>_Image_holder for all images not identified as above
// if a page div is not identified, then the image will be placed in a new
floating div

note: experimental SHOW IMAGE now replaced by new command IMAGE

JmolVersion="14.3.12_2015.02.26"

bug fix: imageFontScaling integer instead of float; does not scale appropriately on
resize
bug fix: writing image of MO fails to write info (Jmol 12 or before)

JmolVersion="14.3.12_2015.02.25c"
bug fix: legacy non-XML JVXL files with color mapping should default to RGB color
scheme
bug fix: Jmol 14.1.2_2013.12.13 disabled some mmCIF file reading for non-wwPDB
mmCIF files

JmolVersion="14.3.12_2015.02.25b"

new feature: random(low,high,seed)

-- provides a new seed for the random() function
-- seed may be any 48-bit integer.
-- x = random(0.0,1.0,121231223)
-- low and high are simply placeholders
-- does return the first number from this seed
-- note that Java and JavaScript will have DIFFERENT seedings
-- utilizes https://github.com/davidbau/seedrandom/blob/released/seedrandom.js
(appended to java.util.Random.js)

JmolVersion="14.3.12_2015.02.25"

new feature: show chemical drawing

new feature: show drawing
-- pops up window with drawing of model
-- service is from NCI
-- uses SMILES if structure was not loaded using $... (NCI) or :... (PubChem)

JmolVersion="14.3.12_2015.02.24"

// 02.28 removes "show " from these

new feature: show IMAGE
-- pops up a frame with the current image
-- allows "Save As..."

new feature: show IMAGE "filename"

-- pops up a frame with the image loaded from a file
-- allows "Save As..."

new feature: show image 300 400 # adjustable size

new feature: show image none # closes all image panels
new feature: show image CLOSE # "all" presumed
new feature: show image CLOSE "" # the model image
new feature: show image CLOSE "c:/temp/t.bmp" # the image for this file

new feature: write IMAGE

-- same as SHOW IMAGE

new feature: write IMAGE 500 500

-- same as SHOW IMAGE 500 500; allows customization of width and height

new feature: Windows BMP image reading

-- reads 24-bit (full color) as well as 16-, 8-, 4-, 2-, and 1-bit color palette
modes
-- 14-byte and 40-byte headers only
-- does not read compressed modes

bug fix: restriction against getting SMILES string for biomolecule lifted
bug fix: end-on bonds may appear to disappear
bug fix: JavaScript -2.format("%8.3") gives 2.000 not -2.000

bug fix: minimizer treats hydrogen bonds as covalent single bonds

code: javajs.img.BMPDecoder
code: org.openscience.jmol.app.jmolpanel.ImageDialog

JmolVersion="14.3.12_2015.02.19"

bug fix: CML reader does not show proper atom names for crystal structures
bug fix: POV-Ray renderer does not show proper backbone width (since forever)
bug fix: POV-Ray renderer with a translucent surface shows bonds that should be
hidden (since 13.1)
bug fix: unitcell info for PDB file biomolecule does not show "biomolecule 1"

JmolVersion="14.3.12_2015.02.18"

bug fix: load filter "biomolecule 1" broken in 14.3.12_2015.02.14

JmolVersion="14.3.12_2015.02.17b"

bug fix: writing to PNGJ data to .ZIP file should create a standard ZIP file.
-- especially useful now that some zip readers will not open PNGJ files as zip
files
(with newer 7zip you can right-click file, then select 7zip...open
archive...zip)

var x = load("t.png", true)

write var x "t.zip"
bug fix: VASP POSCAR fix for atom symbols in header line

JmolVersion="14.3.12_2015.02.17"

new feature: set zshadePower 0

-- allows examination of depth buffer and writing to image for external processing

set zShadePower 0
set zSlab 100
set zDepth 0
set zShade true
write z.jpg
set zShade false
write rgb.jpg

JmolVersion="14.3.12_2015.02.16"

new feature: x.dot(y) for planes and points -- was present but undocumented and
not working correctly
new feature: (undocumented) x.distance.all(y)

new feature: load MUTATE "==LYS"

-- loads using set appendNew false
-- bypasses regeneration of secondary structure
-- not to be documented
-- issued by MUTATE command only

bug fix: write isosurface "./xxx.jvxl" broken -- concatenates "isosurface" with

filename
bug fix: write ISOSURFACE by itself broken (similarly for write POINTGROUP and
others)
bug fix: MUTATE command adjustments for saving state
bug fix: MUTATE command should not force recreation of shapes
bug fix: MUTATE command should not change backbone atoms
bug fix: x = measure(a,b) where b is {none} crashes Jmol
bug fix: compare({atomA},{atomsB}) should return standard 4x4 matrix, not one
involving a rotation
about an atom center
-- (not adjusted when ROTATESELECTED was fixed in 14.3.11_2014.12.17; Angel
Herraez)

code: org.jmol.modelsetbio.BioExt
-- extracts struts, quaternion plots, polymerInfo, mutate into optional module
-- saves 15K in corebio.js

JmolVersion="14.3.12_2015.02.11"

bug fix: 14.3.12_2015.02.09 breaks MODEL "someTitle" syntax

bug fix: MUTATE not properly saved in state
bug fix: "USER MOD" not accepted at beginning of PDB file (MolProbity breaking PDB
format here)
bug fix: 02.10 may break loading ligand files

JmolVersion="14.3.12_2015.02.10"

bug fix: color $contact1 "roygb" range -0.5 1.0; broken (in state after using
CONTACT)
bug fix: mmCIF reader does not flag first model of a multimodel set as type PDB
JmolVersion="14.3.12_2015.02.09"

new feature: frame align {atoms} FIXED

-- shifts atom positions in each frame to match first atom in {atoms}
-- unlike just frame align {atoms}, frame * will still show alignment
-- objects such as DRAW and ISOSURFACE will NOT be shifted
-- needs testing

new feature: frame align [modelNo] [pt]

-- FIXED is assumed
-- used in state; shifts a model by a specific amount after removing any current
frame alignment

JmolVersion="14.3.12_2015.02.07"
released

bug fix: set meshScale is not being applied to isosurface contours

bug fix: zoomTo{xxx} 0 does not center (broken in 13.1.16_dev_2013.05.23)
bug fix: appending a model to a model with data can fail
bug fix: 02.04 select conformation=1 broken
bug fix: 02.04 select within(chain,...) broken

bug fix: hydrogen addition should not follow component file

ILE7 HG12 != ILE7 HG13
ILE7 HG13 != ILE7 HG12

ARG10 HB2 != ARG10 HB3

ARG10 HB3 != ARG10 HB2
ARG10 HG2 != ARG10 HG3
ARG10 HG3 != ARG10 HG2
ARG10 HD2 != ARG10 HD3
ARG10 HD3 != ARG10 HD2

LEU18 HB3 != LEU18 HB2

LEU18 HB2 != LEU18 HB3

PRO19 HD2 != PRO19 HD3

PRO19 HD3 != PRO19 HD2

ILE25 HG12 != ILE25 HG13

ILE25 HG13 != ILE25 HG12

JmolVersion="14.3.12_2015.02.04"
released

new feature: print data({*},"xyz")

-- (lower case) writes only atom data lines

new feature: print data({*},"XYZ", true)

-- third parameter TRUE writes all trajectories

bug fix: show mouse fails in JavaScript

-- we cannot test using AU.isAI() in org.jmol.viewer.binding.Binding
-- because of a Java2Script compiler creates standard array [...]
-- from new int[] {....} whereas it should create Clazz.newArray() and fill it
bug fix: writing of file formats was inconsistent between WRITE and data() (not
fixed in 14.2)
bug fix: Jmol writing of PDB file data did not include TER records (not fixed in
14.2)
bug fix: label %r should print "1" for non-PDB file atoms
bug fix: 01.30 mutate {xxx} ~... skips first-listed replacement group identifier
bug fix: 01.29 breaks loading non-trajectory file after a trajectory is loaded

JmolVersion="14.3.12_2015.01.30b"

bug fix: select %w %x %y %z not implemented

bug fix; lcaoCartoon broken in 14.3.10_2014.11.27/14.2.12_2015.01.22
bug fix: isosurface id surf1 solvent; select within(2.0, $surf1) broken

JmolVersion="14.3.12_2015.01.30"

new feature: MUTATE command

-- operates only on last model present if multiple models are loaded
-- replaces one or more amino acids group with others
-- can read from RCSB or from user-specified file
-- examples:
mutate 33 lys // replace resno=33 with lysine
mutate @3 arg // replaces group of atom 3 with arginine
mutate @r gly // replaces groups in variable r with glycine
mutate 22 "myfile.cif" // user-defined replacement
mutate {1-3} ala // replace first three residues with alanine
mutate {1-5} GLVAG // (sequence codes) replace residues 1-5 with gly-leu-
val-ala-gly
mutate {1-3} ~LYS // (force 1-character sequence codes) replace 1-3 with
leu-tyr-ser
mutate {1-3} A?L // replace 1 with ala, 3 with leu; skip 2
mutate {within(sequence, "GAT")} GYT // replace locations of GAT with GYT
(needs testing)
mutate 35 @fname // replaces resno=33 with file data (use "==ALA" or
"~A" for RCSB)
mutate {r} his // same as above; r must be an atom selection

bug fix: code fixes relating to calculate structure in 01.29

JmolVersion="14.3.12_2015.01.29"

bug fix: 01.28 version does not write correct PDB CONECT records
bug fix: 01.22 version may not correctly clear rasmol hydrogen bonds in
trajectories
code: simplification of BioModel; extraction of legacy Chime messaging into
ChimeMessenger class
code: extraction of org.jmol.modelset.Trajectory

JmolVersion="14.3.12_2015.01.28"

bug fix: write "t.pdb" now correctly sequences groups and atoms, even after
mutation

new feature: resno is user settable

JmolVersion="14.3.12_2015.01.27"

bug fix: select thisModel does not select all atoms in visible frame set
new feature: @@3 for "atomno=3 and thisModel"
-- provides a function distinct from @3 when there are multiple models
-- includes all atoms in current frame set
-- example:

load "cyclohexane_movie.xyz"
select @10
35 atoms selected
select @@10
1 atom selected
frame [1 2 4 6]
select @@10
4 atoms selected
@@10.label = "atom 10"

new feature: frame [1 3 5 6]

-- sets limited number of frames for animation and frame *
-- same as animation frame [1 3 5 6]; frame *

new feature: CGO SCREEN option

-- CGO [SCREEN z ...]
-- reads CGO 2D VERTEX records as screen coordinates, installing them at a depth
of z
- where z > 0 indicates a percent (0.01 far back; 100 front)
- z < 0 indicates an absolute screen z value as -z.
- uses 2D VERTEX and other CGO point elements, not 3D
-- example: a static border 20% from the back of the model

cgo test2 [ SCREEN 20

BEGIN LINE_LOOP
VERTEX 10 10
VERTEX 90 10
VERTEX 90 90
VERTEX 10 90
END
]

new feature: CGO UVMAP option

-- CGO [UVMAP @origin @x @y x0 y0 x1 y1 scaleX scaleY ...]
-- 2D VERTEX records are scaled and mapped to a plane defined by @origin @x @y
-- example: a parallelogram based on atoms 1, 6, and 11

cgo test1a [ UVMAP @1 @6 @11 0 0 80 80 1 1

BEGIN LINE_LOOP
VERTEX 0 0
VERTEX 80 0
VERTEX 80 80
VERTEX 0 80
END
]

new feature: CGO PostScript option

-- CGO [ PS @origin @x @y ] data "PS" [primitive encapsulated postscript data] end
"PS"
-- maps 2D EPS data onto a plane defined by an origin point, an x-axis point, and
a y-axis point.
-- somewhat similar to UV mapping of textures in other programs
 -- allows 2D data to be superimposed on a model.
-- a crude implementation still in development; doesn't properly implement stroke;

-- just for drawing lines; does not implement PS fill, gsave, grestore
-- just moveto, lineto, newpath, closepath, setlinewidth, scale
-- uses %%BoundingBox x0 y0 x1 y1 prolog record
to map [x0 y0] to @origin, [x1 0] to @x, and [0 y1] to @y
-- used for NBO contour mapping

CGO[ PS @{point(-5,-5,0)} @{point(5,-5,0)} @{point(-5,5,0)] data "PS"

%!PS-Adobe-2.0 EPSF-1.2
%%Creator: Bob Hanson (from NBO)
%%Title: nbo orbital slice
%%CreationDate: 1/26/2015 5:36 AM
%%DocumentFonts: Helvetica
%%BoundingBox: 211 300 428 518
%% note: above numbers are from 0.24*881 0.24*1781 0.24*1256 0.24*2156
%%EndComments
%%EndProlog
0.2400 0.2400 scale
newpath
3 setlinewidth
newpath
881 1256 moveto
1781 1256 lineto
1781 2156 lineto
881 2156 lineto
closepath
stroke
1241 1717 moveto
1250 1713 lineto
...
stroke
%%Trailer
showpage
end "PS"

bug fix: CGO LINE_LOOP not closing

bug fix: configuration 1 broken
bug fix: display configuration=1 broken (in Jmol 12.0, 2011)

JmolVersion="14.3.12_2015.01.25"

bug fix: image echos broken

JmolVersion="14.3.12_2015.01.24"

new feature: load NBO CH3CH2CH3

-- retrieves the stucture of propane (in this case) from a local NBO server.
-- including inorganics. For example:

load nbo "Cr 3::acac"

load nbo "Cr 2:::Bz"

code: new interface for "services" that can provide valuable information to Jmol
over ports or by running executable processes.
-- currently just NBO
bug fix: MOPAC reader loses two atoms in IRC calculation for MOPAC 2012
bug fix: _slabPlane and _depthPlane not set immediately when slab and depth are set

JmolVersion="14.3.12_2015.01.22"
released simultaneously with 14.2.12

bug fix: color rockets amino fails

bug fix: "color TRANSLUCENT -1" (screened translucency) restored;
-- had been removed in 14.3.12_2015.01.20 because broken in jmol-11.7.27_02-27-09
bug fix: atom screened translucency not saved in state
bug fix: isosurfaces with screened translucency not restored from JVXL with that
bug fix: screened translucent bonds broken

code: adding org.jmol.g3d.PixelatorScreened, PixelatorT

JmolVersion="14.3.12_2015.01.21"

new feature: load =cod/1000041 loads Crystallographic Open Database CIF files

bug fix: load =xxx/..... (special database) fails

bug fix: (JavaScript) using "Helvetica Neue, Sans-serif" instead of just "Sans-
serif" (org.jmol.awtjs2d.JSFont.java)
- gets around Safari bug in Safari v. 7

JmolVersion="14.3.11_2015.01.20"
released simultaneously with 14.2.11

bug fix: Languages lost in Jmol Application

new feature: select :"X" where quotes are used now forces case sensitivity

bug fix: DIPOLE command broken in Jmol 14.3.10_2014.11.27 (OK in 14.2)

bug fix: for old PDB files with no chain ID, "select :" fails

JmolVersion="14.3.11_2015.01.18"

new feature: Jmol Application Tools|NBO... (Experimental Only; requires NBOServer)

bug fix: Typing select his and :A will set chain selection to be case sensitive
due to a bug that
processes "his an" as "{his:}an".

JmolVersion="14.3.11_2015.01.15"

bug fix: modulation x.x and modulation n not described correctly in documentation

new feature: modulation T x.x

new feature: modulation Q n
new feature: modulation T {t1 t2 t3}
new feature: modulation Q {q1 q2 q3}

JmolVersion="14.3.11_2015.01.12"

bug fix: color PMESH reader not working properly

JmolVersion="14.3.11_2015.01.11"

bug fix: JSpecView -- version/date not appearing in menu

bug fix: GIF images bleed into background.
bug fix: GIF writing of xxx.gif (three character name) broken.
bug fix: proper isosurface capping. Test code:

function test(i) {
set echo top left
echo @i
isosurface slab none
isosurface cap plane {1 1 1 1} @i
refresh
}

load 1crn.pdb
rotate y 60
rotate y -120
isosurface s1 vdw;
display none
center $s1
for (var i = -2 ; i < 58; i++){test(i)}

JmolVersion="14.3.11_2014.12.21"

code: major refactoring into BioModel of PDB-specific code in ModelSet

new feature: CGO (undocumented command from Jmol 13.1.16; never tested)

cgo test1a [
BEGIN LINES
VERTEX 0 0 0 VERTEX 2 2 2
VERTEX 2 2 2 VERTEX 3 2 0
END
]

cgo test1b [
BEGIN LINE_LOOP
VERTEX 4 0 0
VERTEX 6 2 2
VERTEX 5 2 0
END
]

cgo test1c [
BEGIN LINE_STRIP
VERTEX 4 0 0
VERTEX 6 2 2
VERTEX 5 2 0
END
]

cgo test2 [
BEGIN POINTS
COLOR 255 0 0
LINE 0 0 3 0 0 3 2 2
COLOR 0 255 0
LINE 0 0 3 2 2 4 2 0
 END
]

cgo test2b [
BEGIN LINE_LOOP
DIAMETER 0.3
VERTEX 4 0 0
VERTEX 6 2 2
VERTEX 5 2 0
END
]

new feature: NBO command

-- same as MO command, but allows TYPE keyword
-- to be developed with, perhaps, different defaults, 2D slices, etc.

new feature: NBO TYPE <nboType>

-- options AO, PNAO, NAO, PNHO, NHO, PNBO, NBO, PNLMO, NLMO, MO
-- results in immediate loading of .32-.41 file if present
-- generally after a .47 archive file has been loaded

new feature: ... PLANE {pt1} {pt2} frac12

-- wherever a PLANE parameter is required
-- perpendicular plane frac12 of the distance from pt1 to pt2

new feature: x = plane(pt1, pt2, frac12)

-- perpendicular plane frac12 of the distance from pt1 to pt2

JmolVersion="14.3.11_2014.12.19"

bug fix: JavaScript connect broken

due to j2s failure to create bsAromatic when BondCollection created
(14.3.7)
due to j2s bug in instantiating global definitions in super classes using
Clazz_prepareFields

bug fix: label, echo, and measurement text should not display when deeper
than zSlab with zShade is TRUE
bug fix: mmCIF reader load filter biomolecule 1
broken for viruses with symmetry ranges listed as "1-60" with a hyphen
bug fix: mmCIF reader coarse-grain load filter bysymop broken
bug fix: mmCIF reader coarse-grain load filter bychain broken

JmolVersion="14.3.11_2014.12.17"

bug fix: rotate selected <4x4 matrix> should not rotate about center of atoms
bug fix: use of a subset command will change value of a variable bitset if "select
x" is used
-- example:
x = {*}
subset {atomno < 10}
print x // just the first 9
select x // just the first 9
subset all
print x // but now x itself is truncated; this is not supposed to be the case

new feature: SYNC nnnn x

 -- x is a math expression, possibly just a string, but also possibly an
associative array.

new feature: SYNC nnnn {type:"command", "command" : command, "var": vname,

"data":vdata}
-- script command request, with optional definition of a Jmol user variable prior
to execution)
-- for example:
x = {"type":"command","command":"background green; print y", "var": "y",
"data":['an array',2]}
sync 3000 x
-- allows simple transfer of data via JSON strings between applications

JmolVersion="14.3.11_2014.12.15"

FEATURE CHANGE: JmolViewer interface streamlined

-- many esoteric methods removed
-- can be reinstated upon request
-- many are available via public fields
-- for economy of performance and .js file size

FEATURE CHANGE: "screened translucency TRANSLUCENT -1" removed (broken in jmol-

11.7.27_02-27-09)

bug fix: mol2 reader fails to read "THR1" as a PDB group

bug fix: PyMOL reader should not reset user variables

bug fix: show LIGHTING does not report a full list of settings

new feature: reset LIGHTING

public void resetLighting() {
vwr.setIntProperty("ambientPercent", 45);
vwr.setIntProperty("celShadingPower", 10);
vwr.setIntProperty("diffusePercent", 84);
vwr.setIntProperty("phongExponent", 64);
vwr.setIntProperty("specularExponent", 6); // log2 of phongExponent
vwr.setIntProperty("specularPercent", 22);
vwr.setIntProperty("specularPower", 40);
vwr.setIntProperty("zDepth", 0);
vwr.setIntProperty("zShadePower", 3);
vwr.setIntProperty("zSlab", 50);

vwr.setBooleanProperty("specular", true);
vwr.setBooleanProperty("celShading", false);
vwr.setBooleanProperty("zshade", false);
}

code: moved PDB-related methods and constants in JC.java to

org.jmol.modelsetbio.Resolver
-- allows 50K savings in core.z.js

code: reduced method sets for Viewer, ModelSet, and several other classes
-- a bit contrary to standard practice, I know
-- direct access of class fields instead of using methods with just one or two
references
-- direct access of class fields instead of using getXXX() and setXXX()
because these are NOT optimized in JavaScript.
JmolVersion="14.3.11_2014.12.09"

new feature: Castep reading of .ts files

bug fix: array.add("\t",array) broken 2014.12.04

bug fix: array.split("",true) doesn't handle CSV with new lines in quotes

JmolVersion="14.3.11_2014.12.06"

new feature: MODEL 1 PROPERTY "xxx" x

-- adds property to model's auxilliaryInfo
-- x may be any valid math expression, for example
model 1 property "test" {1.1}.temperature.mul(0.1)
-- if x is an array, then these become atom data accessible via %{...}
-- for example:
x = "1\n2\n3\n".lines
model 1 property "mydata" x
{model=1}.property_n = {*}.label("%{mydata}") // converts to numbers

data "myd @x" // similar, but not model-based

label %{myd}

bug fix: format() function broken

bug fix: SHOW DATA should be cleared when a file is loaded

JmolVersion="14.3.11_2014.12.04"

new feature: "....".split("",true) // CSV split of string to array of arrays

new feature: [...].split("",true) // CSV split of array to array of arrays
new feature: "...".split("\t",true) // tab split of string to array of arrays
new feature: [...].split("\t",true) // tab split of array to array of arrays
new feature: [...][...].join("",true) // CSV join to array of lines
new feature: [...][...].join("\t",true) // tab join to array of lines
-- example:
x = load("test.csv").split("",true) //from CSV
print x.join("",true) // back to CSV
print x.join("\t",true) // to tab-separated
new feature: [...][...].col(n)
-- extracts nth column from an array of arrays
-- example:
x = load("test.csv").split("",true).col(3) //3rd column from CSV

JmolVersion="14.3.11_2014.12.02"

bug fix: for (x in yUpperCase) fails

bug fix: draw SYMOP fails for incommensurate space groups
bug fix: incommensurate magnetic CIF reading does not apply magnetic spin operation
to spin modulations
bug fix: CIF reader can cycle infinitely if loop_ keywords are not followed by any
data

new feature: Gaussian Input File creation defaults to "opt pop=full gfprint" to
generate orbital information by default.
FEATURE CHANGE: Gaussian Input File creation moved to Tools menu rather than
file...export
JmolVersion="14.3.11_2014.11.28"

new feature: readers for ESS input types: CFILE, VFILE, MOPAC, NWChem, Gaussian,
GAMESS, Orca, PQS
-- CFILE and VFILE require CFI:: and VFI:: (or C:: and V::)
-- MOPAC requires MND::
-- any of these could also use ZMATRIX:: or INPUT::

bug fix: dynamicMeasurements deprecated in 14.1.1 but

not left in as a valid token to allow use

JmolVersion="14.3.11_2014.11.27"

new feature: GAMESS input reader

new feature: NBO .37 archive file coordinate reader (not MOs)
new feature: ZMatrixReader also serves as simple input file reader
for Q-Chem, Gaussian, Jaguar, MolPro, and ADF, as produced by NBO6Pro

JmolVersion="14.3.10_2014.11.27"

released as 14.3.10

(note - these were not fixed in 14.2)

bug fix: SPIN BRANCH {atomno=2} {atomno=1} does not work

code: scriptExt.IsoExt splits CmdExt into two parts

-- (note this will require changes to build_03_tojs_stable)
code: simplification of SurfaceGenerator

bug fix: JVXL files do not record selected contour

bug fix: isosurface CONTOUR -n broken (in Jmol 12)
bug fix: isosurface "t.jvxl" loading of contoured planes broken
bug fix: isosurface plane xy map property atomno broken every other time used

new feature: isosurface contour 0 "t.jvxl" will override contour selected in JVXL
file

new feature: isosurface CONTOUR n i

-- n contours; i-th only

FEATURE CHANGE: For the ISOSURFACE command, there is an undocumented

syntax that the CUTOFF keyword prior to a number is optional,
as in "ISOSURFACE 2.0". This was never documented and was never
shown in any examples. This change is to require the CUTOFF keyword

new feature: isosurface LATTICE {i j k} FIXED

-- creates an isosurface from periodic volumetric data
with the specified number of unit cells
-- "fixed" in the sense that the operation is at load time
not at rendering, allowing slabbing and use of WITHIN

new feature: isosurface UNITCELL x.x ....

-- for periodic lattices only
-- adjusts grid by x.x in fractional coordinates
-- caution is advised, as the grid is expanded in this process,
leading to more grid points and more memory required
 -- negative x.x results in a selection of a subset of the data
centered on the center of the unit cell

JmolVersion="14.3.10_2014.11.26"

bug fix: hover OFF disables hover callback, but should not
bug fix: reading of JVXL file saved with noFill still does fill
bug fix: CASTEP DENSITY surface file reader does not do downsampling

new feature: VASP CHGCAR default cutoff set to 0.5

new feature: set edsUrlFormatDiff
-- specifies difference map location

new feature: isosurface "==1blu"

-- difference map fo-fc
-- defaults to sigma=3
-- automatically implements SIGN option

new feature: isosurface RMSD (same as SIGMA)

JmolVersion="14.3.9_2014.11.23"

released as Jmol 14.3.9 and Jmol 14.2.9

bug fix: isosurface slab plane -xy not recognizing "-"

bug fix: PNGJ writing broken
bug fix: VASP CHGCAR reader not recognized for primitive cell
bug fix: Euler ZYZ and ZXZ for quaternion({0 0 1},theta) where theta < 0 in error

JmolVersion="14.3.9_2014.11.17"

released as Jmol 14.3.9 and Jmol 14.2.9

new feature: VASP CHGCAR reader

new feature: VASP CHGCAR isosurface reader

new feature: load HISTORY "saved.his" (Gabor Oszlanyi)

-- loads command history with script in saved.his

new feature: CTRL-PAGE_UP CTRL-PAGE_DOWN in console (Gabor Oszlanyi)

-- searches for next instance of current start of command up or down command
history

new feature: capture END

-- closes capture without annoying popup message
-- also for capture CANCEL and just CAPTURE

new feature: transparent GIF using WRITE GIFT "xxx.gif"

new feature: GIF images use dithering to approximate full palette.
new feature: CAPTURE "file.gif" 10 transparent
- or CAPTURE "file.gift" -- "gift" automatically changed to "gif"

new feature: CAPTURE "filename0000.png"

-- captures set of PNG files
-- 0000 is not required

new feature: CAPTURE "filename0000.gif"

-- captures set of GIF files
 -- 0000 IS required in order to distinguish this from animated GIF

bug fix: set labelOffset {1 2 3} or set labelOffset [1 2 3 4 5 6 7]

fails if selection does not contain a label at each selected atom

bug fix: Molden reader fails to read orbitals if [GEOCONV] is present

bug fix: JmolVersion 14.3.3_2014.07.27 broke ligand bond reading when fetching
ligands.
-- mmCIF reader was not being selected by the Resolver
-- Requires an increment of version number to 14.3.9

bug fix: slightly better GIF processing

bug fix: GIF writer not properly handling large numbers of colors
-- use of CIE L*a*b for color quantification
-- nearly identical to GIMP
-- uses MEAN_cut (not MEDIAN_cut)
-- uses Floyd-Steinberg dithering
-- will not discolor background (as GIMP will do)

bug fix: GIF and PPM writing broken in JavaScript

-- initial putString improperly forces string buffer mode in OC (Output Channel)

bug fix: WRITE command should remove "t" or "j" in WRITE xxx.PNGJ, WRITE xxx.PNGT,
WRITE xxx.GIFT
-- specifically when no PNGJ, GIFT, or PNGT designation is made.

bug fix: PDB reader limited to 20 connections per atom

bug fix: up-arrow in console may not return command if contains unicode
bug fix: antialiasing can subtly change background color

bug fix: working on GIF writer -- some success with 256 colors using median-cut
with RGB

bug fix: GIFT (transparent-background GIF) dithering transparent background

bug fix: Legendre for U not implemented in msCIF reader - preliminary

bug fix: Legendre for D,U in Jana2006 reader not implemented - preliminary

code: code clean-up in GData, Graphics3D, and Export3D

code: PDB reader CONECT efficiency

released as Jmol 14.3.9 and Jmol 14.2.9

bug fix: set labelOffset {1 2 3} or set labelOffset [1 2 3 4 5 6 7]

fails if selection does not contain a label at each selected atom

JmolVersion="14.3.9_2014.11.15"

new feature: VASP CHGCAR reader

new feature: VASP CHGCAR isosurface reader

JmolVersion="14.3.9_2014.11.12"

bug fix: Molden reader fails to read orbitals if [GEOCONV] is present

JmolVersion="14.3.9_2014.11.11"

bug fix: JmolVersion 14.3.3_2014.07.27 broke ligand bond reading when fetching
ligands.
-- mmCIF reader was not being selected by the Resolver
-- Requires an increment of version number to 14.3.9

JmolVersion="14.3.8_2014.11.10"

bug fix: slightly better GIF processing

JmolVersion="14.3.8_2014.11.09"

new feature: CAPTURE "filename0000.png"

-- captures set of PNG files
-- 0000 is not required

new feature: CAPTURE "filename0000.gif"

-- captures set of GIF files
-- 0000 IS required in order to distinguish this from animated GIF

bug fix: GIF writer not properly handling large numbers of colors
-- use of CIE L*a*b for color quantification
-- nearly identical to GIMP
-- uses MEAN_cut (not MEDIAN_cut)
-- uses Floyd-Steinberg dithering
-- will not discolor background (as GIMP will do)

bug fix: GIF and PPM writing broken in JavaScript

-- initial putString improperly forces string buffer mode in OC (Output Channel)

bug fix: WRITE command should remove "t" or "j" in WRITE xxx.PNGJ, WRITE xxx.PNGT,
WRITE xxx.GIFT
-- specifically when no PNGJ, GIFT, or PNGT designation is made.

bug fix: PDB reader limited to 20 connections per atom

code: code clean-up in GData, Graphics3D, and Export3D

code: PDB reader CONECT efficiency

JmolVersion="14.3.8_2014.10.27"

bug fix: up-arrow in console may not return command if contains unicode
bug fix: antialiasing can subtly change background color

bug fix: working on GIF writer -- some success with 256 colors using median-cut
with RGB

new feature: load HISTORY "saved.his" (Gabor Oszlanyi)

-- loads command history with script in saved.his

new feature: CTRL-PAGE_UP CTRL-PAGE_DOWN in console (Gabor Oszlanyi)

-- searches for next instance of current start of command up or down command
history

JmolVersion="14.3.8_2014.10.15b"

bug fix: GIFT (transparent-background GIF) dithering transparent background

JmolVersion="14.3.8_2014.10.15"

new feature: capture END

-- closes capture without annoying popup message
-- also for capture CANCEL and just CAPTURE

JmolVersion="14.3.8_2014.10.14"

new feature: transparent GIF using WRITE GIFT "xxx.gif"

new feature: GIF images use dithering to approximate full palette.
new feature: CAPTURE "file.gif" 10 transparent
- or CAPTURE "file.gift" -- "gift" automatically changed to "gif"

bug fix: Legendre for U not implemented in msCIF reader - preliminary

bug fix: Legendre for D,U in Jana2006 reader not implemented - preliminary

JmolVersion="14.3.7_2014.10.13"

new feature: modulation occupancy settable using {*}.occupancy =

{*}.modulation('O',t)
-- for example:

load "t3.cif" {20 1 1} packed 0.5

connect {_Mn} {_Mn} delete
polyhedra bonds {_Mn} collapsed;
set echo top right;
capture "occ.gif" 120
for (var i = 0; i <= 100; i++) {
var f = i/100.
modulation @f
{*}.occupancy = {*}.modulation("O",f);
display _Mn and occupancy > 0;
var t = "t=" + f
echo @t
refresh;
}
capture

bug fix: msCIF reader superspace group operators with mixing of x1,x2,x3 into x4,x5
was still not quite correct.

bug fix: data "occupancy set" spelled wrong in state

JmolVersion="14.3.7_2014.10.12"

bug fix: JSmol/HTML5 SCRIPT command broken (forces async, which is not working yet)

-- since 14.3.7_2014.9.17

feature change: DSSR reference to "lonePairs" changed to "isolatedPairs"

-- select within(dssr,"isolatedPairs") preferred
-- select within(dssr,"lonePairs") still OK

bug fix: msCIF reader incorrectly handling multiple Legendre orders

bug fix: msCIF reader incorrectly handling superspace operators with x1,x2,x3 mixed
into x4,x5
bug fix: CONTACT FULL does not report proper volume (Young ho Jhon)
bug fix: (Java only) write FILE fails for string (copy/pasted) data
JmolVersion="14.3.7_2014.10.10"

bug fix: set waitForMoveTo not controlling script for ROTATE x.x y.y (finite spin)
bug fix: capture command not waiting properly for full spin
bug fix: msCIF reader: wave vectors of the form {a -a 0} were being ignored.
(14.3.6_2014.08.16 and 14.2.6)

JmolVersion="14.3.7_2014.10.05"

bug fix: isosurface molecular reader misassigning voxel source atom

bug fix: JSpecView integration not displaying properly
bug fix: JSmol does not allow Info._coverImage

JmolVersion="14.3.7_2014.09.30"

bug fix: CGD reader for fractional coordinates; alternative EDGE syntax

JmolVersion="14.3.7_2014.09.29"

bug fix: JavaScript j2sjmol.js -- should not create object .isArray() method as it
conflicts with
JavaScript Array.isArray

bug fix: CGD reader space groups set to Bilbao (origin 2) setting.

JmolVersion="14.3.7_2014.09.28"

bug fix: Molden reader overlaying MO info and unit cell info

new feature: Molden reader adds [CellAxes] block

-- three vectors -- a, b, c
-- Angstroms assumed; no other option, actually
-- Use 0 0 0 for c to indicate slab
-- example
[CellAxes] (Angs)
2.963407 0.0 0.0
0.0 6.513587 0.0
0.0 0.0 0.0

JmolVersion="14.3.7_2014.09.27"

bug fix: interpretation of space group I41 by name only, without operations,
drops second (centered) C2 axis.

JmolVersion="14.3.7_2014.09.26"

new feature: TOPOS Crystal Graph Data (CGD) file reader

JmolVersion="14.3.7_2014.09.24"

bug fix: exporter generally not allowing creating meshes with PovRAY

JmolVersion="14.3.7_2014.09.23"

bug fix: Clazz.floatToLong not aliased as Clazz_floatToLong in

corebottom2.js/coretop2.js
-- causes CAPTURE command to fail for JSmol/HTML5

new feature: {xxx}.find("MF","CH2O")

-- returns subset of {xxx}
-- first atoms that match formula; not necessarily sequential

new feature: {*}.find("MF", TRUE)

-- calculates EMPIRICAL formula
-- example:
$ load $glucose
$ print {*}.find("MF")
H 12 C 6 O 6
$ print {*}.find("MF",true)
H 2 C 1 O 1

new feature: {cell=555}.find("CellFormula");

-- calculates cell formula for specified unit cell
-- weights interior 1, face 1/2, edge 1/4, vertex 1/8
-- selection should be a single packed unit cell
-- fails with "?" if end result is not integral
-- example:
$ load quartz.cif packed
$ print {*}.find("cellFormula");
O 6 Si 3

new feature: {cell=555}.find("CellFormula", TRUE);

-- calculates empirical cell formula for specified unit cell
-- weights interior 1, face 1/2, edge 1/4, vertex 1/8
-- selection should be a single packed unit cell
-- fails with "?" if end result is not integral
-- example:
$ load quartz.cif packed
$ print {*}.find("cellFormula", true);
O 2 Si 1

new feature: label %O

-- lists all symmetry operators leading to this position (as a string)
-- if more than one operator (contains a comma), this is a special position
-- same as %[symmetry] but just a simple list of operators

JmolVersion="14.3.7_2014.09.22"

FEATURE CHANGE: atoms without vibration will no longer report out as vxyz = {0 0 0}
or vx = 0
-- print {atomno=3}.vxyz and {*}.vxyz.all will report -1
instead of {vx vy vz} when atom does not have a vibration
-- print {atomno=3}.vx will report "NaN" (also vy and vz)
-- label %[vxyz] will be blank
-- label %[vx] will be blank (also vy and vz)
-- select vxyz >= 0 will select for atoms with vibrations of any magnitude
-- select vxyz < 0 will select for atoms without vibrations of any magnitude
-- select vx = 0 will NOT select atoms with no vibration vector
-- select vx != 0 will NOT select atoms with no vibration vector
-- select vx = 0 || vx != 0 will select for atoms with vibrations of any magnitude
-- same with modulations and modxyz, modx, mody, modz

FEATURE CHANGE: {xxx}.vxyz = a, where a is an array

-- no longer throws an exception if a[i] is not a point
 -- simply does not set that value.
-- allows for v = {*}.vxyz.all; {*}.vxyz = v;

JmolVersion="14.3.7_2014.09.21"

bug fix: magCIF reading with symmetry scaling (-x+1/2,-2x+y,z+1/2,+1 mx,2mx-my,-mz)

improperly rotates moments (1.34.cif)

JmolVersion="14.3.7_2014.09.20b"

bug fix: array sorting broken in JavaScript

code: magCIF change to _space_group_symop.magn_ssg_centering_algebraic

code: efficiencies in storage of CIF keys

bug fix: CIF reader not reading magnetic lattice centering for incommensurately
modulated structures
bug fix: {*}.modulation("M") not functional

bug fix: script queue broken in 2014.09.17

JmolVersion="14.3.7_2014.09.17"

bug fix: cartoon OFF does not remove nucleic bases from visible set
bug fix: select visible does not recalculate visible set
-- after RESTRICT, for instance; Eric Martz
-- at least since 14.1.14
load =1d66
cartoons only # if this is omitted, 'select visible' works correctly
refresh
restrict 28-36:B
print {visible}

bug fix: x = {visible} does not COPY the visible set

bug fix: spin broken in WebGL

code: further progress with fully asynchronous HTML5

-- all initial script loading and program start-up
-- general LOAD and SCRIPT command processing
-- minimization (static resource loading)
-- PNGJ file loading

JmolVersion="14.3.7_2014.09.16"

bug fix: chainCaseSensitive ignored for select :a

bug fix: JmolData not reporting out properly

JmolVersion="14.3.7_2014.09.15b"

bug fix: 14.3.7_2014.09.14 breaks nucleic acid rendering

JmolVersion="14.3.7_2014.09.15"

bug fix: CARTOON OFF does not remove visibility flag for alpha carbons
(introduced in jmol-14.1.17_2014.06.03)

JmolVersion="14.3.7_2014.09.14"
bug fix: JSmol/HTML5 fails to show rockets
bug fix: setting structures after displaying rockets does not reset rockets
correctly

bug fix: load *xxxx/val validation loading not working (14.3.7_2014.09.07)

new feature: load =xxxx/rna3d

-- mmCIF only
-- fetches http://rna.bgsu.edu/rna3dhub/loops/download/xxxx
-- hairpinLoops, internalLoops, junctions
-- allows for such constructs as:
select within(rna3d,"hairpinLoops")
select within(rna3d,"hairpinLoops where index=5")
x = getproperty("auxiliaryInfo.models[1].rna3d.internalLoops.5")
x = getproperty("auxiliaryInfo.models[1].rna3d.internalLoops")[5]
print x
{
_atoms : ({3023:3062 3639:3706})
_isres : true
_path : "internalLoops"
index : 5
units : "1S72|1|0|C|153,1S72|1|0|C|154,1S72|1|0|G|182,1S72|1|0|A|
183,1S72|1|0|G|184"
}
y = x._atoms
select y

new feature: load =xxxx/val

new feature: load =xxxx/dom
-- extends PDBe validation/domain annotation to RCSB calls

new feature: load *xxxx/dssr

new feature: load *xxxx/rna3d
-- DSSR analysis extended to PDBe calls
-- RNA3D analysis extended to RCSB calls

JmolVersion="14.3.7_2014.09.12"

bug fix: Draw broken in JSmol/HTML5 in 14.3.7_2014.09.07

JmolVersion="14.3.7_2014.09.11"

bug fix: Unit cell display and other characteristics offset or wrong when
crystallographic coordinates include an intrinsic offset from
Cartesian coordinates, as in the case of ENT/mmCIF 1hbb and 2hhb.

bug fix: PDB reader not reading SCALEn records; required in certain cases for load
=xxxx {1 1 1}

JmolVersion="14.3.7_2014.09.10"

bug fix: Pending measurements lost when dragging to reposition molecule

bug fix: EM files not allowing unit cell creation for PDB or mmCIF files

JmolVersion="14.3.7_2014.09.08"

bug fix: binary document reader can skip bytes if an http connection
 fails to deliver the full set of requested bytes in one operation
(nonstandard MRC files and PyMOL files)

JmolVersion="14.3.7_2014.09.07"

code: note new Jmol. in front of ___xxx here

code: further work on asynchronous file loading

-- uses script state machine to reset state
-- xhr used only for data files; DOM for scripts
-- caches data files
-- principal shown to work
-- works for package.js and corexxx.js files
-- works for most Java-class xxxx.js files
-- fails (requires multiple attempts) for some cases
-- animation/vibration/spin threads
-- PNGJ file loading
-- cleaned up j2sjsmol code
-- abandons complex j2s Clazz file loading methods; just uses jQuery

new feature: Legendre polynomials for MSCIF file reading

bug fix: adds correct dates for code versions of JSmol files
bug fix: load quartz.cif {1 1 1};draw symop @1 @5 does not work
due to refactoring error 7/9/2014 (14.3.3)
bug fix: dssr broken in 14.3.5
bug fix: throw context prior to try/catch within function causes exception
bug fix: polyhedra not removed from rendering when central atoms are deleted

code: refactoring symmetry info into org.jmol.symmetry.SymmetryDesc

JmolVersion="14.3.7_2014.08.29"

code: preliminary all-asynchronous JSmol/HTML5

JmolVersion="14.3.7_2014.08.25"

bug fix: translation of atoms after deleting atoms having dots on crashes Jmol

JmolVersion="14.3.7_2014.08.22"

new feature: AXES TYPE "a"|"b"|"c"|"ab"|"ac"|"bc"|"abc"

-- for axes position [x y] only shows specified axes

new feature: load quartz.cif supercell "2a,2b+a,c;1/2,0,0"

-- allows adjusting origin without changing symmetry operations
-- same as load quartz.cif filter "cell=2a,2b+a,c;1/2,0,0"
-- default lattice set to {555 555 -1} (i.e., PACKED)
-- sets packing range based on the supercell
-- packing can be avoided by specifying the lattice:
load quartz.cif {1 1 1} supercell "2a,2b+a,c;1/2,0,0"

doc note: load ... SUPERCELL "2a,2b,2c" is the same as load ... SUPERCELL {2 2 2}
except that the packing will be based on the supercell dimensions, not
the
original cell dimensions, with range 0.02.
This can be adjusted using PACKED x.x, which is still a fraction of the
supercell dimensions.
load quartz.cif supercell "10a, 10b+10a,c" PACKED 0.002
doc note: load ... SUPERCELL ... defaults to PACKED, but simply adding a lattice
overrides this:
load ... {1 1 1} SUPERCELL ...

new feature: load(filename, asbinary, async)

-- 3rd parameter loads file asynchronously in HTML5

bug fix: magnetic CIF files incompatible with displacement modulation

bug fix: write PNG xxx.png when xxx.png is currently loaded saves 0-length data
files
bug fix: load ASYNC was documented for 14.1.12_2014.03.10 but never implemented

JmolVersion="14.3.7_2014.08.18"

bug fix: load quartz.cif supercell "2a,2b+a,c" not working properly

JmolVersion="14.3.6_2014.08.17b"
released as Jmol 14.3.6

bug fix: modulated magnetic moment scaling by VECTORS MAX x.x not saved in state
for modulations that are 0,0,0.
bug fix: magnetic CIF reader not automatically showing modulation
bug fix: load SUPERCELL {x y z} not working correctly in terms of packing
bug fix: load SUPERCELL not working correctly with modulation or magnetic

JmolVersion="14.3.6_2014.08.15"

new feature: upgrade of application file...export...Gaussian Input File...

new feature: pmesh files can contain triangle colors

JmolVersion="14.3.6_2014.08.14"

bug fix: JavaScript drag-drop clears cache inappropriately when spt file is dropped

IMPORTANT NOTE: The problem described here only affects the reading of states that
have been created for crystallographic files, and then only if the
state was created in Java and then displayed in JavaScript,
or vice-versa.

The problem is due to the fact that the Java implementation

of Jmol uses float values for atom coordinates, while JavaScript
is restricted to using only double values. The problem arises when
a comparison must be made between two decimal values. After symmetry
has been applied, it is possible for atom coordinates to be off in the
4th-7th decimal digit for floats and 14th-17th for doubles in the
range -256 to 256.

The problem is most acute for inorganic crystal systems where

symmetry has been applied and especially after the CONNECT NONE command
has been issued.

Aspects where a problem might arise include:

-- packing of unit cells, where atoms are discarded
-- iterating over atoms, where atom order is important
-- autobonding, where distances and order are critical
-- comparing Cartesian or fractional coordinate values
 Solution to the problem is to automatically round all fractional
atom coordinates to a precision of 0.00001 and all Cartesian
atom coordinates to a precision of 0.0001. This forces both
double and float implementations to the same value and
results in no practical error, since these ranges are
well beyond the precision of atom coordinates in crystals.
Coincidence is assured for fractional coordinates up to
about 126 and for Cartesian coordinates up to about 838.

This rounding is not implemented for state or PNGJ file

with state version v where

v < 140206 || v >= 140300 && v < 140306

and in general only in the case where the file coordinates are
fractional. Thus, those files will be read exactly as in the
version they were created by. And they will have have the same
issues as well.

The result is also much cleaner-looking atom coordinates.

For example, in JavaScript:

print {*}.fxyz

{0.33333328149215147 0.999999891271352 1.0000000000000024}

{0.6666666148254848 0.999999891271352 1.0000000000000024}
{0.9999999844017011 1.000000000000001 0}
{0.9999999616049127 0.9999999316096356 0.6290004156275991}
{0.9999999709556066 0.9999999596617175 0.3709995843724032}
{0.9999999481588181 0.999999891271352 1.0000000000000024}

becomes:

{0.33333 1 1}
{0.66667 1 1}
{1 1 0}
{1 1 0.629}
{1 1 0.371}
{1 1 1}

new feature: set legacyJavaFloat

-- set by Jmol when a state is read that is before 14.2.6 or in the range 14.3.0 -
14.3.5;
-- prevents fractional and cartesian coordinate rounding.
-- cleared by ZAP or LOAD or loading of any later state script

new feature: MOLDEN extensions [SpaceGroup] [Operators] [Cell]

JmolVersion="14.3.5_2014.08.10"

code: static Txt functions moved to javajs.util.PT

new feature: SHOW/WRITE PROPERTIES ... format "%s %i %f %f %f"

-- allows specifying the format for a set of up to three properties.
-- %s is atom name; %i is atom number

bug fix: show PROPERTIES broken

bug fix: plot PROPERTIES changes axis settings
JmolVersion="14.3.5_2014.08.09"

bug fix: magCIF file reading broken for new file format

new feature: magCIF file reading for incommensurately modulated magnetic structures
-- very preliminary only; not tested

new feature: set showModulationVectors true/false

-- required now for showing modulation vectors rather than vibration vectors

new feature: vibration max x.x

new feature: vector max x.x // alternative; the same
-- renormalizes all vibrations and vibration/spin vectors to have a maximum value
of x.x

JmolVersion="14.3.5_2014.08.08"

bug fix: CIF operators with n/9 not supported

JmolVersion="14.3.5_2014.08.05"

bug fix: CIF reader broken for load xxx.cif 1 (14.1.17_2014.06.07)

bug fix: CONTACT command not functioning properly with multiple models

JmolVersion="14.3.4_2014.08.03"
note: Sourceforge release of 14.3.4 and 14.2.4

bug fix: annotation atom sets not adjusted for added hydrogens
bug fix: 14.3.3_2014.08.02 broke mmCIF reader
bug fix: BinaryDocument (Spartan file) reading broken in 14.1.12_2014.03.18

JmolVersion="14.3.3_2014.08.02"
note: Sourceforge release of 14.3.3 and 14.2.3

new feature: point({x,y,z}, true)

-- TO screen coordinates

new feature: point({sx,sy,sz}, false)

-- FROM screen coordinates

JmolVersion="14.3.3_2014.08.01"

bug fix: move+moveto/zoomto still an issue.

summary of new features for annotations, July 17 - Aug 1

new feature: load *1cbs/dom

-- loads mmCIF file from EBI along with sequence domain data
-- uses URL http://wwwdev.ebi.ac.uk/pdbe/api/mappings/sequence_domains/1cbs?
metadata=true&pretty=false
-- use example:

load *1cbs/dom

Domains loaded:
CATH 2.40.128.20
GO GO:0001972 GO:0005215 GO:0005501 GO:0005634 GO:0005730
GO:0005737 GO:0005783 GO:0006355 GO:0006810 GO:0007165 GO:0008289 GO:0008544
GO:0016918 GO:0019841 GO:0035115 GO:0042573 GO:0070062
InterPro IPR000463 IPR000566 IPR011038 IPR012674
Pfam PF00061
SCOP 50847
UniProt P29373

Use SHOW DOMAINS for details.

$ show domains

metadata restapi_version=0.8
metadata date=20140801
metadata url=http://wwwdev.ebi.ac.uk/pdbe/api/mappings/1cbs?
pretty=false&metadata=true
1cbs SCOP 50847 identifier=Fatty acid binding protein-like
1cbs SCOP 50847 fold description=Lipocalins
1cbs SCOP 50847 fold sunid=50813
1cbs SCOP 50847 description=Fatty acid binding protein-like
1cbs SCOP 50847 class description=All beta proteins
1cbs SCOP 50847 class sunid=48724
1cbs SCOP 50847 superfamily description=Lipocalins
1cbs SCOP 50847 superfamily sunid=50814
1cbs UniProt P29373 name=RABP2_HUMAN
1cbs UniProt P29373 identifier=RABP2_HUMAN
1cbs GO GO:0005215 name=transporter activity
1cbs GO GO:0005215 identifier=transporter activity
1cbs GO GO:0005215 definition=Enables the directed movement of
substances (such as macromolecules, small molecules, ions) into, out of or within a
cell, or between cells.
1cbs GO GO:0005215 category=Molecular_function
...
1cbs CATH 2.40.128.20 architecture=Beta Barrel
1cbs CATH 2.40.128.20 identifier=Lipocalin
1cbs CATH 2.40.128.20 name=Cellular retinoic acid binding protein
type ii. Chain: a. Engineered:yes
1cbs CATH 2.40.128.20 homology=Lipocalin
1cbs CATH 2.40.128.20 class=Mainly Beta
1cbs CATH 2.40.128.20 topology=Lipocalin
1cbs Pfam PF00061 identifier=Lipocalin / cytosolic fatty-acid
binding protein family
1cbs Pfam PF00061 description=Lipocalin / cytosolic fatty-acid
binding protein family
1cbs InterPro IPR012674 name=Calycin
1cbs InterPro IPR012674 identifier=Calycin
1cbs InterPro IPR000566 name=Lipocalin/cytosolic fatty-acid
binding domain
1cbs InterPro IPR000566 identifier=Lipocalin/cytosolic fatty-acid
binding domain
1cbs InterPro IPR011038 name=Calycin-like
1cbs InterPro IPR011038 identifier=Calycin-like
1cbs InterPro IPR000463 name=Cytosolic fatty-acid binding
1cbs InterPro IPR000463 identifier=Cytosolic fatty-acid binding

select within(domains,"InterPro where domain.identifier='calycin'")

new feature: load *1cbs/val

-- loads mmCIF file from EBI along with validation data
-- use URL http://wwwdev.ebi.ac.uk/pdbe/api/validation/outliers/all/1cbs?
metadata=true&pretty=false
 -- places that data into property_xxxx arrays
-- use examples:

load *2x9t/val
color property_rsrz "bwr"
display group within(5, property_rsrz > 0)

found biomolecule 1: A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X,Y

Validations loaded:
property_sidechains (residues: 181)
property_rama (residues: 262)
property_rsrz (residues: 87, max: 10.6)
property_chirals (atoms: 1)
property_planes (residues: 21, max: 0.08)
property_RNA_suite (residues: 241)
property_RNA_pucker (residues: 33)
property_bond_angles (atoms: 31, max: 14.12)
property_clashes (atoms: 2655, max: 3.42)

load *1d66/val
select on within(validation,"clashes")

new feature: load *1cbs/all

-- loads mmCIF file from EBI along with validation and domain data
-- may be extended to more types as they arise.

new feature: label %[validation.xxxx]

-- retrieves comma-separated validation values after load *yyyy/val
-- xxxx is an entry in the validation API return, such as clashes or rsrz
-- NOT a sum of absolute values, as %[property_xxxx] is for validation data
-- example:
load *1d66/val
select within(validation,"bond_angles")
label val=%[validation.bond_angles]

new feature: set hoverlabel "%[validation.xxxx]"

-- allows customized hover based on validation data
-- example:
set hoverlabel "%[validation.bond_angles]"

new feature: select within(validation, "clashes where value>3")

-- selects atoms from "outliers" array
-- similar to select within(domains, "....")
-- uses sum of absolute values for each atom

new feature: print getProperty("validationInfo[select * where _type='clashes']",

atomset)
-- WHERE close can contain any validation type (see SHOW VALIDATION)
-- second parameter can be atom set -- {2.1} for instance -- defaults to current
model
-- allows uses SQL-like select phrases
-- example:

set hoverlabel "@{getProperty(\"validationInfo[select value where

_type='bond_angles' and (_atoms and {hovered})]\").join(',')}"

new feature: print getProperty("domainInfo[select * where _type='SCOP']")

-- subset of auxiliaryInfo
 -- assumes model of visible
-- second parameter can be atom set: {2.1} for instance
-- uses sum of absolute values for each atom
-- allows uses SQL-like select phrase:

print getProperty("domainInfo[select * where _type='SCOP' and _domain like

'508']")

new feature: SQL NOCACHE flag

-- prevents caching when using outside variables or functions
-- can be anywhere in the clause
-- example:
select within(domains,"NOCACHE SCOP where myFunc(domain, _atoms)")

new feature: SHOW DOMAINS "some info"

-- selects specific records
-- text-based matching in all fields and key names
-- dot-notation allowed
-- examples:
show domains name
show domains CATH
show domains InterPro.IPR002409
show domains Gal4

new feature: SHOW DOMAINS "<annotationRecordIinfo> all"

-- shows JSON-like array data
-- will involve a circular reference because the domain key
points to the parent.parent entry in the main array
-- example:
load *1cbs/dom
show domains InterPro.IPR002409 all

{
_atoms : ({15:204})
_path : "InterPro.IPR000463"
chain_id : "A"
domain :
{
identifier : "Cytosolic fatty-acid binding"
mappings : "<circular reference>"
name : "Cytosolic fatty-acid binding"
}
end :
{
author_insertion_code : ""
author_residue_number : 25
residue_number : 25
}
entity_id : 1
start :
{
author_insertion_code : ""
author_residue_number : 3
residue_number : 3
}
struct_asym_id : "A"
}
{
 _atoms : ({32:185})
_path : "InterPro.IPR000463"
chain_id : "A"
domain :
{
identifier : "Cytosolic fatty-acid binding"
mappings : "<circular reference>"
name : "Cytosolic fatty-acid binding"
}
...

JmolVersion="14.3.3_2014.07.27"

bug fix: set pdbAddHydrogens incompatible with mmCIF *xxxx/val

new feature: select within(validation, "clashes where value>3")

-- selects atoms from "outliers" array
-- similar to select within(domains, "....")
-- uses sum of absolute values for each atom

new feature: print getProperty("validationInfo[select * where _type='clashes']")

-- subset of auxiliaryInfo
-- WHERE close can contain any validation type, currently including:
-- assumes model of visible
-- second parameter can be atom set: {2.1} for instance
-- allows uses SQL-like select phrase:

print getProperty("domainInfo[select * where _type='SCOP' and _domain like

'508']")

-- does NOT use abolute value; report is as an array when select value is used:

set hoverlabel "@{getProperty(\\"validationInfo[select value where

_type='bond_angles' and (_atoms and {hovered})]\\").join(',')}"

new feature: print getProperty("domainInfo[select * where _type='SCOP']")

-- subset of auxiliaryInfo
-- assumes model of visible
-- second parameter can be atom set: {2.1} for instance
-- uses sum of absolute values for each atom
-- allows uses SQL-like select phrase:

print getProperty("domainInfo[select * where _type='SCOP' and _domain like

'508']")

JmolVersion="14.3.3_2014.07.26"

code: refactoring dssr/domains/validation clases

new feature: load *1crs/val

-- loads PDBe file with validation data
-- places that data into property_xxxx arrays
-- use examples:

load *2x9t/val
 color property_rsrz "bwr"
display group within(5, property_rsrz > 0)

found biomolecule 1: A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X,Y

Validations loaded:
property_sidechains (residues: 181)
property_rama (residues: 262)
property_rsrz (residues: 87, max: 10.6)
property_chirals (atoms: 1)
property_planes (residues: 21, max: 0.08)
property_RNA_suite (residues: 241)
property_RNA_pucker (residues: 33)
property_bond_angles (atoms: 31, max: 14.12)
property_clashes (atoms: 2655, max: 3.42)

load *1d66/val
select on within(validation,"clashes")

JmolVersion="14.3.3_2014.07.23"

bug fix: write PDB fails

JmolVersion="14.3.3_2014.07.22"

new feature: getProperty(x,"[select a,b,c ....

- selection of specific keys to report in getProperty command
- does not require star-slash, which could mark end-of-comment

new feature: x.in(a,b,c,d...) # suggestion of Sameer Velankar

new feature: x.in([a,b,c,d])
- returns 0 (x not in group) or position 1-n

new feature: SQL NOCACHE flag

- prevents caching when using outside variables or functions
- can be anywhere in the clause
- example:
select within(domains,"NOCACHE ...")

JmolVersion="14.3.3_2014.07.20"

new feature: load *1cbs/dom

- loads domain info from EBI along with mmCIF file
- enables seqid (_atom_site.label_seq_id) required for animation
- ` information is in the JSON form (in all cases below,
additional key/value pairs are allowed):

{ "<pdbID>" : { <databaseInformation> } }

where <PdbID> is a lower-case PDB id such as 1crs or 1d66

and <databaseInformation> is one or more records:

"<databaseID>" : { <entryInfo> }

<dataBaseID> is a database identifier such as:

"CATH", "SCOP", "InterPro", "UniProt", "GO", "EC"
 <entryInfo> is one or more records of the form:

"<entryID>" : { <entry> }

<entry> must at the very least contain:

"identifier" : "<some identifier>"

"mappings" : [ array of <mapping> ]

<mapping> must minimally be

{ "chain_id" : "<author chainIdentifier>" }

but is more likely to contain start/end records:

{ "chain_id" : "<author chainIdentifier>",

"start" : <residueRecord>,
"end" : <residueRecord>
}

<residueRecord> must minimally be:

{ "residue_number" : <mmCIF _atom_site.label_seq_id> }

but usually also contains "author_residue_number" and

"author_insertion_code".

- reports to console:

Domains loaded:
CATH 2.40.128.20
EC
GO GO:0001972 GO:0005215 GO:0005501 GO:0005634 GO:0005730 GO:0005737
GO:0005783 GO:0006355 GO:0006810 GO:0007165 GO:0008289 GO:0008544 GO:0016918
GO:0019841 GO:0035115 GO:0042573 GO:0070062
InterPro IPR000463 IPR000566 IPR011038 IPR012674
Pfam PF00061
SCOP 50847
UniProt P29373
Use SHOW DOMAINS for details.

new feature: SHOW DOMAINS

- displays tab-separated annotation information

1cbs CATH 2.40.128.20 topology=Lipocalin

1cbs Pfam PF00061 identifier=Lipocalin / cytosolic fatty-acid
binding protein family
1cbs Pfam PF00061 description=Lipocalin / cytosolic fatty-acid
binding protein family
1cbs InterPro IPR012674 name=Calycin
1cbs InterPro IPR012674 identifier=Calycin

new feature: SHOW DOMAINS "<annotationRecordIinfo>"

- selects specific records
- text-based matching in all fields

new feature: SHOW DOMAINS "<annotationRecordIinfo> mappings"

- adds information about mapping
new feature: select within(annotation, "<query>")

- allows selection of atoms based on annotations.

- <query> can be:
- a databaseID:

select within(domains,"InterPro")

- a specific databaseID.entryID:

select within(domains,"InterPro.IPR012674")

- a specific databaseID, with WHERE clause:

select within(domains,"InterPro where

domain.identifier='calycin'")
select within(domains,"InterPro where identifier='calycin'")
select within(domains,"InterPro where identifier like '*-like*'")

note: "annotations" references changed to "domains"

bug fix: Jmol application starts in English regardless of language

JmolVersion="14.3.3_2014.07.29"

new feature: label %[validation.xxxx]

-- retrieves comma-separated validation values after load *yyyy/val
-- xxxx is an entry in the validation API return, such as clashes or rsrz
-- NOT a sum of absolute values, as %[property_xxxx] is for validation data
-- example:
load *1d66/val
select within(validation,"bond_angles")
label val=%[validation.bond_angles]

new feature: set hoverlabel "%[validation.xxxx]"

-- allows customized hover based on validation data
-- example:
set hoverlabel "%[validation.bond_angles]"

JmolVersion="14.3.3_2014.07.27"

bug fix: set pdbAddHydrogens incompatible with mmCIF *xxxx/val

new feature: select within(validation, "clashes where value>3")

-- selects atoms from "outliers" array
-- similar to select within(domains, "....")
-- uses sum of absolute values for each atom

new feature: print getProperty("validationInfo[select * where _type='clashes']")

-- subset of auxiliaryInfo
-- WHERE close can contain any validation type, currently including:
-- assumes model of visible
-- second parameter can be atom set: {2.1} for instance
-- allows uses SQL-like select phrase:

print getProperty("domainInfo[select * where _type='SCOP' and _domain like

'508']")
 -- does NOT use abolute value; report is as an array when select value is used:

set hoverlabel "@{getProperty(\"validationInfo[select value where

_type='bond_angles' and (_atoms and {hovered})]\").join(',')}"

new feature: print getProperty("domainInfo[select * where _type='SCOP']")

-- subset of auxiliaryInfo
-- assumes model of visible
-- second parameter can be atom set: {2.1} for instance
-- uses sum of absolute values for each atom
-- allows uses SQL-like select phrase:

print getProperty("domainInfo[select * where _type='SCOP' and _domain like

'508']")

JmolVersion="14.3.3_2014.07.26"

code: refactoring dssr/domains/validation clases

new feature: load *1crs/val

-- loads PDBe file with validation data
-- places that data into property_xxxx arrays
-- use examples:

load *2x9t/val
color property_rsrz "bwr"
display group within(5, property_rsrz > 0)

found biomolecule 1: A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X,Y

Validations loaded:
property_sidechains (residues: 181)
property_rama (residues: 262)
property_rsrz (residues: 87, max: 10.6)
property_chirals (atoms: 1)
property_planes (residues: 21, max: 0.08)
property_RNA_suite (residues: 241)
property_RNA_pucker (residues: 33)
property_bond_angles (atoms: 31, max: 14.12)
property_clashes (atoms: 2655, max: 3.42)

load *1d66/val
select on within(validation,"clashes")

JmolVersion="14.3.3_2014.07.23"

bug fix: write PDB fails

JmolVersion="14.3.3_2014.07.22"

new feature: getProperty(x,"[select a,b,c ....

- selection of specific keys to report in getProperty command
- does not require star-slash, which could mark end-of-comment
new feature: x.in(a,b,c,d...) # suggestion of Sameer Velankar
new feature: x.in([a,b,c,d])
- returns 0 (x not in group) or position 1-n

new feature: SQL NOCACHE flag

- prevents caching when using outside variables or functions
- can be anywhere in the clause
- example:
select within(domains,"NOCACHE ...")

JmolVersion="14.3.3_2014.07.20"

new feature: load *1cbs/dom

- loads domain info from EBI along with mmCIF file
- enables seqid (_atom_site.label_seq_id) required for animation
- ` information is in the JSON form (in all cases below,
additional key/value pairs are allowed):

{ "<pdbID>" : { <databaseInformation> } }

where <PdbID> is a lower-case PDB id such as 1crs or 1d66

and <databaseInformation> is one or more records:

"<databaseID>" : { <entryInfo> }

<dataBaseID> is a database identifier such as:

"CATH", "SCOP", "InterPro", "UniProt", "GO", "EC"

<entryInfo> is one or more records of the form:

"<entryID>" : { <entry> }

<entry> must at the very least contain:

"identifier" : "<some identifier>"

"mappings" : [ array of <mapping> ]

<mapping> must minimally be

{ "chain_id" : "<author chainIdentifier>" }

but is more likely to contain start/end records:

{ "chain_id" : "<author chainIdentifier>",

"start" : <residueRecord>,
"end" : <residueRecord>
}

<residueRecord> must minimally be:

{ "residue_number" : <mmCIF _atom_site.label_seq_id> }

but usually also contains "author_residue_number" and

"author_insertion_code".

- reports to console:

Domains loaded:
CATH 2.40.128.20
 EC
GO GO:0001972 GO:0005215 GO:0005501 GO:0005634 GO:0005730 GO:0005737
GO:0005783 GO:0006355 GO:0006810 GO:0007165 GO:0008289 GO:0008544 GO:0016918
GO:0019841 GO:0035115 GO:0042573 GO:0070062
InterPro IPR000463 IPR000566 IPR011038 IPR012674
Pfam PF00061
SCOP 50847
UniProt P29373
Use SHOW DOMAINS for details.

new feature: SHOW DOMAINS

- displays tab-separated annotation information

1cbs CATH 2.40.128.20 topology=Lipocalin

1cbs Pfam PF00061 identifier=Lipocalin / cytosolic fatty-acid
binding protein family
1cbs Pfam PF00061 description=Lipocalin / cytosolic fatty-acid
binding protein family
1cbs InterPro IPR012674 name=Calycin
1cbs InterPro IPR012674 identifier=Calycin

new feature: SHOW DOMAINS "<annotationRecordIinfo>"

- selects specific records
- text-based matching in all fields

new feature: SHOW DOMAINS "<annotationRecordIinfo> mappings"

- adds information about mapping

new feature: select within(annotation, "<query>")

- allows selection of atoms based on annotations.

- <query> can be:
- a databaseID:

select within(annotations,"InterPro")

- a specific databaseID.entryID:

select within(annotations,"InterPro.IPR012674 where

identifier='calycin'")

- a databaseID followed by a WHERE clause:

select within(annotations,"InterPro where identifier='calycin'")

select within(annotations,"InterPro where identifier like '*-
like*'")

any text information in the

SHOW ANNOTATION report.

bug fix: 1-letter sequence for water showing as "I" not "?"
bug fix: SHOW SEQUENCE FALSE not giving 1-letter sequences
bug fix: for (i in x) where x is an associative array does not work

JmolVersion="14.3.3_2014.07.17"
new feature: load *1cbs/all
-- preliminary only

new feature: show annotation

bug fix: DSSP analysis not returning information to console

JmolVersion="14.3.3_2014.07.13"

code: refactoring of HTML5 Jmol, JSpecView, and AstexViewer for cleaner

interaction with web-page based JavaScript. All interations now
go directly through JS

bug fix: move and moveto cannot be in the same session

JmolVersion="14.3.3_2014.07.12"

bug fix: x.func(y) as second operand in a boolean "and" operation

where the first operand evaluates to FALSE
(so that x.func(y) is never evaluated), triggers a script error.
bug fix: set atomPicking, setDrawPicking, pickLabel, pickingSpinRate
all should not be in state

new feature: load /pdbe/xxxx

-- loads CIF file http://www.ebi.ac.uk/pdbe/entry-files/download/xxxx.cif
-- can be abbreviated as "*":

load *1ai6

-- can be supplemented with annotations (TODO)

new feature: {*}.seqid

-- mmCIF only
-- settable using {*}.seqid = ....
-- from _atom_site.label_seq_id
-- a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.
Data items in the ENTITY_POLY_SEQ category specify the sequence
of monomers in a polymer. Allowance is made for the possibility
of microheterogeneity in a sample by allowing a given sequence
number to be correlated with more than one monomer id - the
corresponding ATOM_SITE entries should reflect this heterogeneity.

bug fix: model kit menu does not allow setting of new element
bug fix: set atomPicking, setDrawPicking should not be in state

JmolVersion="14.3.3_2014.07.09"

new feature: eval(...)

code: org.jmol.util.Measure moved to javajs.util.Measure

JmolVersion="14.3.3_2014.07.02"

bug fix: getproperty structureInfo can fail with phosphorus monomers

bug fix: PDB reader not placing compoundSource in model auxiliary info

JmolVersion="14.3.2_2014.06.29"

bug fix: MCIF reader misreads magnetic symmetry operators involving xyz scaling
bug fix: isosurface "=3hyd" AS "3hyd.omap" fails to save proper file
(error in seek() method of javajs.util.binaryDocument)

JmolVersion="14.3.1_2014.06.28"

bug fix: zz = write("coord") should write untransformed coordinates in XYZ format.

It is writing untransformed coordinates in MOL format.
bug fix: zz = write("coord", "MOL") should write transformed coordinates in MOL
format. It is writing untransformed coordinates.
bug fix: write COORD should display untransformed coordinates in XYZ format in the
console, but it does not. It writes a JPG file named "coord".
bug fix: MCIF reader not reading magnetic centerings 1/3, 2/3
bug fix: JSV jsvAddHighlight broken
bug fix: JSmol HTML5 console broken for Safari and Chrome
bug fix: CASTEP phonon .geom file reading broken

JmolVersion="14.3.0_2014.06.13"

RELEASE OF Jmol 14.2.0 Friday, June 13, 2014

new feature: readers with unit cells may load as trajectories

bug fix: CASTEP reader broken for multiple cells and geometry optimization

JmolVersion="14.1.17_2014.06.12"

new feature: protein sidechain minimization

-- enabled by set picking dragMinimizeMolecule
-- proteins only
-- uses MMFF or UFF force field automatically
-- important to use set pdbAddHydrogens prior to loading
to avoid stereochemical switch (ILE, THR, e.g.)
or to be very careful about that

JmolVersion="14.1.17_2014.06.11"

bug fix: set pdbAddHydrogens fails for structures with ANISOU records
bug fix: select x < 0.3 reports error when checking, though it does run when
executed
bug fix: SMILES for model with nonbonded atoms fails

JmolVersion="14.1.17_2014.06.10"

bug fix: 06.09 broke unitcell display

bug fix: WebPanel error trapping problem; too long file name for tar file

synchonized with Jmol 14.0.17 June 9, 2014

bug fix: zoomto broken

bug fix: atoms turned off with restrict still clickable

JmolVersion="14.1.17"
JmolVersion="14.1.17_2014.06.07"

FEATURE CHANGE: jmolCommandInput 6th parameter added is default value

-- defaults to "help"

FEATURE CHANGE: set useArcBall removed

-- no longer necessary; never documented
 -- arcBall is always used anyway

FEATURE CHANGE: removed UNITCELL "xxx" where xxx is an isosurface ID

-- undocumented
-- not necessary, as UNITCELL $xxx or UNITCELL isosurface xxx does as well
-- conflicts with new UNITCELL "parent" and other unit cell types

FEATURE CHANGE: REMOVED: set fractionalRelative

-- an odd quantity -- related specifically to scripts commands
using {1/1 1/2 1/3} and cell=nnn
-- Its use with cell= was never documented.
-- It makes no sense to change the unit cell and not change the
meaning of {1/1 1/2 1/3} and cell=nnn
-- Only relates to situations where the unit cell has been offset.
-- Its presence caused unitcell [{origin} {a} {b} {c}] to fail.
-- It should never have been set in state, as it has nothing to do with the state

FEATURE CHANGE: default space group names for Int. Tables # 39, 41, 64, 67, 68
added

new feature: x= format("JSON", data)

-- simple way to generate JSON code.

new feature: x = format("base64", data)

-- creates base64-encoding of the data
-- data can be an array, a byteArray, a string, or a base64-encoded array
-- prepends the string with ";base64,"

new feature: x = format("byteArray", data)

-- creates byte array from the data
-- data can be an array, a byteArray, a string, or a base64-encoded array

new feature: x = format("array", data)

-- data can be an array, a byteArray, a string, or a base64-encoded array
-- turns byteArrays and strings into integer arrays
-- copies arrays if data is an array

new feature: load xxxx filter "CELL=va,vb,vc;oa,ob,oc"

-- generic cell transformation during load
-- applicable to any crystallographic file
-- must be the LAST element of a filter
-- operators are applied BEFORE this transformation
-- can be expanded with {i j k} or {mmm nnn 1}
-- can be used to create a supercell with or without offset
-- reversed with "cell=!a,b,c:0,0,1/2"
-- forces packing, with range based on specified cell dimensions
-- example:
load t.mcif filter "cell=2a,2b,c:0,0,1/2"

new feature: load xxxx filter "NOPACKCELL=va,vb,vc;oa,ob,oc"

-- same as CELL= except without any packing

new feature: load "cell=parent" or "cell=standard"

-- for MCIF files (magnetic spin CIF files
-- later, UNITCELL "conventional" displays conventional cell

new feature: set showUnitCellInfo TRUE (default)

-- set FALSE to hide unit cell information display
new feature: unitcell "type"
-- type can be "standard" or "parent" for now
derived from CIF records
-- "primitive" may follow
unitcell "standard"
unitcell "parent"
unitcell "conventional"

new feature: unitcell "abc_offset"

-- abc_offset is of the form "a,b,c;0,0,0"
where a, b, and c, can be any expression involving a, b, and c
and 0 can be an offset
-- numbers can be expressed fractionally or as decimals
-- offset is optional, but semicolon is not
-- effect is cumulative -- unit cell is NOT first restored
-- reversed using !
-- examples:

unitcell "a+b,a-b,c;1/4,1/4,1/4"
unitcell "!a+b,a-b,c;1/4,1/4,1/4"
unitcell "a+b,a-b,c;"

new feature: unitcell {555 575 0}

-- 0 here means "draw these cells without internal lines"
-- (currently) .uxyz does not scale

new feature: unitcell OFFSET and RANGE

-- explicit parameters for unitcell {i j k} and unitcell {nnn mmm x}

new feature: unitcell BOUNDBOX

-- allows calculation of positions relative to boundbox using fractional
coordinates
-- for example

unitcell boundbox
draw {1/2 1/2 1/2}
unitcell reset

new feature: x.push(key,value) for associative array

-- same as x.key = value; seems appropriate

new feature: x.pop("key") for an associative array

-- same as x - "key"; just seems more appropriate

new feature: load ORIENTATION or load DATA "...orientation..." ...

-- loads a file and preserves current orientation
-- creates saved orientation "preload"
-- shortcut for save orientation preload;load....;restore orientation preload
-- example:
load orientation "" // reload file with same orientation

new feature: V3000 reading of DATA SGROUP records:

-- for example:
...
M V30 BEGIN SGROUP
M V30 1 DAT 0 ATOMS=(1 1) FIELDNAME=pc FIELDDATA=-0.2344
M V30 1 DAT 0 ATOMS=(1 2) FIELDNAME=pc FIELDDATA=0.3344
M V30 1 DAT 0 ATOMS=(1 3) FIELDNAME=pc FIELDDATA=-0.4344
M V30 END SGROUP
 ...
then partialCharges, for example, can be set using:
{*}.partialCharge = {*}.property_pc.all
-- optionally, if FIELDNAME contains "partial" then the atom's partial charge
is automatically set instead of property_partialCharge
-- if more than one field starts with "partial" then the
first one indicated in the file is assigned to partialCharge
and the any others are left as property_partialXXXX

new feature: moveTo AXIS [a,b,c,x,y,z]

-- for example: moveTo AXIS a
-- rotates the model smoothly to a crystallographic or cartesian axis.
-- in the case of abc, the rotation places the remaining two axes
to the right and down (International Tables standard)
-- in the case of xyz, the rotation places the remaining two axes
to the right and up (standard Cartesian orientation)
-- for abc, if no unit cell is available, a simple {1 1 1 90 90 90} unit cell is
used
-- added to application and popup View menus

new feature: JSmol: allow for a user callback for customization of menu
if (Jmol._showMenuCallback)
Jmol._showMenuCallback(menu, x, y);

new feature: show(xxx) function

-- same as script("show " + xxx)

new feature: set showUnitCellDetails TRUE (default)

-- FALSE removes a,b,c,alpha,beta,gamma lines

new feature: unitcell RESET (or RESTORE)

-- returns unit cell to original values and removes offset and scaling
-- resets width to fine line

new feature: restore UNITCELL

-- returns unit cell to original values and removes offset and scaling

new feature: show symop n "fmatrix"

new feature: show symop @1 @2 "fmatrix"
-- gives rational fractional matrix

new feature: BilbaoReader NONORM option -- reads displacements as actual values,

not normalized

new feature: load ... filter "symop=..."

-- list of numbers separated by space, for example:
load quartz.cif packed filter "symop=2"
load quartz.cif packed filter "symop=2 3"

new feature: set echo depth x.x for standard echos

-- works for 3D echos now as well as 2D echos
-- values in percent of depth
-- x.x >= 1000 are (x.x % 1000) in front of the 3D position
-- x.x <= -1000 are (-x.x % 1000) behind the 3D position

new feature: set starWidth

-- replaces set set starScale

new feature: menu item color--atoms--by scheme--vectors

new feature: load "filename" packed x.x
-- x.x is the range in fractional coordinates within which an atom
can be close to being in the 555 cell but not quite and still be
accepted by the atom loading filter.
-- default is 0.02
-- in some cases, this adds too many atoms and can be reduced to 0.01 or 0.001
-- modulation reader uses 0.001 strictly.
-- for example:

load t2.bcs packed 0.01

{1.1}.property_dist = {1.1}.distance.min({1.2})
{1.1}.spacefill={1.1}.property_dist.all
color {1.1} property_dist "bwr" range 0 0.5
select 1.2
stars -0.3
set starscale 0.1
frame *
unitcell {1.2}

new feature: Bilbao Crystallographic Server file reader

-- scrapes Bilbao HTML pages for Bilbao structure format
-- for example, http://www.cryst.ehu.es/cryst/compstru.html
or http://www.cryst.ehu.es/cryst/amplimodes.html
-- reads Bilbao standard setting data:
15
13.800 5.691 9.420 90.0 102.3 90.0
7
Pb 1 4e 0.0000 0.2910 0.2500
Pb 2 8f 0.3170 0.3090 0.3520
P 1 8f 0.5990 0.2410 0.4470
O 1 8f 0.6430 0.0300 0.3920
O 2 8f 0.6340 0.4640 0.3740
O 3 8f 0.6420 0.2800 0.6120
O 4 8f 0.4910 0.2220 0.4200
-- identified by 1st and third line being a single integer only
(IT spacegroup number and atom count, respectively)

new feature: dipole ID m1 ALL {...}

-- creates a molecular dipole set with ID
-- one dipole per molecule in specified range
-- connected to associated molecule in terms of visibility

new feature: unit cell display includes k (mCIF) and q (CIF, Jana2006) vectors

bug fix: cannot zap model for which atoms are all deleted
bug fix: isosurface "=1bna" does not work for zapped file
bug fix: label %[x] does not work
bug fix: show spacegroup not complete for magnetic and modulated structures
bug fix: legacy JVXL file data skipping broken in 14.1.13
bug fix: MO file line includes full path; should be just the filename
bug fix: V3000 reader skips 2nd file in multiple files separated by $$$$
bug fix: isosurface color density broken
bug fix: isosurface slab @1 @2 @3 broken
bug fix: (undocumented) isosurface slab @3 fails when isosurface has not been
mapped
bug fix: console not properly handling TAB key
bug fix: double-click drag doesn't drag the model, and
since double-click is determined by time, not location,
 it appears as though sometimes the model drags and
sometimes it does not. Solution is to
a) add a localization to double clicking. I think that
was removed because of touch interface problems.
b) add left-double-drag to left-single-drag for standard rotation

bug fix: browser errant zero mouse move

causes collapse of rotation matrix
due to coding error in arcball routine

bug fix: drag-drop followed by model building may fail.

bug fix: tm.matrixRotate protected from setting to all zeros (Chrome issue; reason
unknown)
bug fix: JavaScript state creation not properly representing integral decimal
numbers
bug fix: draw length pt1 pt2 only makes half the line
bug fix: color $m* green blue wild card coloring for isosurfaces doe not work
bug fix: {*}.trace = {*}.bfactor crashes Jmol (.bfactor does not exist)
bug fix: ramachandran plot scaling off
bug fix: color $isosurface1 "rwb" range 3.0 4.5 fails to set color scheme
bug fix: write VAR X fails if X is an associative array
bug fix: show NMR broken
bug fix: H1 simulation not happening in Jmol.jar
bug fix: write() function does not work for write("coords")
bug fix: vibration vectors may have incorrect length if vector scale and vibration
scale are different
bug fix: LOAD ... SUPERCELL not saved in state
bug fix: CASTEP reader not handling supercell correctly (packing and phonons)

bug fix: Jmol 14.1.12 broke atom.fxyz for models that have vibrations.
-- atom.fxyz SHOULD change with changes in unit cell, but when an update was
made to accommodate modulated subsystems, where different atoms in a
model may have different unit cells, this capability was lost for any
atom having any sort of vibration other than a modulation.

bug fix: set hoverlabel will be ignored if no hover has already taken place

bug fix: symmetry operation drawing/description with centering

bug fix: Bilbao uses 2nd origin for numerous spacegroups

bug fix: magCIF reader using 4x4 determinant, not 3x3

bug fix: file drag-drop doing append if no atoms

bug fix: BilbaoReader amplimode correction
bug fix: polyhedra not vibrating
bug fix: application file open preview not working
bug fix: show file only shows file for model 1.1
bug fix: signed applet not accepting drag-drop
bug fix: getProperty "fileInfo" for CIF should fix keys (lower case and change '.'
to '_')
bug fix: problems reading PNGJ files for Jana2006

code: V3000 reader split off from MolReader; saves 2K or so.

code: faster calculations involving point-based atom properties such as fx
code: TransformManager clean-up;
code: Viewer/FileManager clean-up; image loading moved to jzu

JmolVersion="14.1.15"
JmolVersion="14.1.15_2014.05.08"

bug fix: pubChem reader broken

new feature: mCIF (magnetic CIF) file reader

-- preliminary reader for CIF format development testing
-- includes latest proposal in committee as of May 8, 2014

new feature: unitcell [ {origin} {a} {b} {c} ]

-- defines unit cell in terms of an origin and three vectors
-- just wasn't documented.

JmolVersion="14.1.15_2014.05.06"

bug fix: CIF reader not filtering atoms by element

bug fix: structure command may not properly remove residues from structures (F.
Reichmann)
bug fix: FRAME n setting frame to n - 1. (F. Reichmann)
bug fix: unitcell {0 0 0}; in state leaves unit cell on
bug fix: modulation of anisotropic parameters broken
bug fix: Jana2006 reader does not accept filter "MODAVE"
bug fix: msCIF with filter "MODAXES=X" broken

JmolVersion="14.1.15_2014.05.04"

new feature: reset PRINT

-- clears the output buffer (scriptWait, scriptEcho, evaluateVar
bug fix: color property x does not pass script check, so not allowed in web
command box
bug fix: echo "@{xxx}" may fail
but fix: print @b fails for referred variable an array
bug fix: xxx.format("%8.-3p") does not work
bug fix: [array].format("%8.3p") does not work
bug fix: PDB Reader skips first ANISOU record
bug fix: SFTP not supported
bug fix: fix for measurements not updating with modulation x.x

new feature: replace()

-- no arguments means "clean whitespace to single space and trim"

new feature: replace(x, y, TRUE)

-- all occurrences of characters of x will be replaced with y.

new feature: mCIF reader

-- Bilbao Crystallographic Server format
-- magnetic extension to CIF reader

new feature: set vectorsCentered

-- centers vibration vector on atom
-- vector is never animated
-- useful for magnetic/spin properties

new feature: select xyz > 1.0

-- xyz, fxyz, fuxyz, uxyz, vxyz
-- uses length

JmolVersion="14.1.14"
JmolVersion="14.1.14_2014.04.28"
FEATURE CHANGE: Application Tools...Spectrum menu removed
-- Issue is that EPFL returns with a new 2D structure,
-- and Jmol would have to determine from that an atom selection map.
-- we are doing this with JSmol, but not yet with the application.
-- Bummer!

new feature: getProperty(x, SQL_query)

-- Full SQL for any Jmol associative array.
-- Result is an array if x is an array.
-- example:
x = [ 1,2,3,{ "testing":"here","val":33 } ]
y = getProperty(x, "SELECT val WHERE testing LIKE 'here'")
show y

[ 33 ]

z = x[4]
show z

z = { "testing":"here","val":33 }

y = getProperty(z, "SELECT val WHERE testing LIKE 'here'")

show y

33

new feature: LIKE operator extended to atom expressions

--IS case-sensitive (unlike "=")
--examples:
load =1crn
select group like "G*"
print "x" like "X" // FALSE

new feature: "like" operator, strings only:

a LIKE "x" a equals x
a LIKE "*x" a ends with x
a LIKE "x*" a starts with x
a LIKE "*x*" a contains x

new feature: rich SQL logic in GETPROPERTY, getProperty(), and

within(dssr,"xxxx.yyy..."):
-- syntax: [SELECT keys WHERE expression]
-- keys indicating only one key, such as "nt1", return just the value
-- keys may be a LIKE wildcard such as "nt*" or "*nt" or "*nt*" (but are NOT case
sensitive)
also return just the value(s)
-- keys * or */* means "return all values as an associative array"
-- keys */nt1,nt2 means "return a new associative array including only keys nt1
and nt2"
-- keys */nt* means "return a new associative array including all keys starting
with nt"
-- if drilling to this associative array from a list, * or */... returns an array
of key/value pairs
-- expression may be any standard Jmol expression that does not involve actual
Jmol variables
(instead, the variable names should all be the keys, and their values will be
that given in the key:value pair)
-- example:
 load files "=1ehz/dssr"
x = getProperty("auxiliaryInfo.models.1.dssr.basepairs");
print getProperty(x,"[SELECT nt* WHERE bp='C-G']")
print getProperty(x, "[SELECT */nt* WHERE Saenger LIKE '19*']")
-- keys may be "dotted" -- modelProperties.FreqValue -- but in this case
the dotted key (FreqValue here) must be exact case.
"modelProperties.freqvalue" would not work.
-- example:
load C6H6.smol
x = getProperty("modelInfo.models[select _ipt where
modelProperties.PATH='Frequencies' and modelProperties.FreqValue > 3000]")
select modelIndex = x // 6 models selected

new feature: JANA2006 reader adds M40 molecular group support

-- no TLS modulation
-- no local axes (third header line of pos# record)

new feature: calculate structure dssr

-- fetches http://x3dna.bio.columbia.edu/dssr/?POST?opts=--hl%20--more&model=[pdb
data]
-- builds auxiliaryInfo.models.n.dssr
-- displays summary report
-- complements calculate structure dssp, except it is done by the x3dna server at
Columbia, not Jmol

new feature: (application only) -a --autoAnimationDelay

-- delay time in seconds for press-and-hold operation of
toolbar animation buttons (default 0.2; set to 0 to disable)

new feature: calculate hbonds structure

-- now includes DSSR-calculated bonds for nucleic acids

new feature: select leadAtom(s)

-- selects *.CA, *.P and terminal O in nucleotides

new feature: set backboneSteps TRUE

-- draws base pair steps between dssr-identified base pairs

TO HERE

TRANSCRIPTION/DNA 06-MAR-92 1D66

DNA RECOGNITION BY GAL4: STRUCTURE OF A PROTEIN/DNA COMPLEX
found biomolecule 1: D, E, A, B

DSSR: a software program for Defining the Secondary

Structures of RNA from three-dimensional coordinates
v1.0.6-2014apr04, Xiang-Jun Lu ([email protected])
List of 19 base pairs
List of 1 helix
List of 4 stems
List of 1 coaxial stack
List of 3 internal loops

new feature: load =1msy/dssr

-- very simple RCSB/DSSR connection
-- loads both files:
FileManager opening 1 http://www.rcsb.org/pdb/files/1msy.pdb.gz
FileManager opening 1 http://x3dna.bio.columbia.edu/dssr?id=1msy
 load =1msy/dssr
set backboneSteps
backbone -0.2
select within(dssr,"helices")
color blue
select within(dssr,"stems")
color red
select within (dssr,"singleStranded")
color white
select within (dssr,"multiplets")
color green
select within (dssr,"isolatedPairs") // was "lonePairs"
color orange
select leadatom
spacefill 1.5
label %[group1]
font label 24 bold
set labeloffset 0 0
color label grey

new feature: select within(dssr,"subset")

-- subsets include
aMinorMotifs
basePairs
bulges
coaxialStacks
hairpinLoops
helices
internalLoops
junctions
kinkTurns
kissingLoops
lonePairs
multiplets
riboseZippers
singleStranded
stems
summary
-- optionally followed by ".n" where n is a number starting with 1
-- optionally followed by ".linkedBy" for loops, bulges, and junctions
-- optionally followed by ".res1" or ".res2"
-- can accommodate SQL
-- results are cached for individual models
-- example:

select within(dssr,"multiplets")
select within(dssr,"bulges.3")
select within(dssr,"bulges.3.linkedBy")
select within(dssr,"basePairs[SELECT res* WHERE twist > 1]")

new feature: select x = [array or array variable]

-- implied OR
-- operators other than equals use implied AND

new feature: DSSR server

-- load files "=1d66" + "=dssr/1d66"

DSSR: a software program for Defining the Secondary

 Structures of RNA from three-dimensional coordinates
v1.0.6-2014apr04, Xiang-Jun Lu ([email protected])

-- uses new "concatenate" notation to combine data from two sources

-- after loading, try

print getProperty("auxiliaryInfo.models.1.dssr")

new feature: array.keys.all

-- drills down in sequential or associative arrays
-- gives all keys as well as number of array elements:

load files "=1d66" + "=dssr/1d66"

x=getProperty("auxiliaryInfo.models.1.dssr")
print x.keys.all

basePairs
basePairs.19.DSSR
basePairs.19.LW
basePairs.19.Saenger
basePairs.19.bp
basePairs.19.id
basePairs.19.info
basePairs.19.name
basePairs.19.nt1
basePairs.19.nt2
coaxialStacks
coaxialStacks.1.helix
coaxialStacks.1.nts
coaxialStacks.1.nts.4.5.DSSR
coaxialStacks.1.nts.4.5.LW
coaxialStacks.1.nts.4.5.Saenger
coaxialStacks.1.nts.4.5.bp
coaxialStacks.1.nts.4.5.id
coaxialStacks.1.nts.4.5.info
coaxialStacks.1.nts.4.5.name
coaxialStacks.1.nts.4.5.nt1
coaxialStacks.1.nts.4.5.nt2
coaxialStacks.1.stemCount
helices
helices.1.basePairs
helices.1.basePairs.19.DSSR
helices.1.basePairs.19.LW
helices.1.basePairs.19.Saenger
helices.1.basePairs.19.bp
helices.1.basePairs.19.id
helices.1.basePairs.19.info
helices.1.basePairs.19.name
helices.1.basePairs.19.nt1
helices.1.basePairs.19.nt2
helices.1.info
internalLoops
internalLoops.3.count
internalLoops.3.dssrType
internalLoops.3.id
internalLoops.3.linkedBy
internalLoops.3.nts
internalLoops.3.nts.3.count
internalLoops.3.nts.3.nt
internalLoops.3.nts.3.seq
stems
stems.4.basePairs
stems.4.basePairs.5.DSSR
stems.4.basePairs.5.LW
stems.4.basePairs.5.Saenger
stems.4.basePairs.5.bp
stems.4.basePairs.5.id
stems.4.basePairs.5.info
stems.4.basePairs.5.name
stems.4.basePairs.5.nt1
stems.4.basePairs.5.nt2
stems.4.info

new feature: array.join()

-- creates a flat array from an array of arrays:
-- example:
$x = [1,2,[3,4,5],[6,[7,8,9]]].join()
$show x
x = [ 1,2,3,4,5,6,7,8,9 ]

new feature: DSSR output reading

-- Defining the (Secondary) Structures of RNA
-- see http://forum.x3dna.org/rna-structures/dssr-software-for-defining-the-
%28secondary%29-structures-of-rna/
-- brain-child of Xiang-Jun Lu ([email protected]; Columbia University)
-- use system command x3d-dssr.exe --input=xxxx.pdb > xxxx.out
-- then in Jmol:
load files "xxxx.pdb" + "xxxx.out"
-- all DSSR information will be in auxiliaryInfo.models.dssr with the following
keys:

aMinorMotifs
basePairs
bulges
coaxialStacks
hairpinLoops
helices
internalLoops
junctions
kinkTurns
kissingLoops
lonePairs
multiplets
riboseZippers
singleStrandedSegments
stems

-- all entries are lists.

-- most of these list entries have "nt" entries, and those
are nucleotide residue identifiers, so Jmol's
getProperty() "drill-down" capabilities allow for:

x = getProperty("auxiliaryInfo.models.1.dssr.basepairs.nt")
select @{x}
bug fix: x=3;select atomno=x can fail (E. Martz)
bug fix: JSmol deferred (image-covered) applet can produce unwanted multiple
canvases (J. Gutow)

bug fix: print "x" = "X" returns false; should be TRUE (broken in 14.0/1.10)
bug fix: script error in JavaScript xxx.spt stops all subsequent script processing
(P. Bays)
bug fix: color property_x fails (broken in jmol-14.1.14_2014.04.16) (P. Bays)
bug fix: halos ON fails for small vdw radii (A. Herraez)
bug fix: CIF reader with bsModels fails
-- example:
load maleic.cif [3 5 7]
bug fix: reading concatenated files from PNGJ with model selected
bug fix: reading gzip files from PNGJ fails when concatenated
bug fix: group1 codes for nonstandard residues not read from mmCIF
(_struct_ref_seq_dif.db_mon_id) or PDB (SEQADV)
bug fix: select group="ALA" fails due to select group ..... option
bug fix: getProperty("auxiliaryInfo") fails for JavaScript
bug fix: Gaussian FCHK file reader fails when no SP coefficients
bug fix: set defaultVDW not working (A. Herraez)
bug fix: color isosurface range broken (Lucy Cusinato)
bug fix: script compiler error: x.x*x.x requiring space: x.x * x.x (Alexander Rose)
bug fix: lost H atoms of PDB-designated water (E. Martz)
bug fix: mouse rotation can cause loss of model (E. Martz)
bug fix: Jana2006 reader not reading groups correctly
bug fix: functions called in script defined by script called by this script
must be lower case. (A. Rose)
bug fix: clickable atoms may not be considered visible for hover
bug fix: select color=red should be color="red" to allow
for variable after "color="

code: upgrade of Apache Commons CLI (Command Line Interface) to 1.2 from 1.0

code: T4 generalized as extending T3, allowing 4D mesh reading.

code: implementation of Andrew Hanson's 3D Ball Roll mouse algorithm
-- no significant practical improvement, but nicer mathematics
-- a bit more involved, but this is once per mouse move. Doesn't matter.

JmolVersion="14.1.13"

new feature: load files "xxx" + "yyy"

-- concatenates yyy onto xxx as a single string of file data

new feature: Gaussian fchk file reader

new feature: var x,y,z;

-- commas optional
-- similar to JavaScript
-- initializes the variable to ""

JmolVersion="14.1.13_2014.04.03c"

bug fix: LOAD command cannot force XML types

-- load xmlvasp::vasprun.xml
-- load vasp::vasprun.xml
-- option without "xml" required only for Odyssey, as there are both Odyssey
and XmlOdyssey
bug fix: application file open fails when preview is unchecked in Edit|Properties
bug fix: vectors using vibration scale, not vector scale
bug fix: vector 0.01 misread as if integer "20" (pixel width)
bug fix: Gaussian fchk+freq needs to propagate bonding as well to modes
bug fix: JDX reading of older Chime-related ##PEAKASSIGNMENTS records

bug fix: polyhedra display improperly when some vertex atoms are hidden (Nick
Greeves)

code: Huge refactoring for JavaScript and judicious post-Google Closure Compiler
editing serves to reduce code size by 5% -- to 1.38 MB for core.z.js
partially due to additional directory changes in JavaScript and
partially due to removing unnecessary final static variable defs.
(These are just constants that are never referred to.)

JmolVersion="14.1.13_2014.04.02"

code: JavaScript additional global reduction

new feature: load files "xxx" + "yyy"
-- concatenates yyy onto xxx as a single string of file data

JmolVersion="14.1.13_2014.04.01d"

bug fix: JmolAppletSigned0.jar missing export classes (POV-Ray, VRML, for example)
bug fix: Mac Spartan spardir reading
-- for web, use zipped up version of spardir

new feature: Gaussian fchk file reader

bug fix: A=[]; A[3] = 5 not working

new feature: var x,y,z;

-- commas optional
-- similar to JavaScript
-- initializes the variable to ""

bug fix: var x not isolated to script context

bug fix: ellipsoid command broken

JmolVersion="14.1.12"
JmolVersion="14.1.12_2014.03.30"

changes since 14.1.11:

new feature: JSpecView getSolutionColor fill/all/none/false

-- any combination of these four flags
-- fill: fill area under a VIS spectrum with color
-- none: remove fill
-- all: do this for all spectra, not just the selected spectrum
-- false: use interpolation method rather than curve fitting
(see jspecview.common.Visible.java for details)

new feature: JSpecView PEAK command -- adds PEAK GC/MS "#1"

-- #1 here indicates "MS for first GC peak"

summary: We now have general ZIP and image file (including PDF) creation in
JavaScript independent of Jmol itself.
new feature; byteArray type
-- from format("byteArray", x) where
x is an integer array, or
x is a string starting with ";base64,"
x is any other variable (converted to byte list of string equiv.
-- from binary associative arrays

new feature: binary associative arrays

-- Any array containing "$_BINARY_$" as a key.
-- Values may contain raw byte array data, but need not.
-- Can be expanded or changed, just like any associative array.
-- Seen in string form when in a string context.
-- .type of elements will report "byteArray"

new feature: x = write("PNGJ")

-- Creates a binary associative array equivalent to writing a PNGJ file
-- Contains keys "_IMAGE_", "JmolManifest.txt", "state.spt"
and all associated files.

new feature: write VAR x "filename"

or write @x "filename"
-- Where x is a byteArray or a (possibly binary) associative array.
-- When x is a byteArray, writes binary data to a file.
-- When x is an associative array, creates a ZIP file
(or PNGJ file, if _IMAGE_ is present and is PNG format),
automatically converting strings starting with ";base64," to
byte arrays in the ZIP file. To do the same with x a binary
array, just use @{array(x)} instead of @x.

new feature: x = load("myfile",true)

-- Creates a binary associative array variable x that contains the contents of
the file.
-- data are stored as byte arrays.
-- If the file is a standard file, the key "_DATA_" will hold the file data.
-- If the file is a PNGJ file, the key "_IMAGE_" will hold the image data,
and additional files are keyed by file name.
-- If the file is a zip file, the files are keyed by file name.
-- Note that x = load("myfile") without "true" loads the contents of
the file into x and, if the file is a PNGJ or ZIP file, just loads
the list of files in the collection, not the actual data.

new feature: filter "ATOM" opposite of filter "HETATM"

new feature: load ASYNC ....

new feature: script ASYNC ....
-- load and script ASYNC start a new asynchronous thread to load the file
and then continue after that.
-- JSmol/HTML5 only; others ignore

new feature: Mol3D reader

-- using load "MOL3D::xxx.mol" one can force only 3D mol files to be read
-- 2D mol files will throw an error.

new feature: show CHEMICAL STDINCHIKEY

new feature: show CHEMICAL STDINCHI

new feature: load ":inchikey:xxxxx"

-- requires STANDARD InChIKey (as from {*}.find("chemical", "stdinchikey")
new feature: x = {*}.find("chemical",type)
-- type is "smiles", "inchi", "stdinchi", "inchikey", "stdinchikey"
-- uses NCI/CADD CIR
-- Note that unlike SHOW CHEMICAL, "InChIKey=" and "InChI=" are dropped
-- Note that unlike SHOW CHEMICAL, trailing new line char is removed

new feature: x = smilesString.find("chemical",type)

-- type is "smiles", "inchi", "stdinchi", "inchikey", "stdinchikey"
-- allows going directly from SMILES to other quantities
-- uses NCI/CADD CIR
-- Note that unlike SHOW CHEMICAL, "InChIKey=" and "InChI=" are dropped
-- Note that unlike SHOW CHEMICAL, trailing new line char is removed

bug fix: NWChem reader broken

bug fix: JSpecView GC/MS issues
bug fix: JSmol callbacks should refer to "jmolApplet0" not "jmolApplet0_object"
bug fix: set cameraDepth not working
-- note that loading of PyMOL files affects this setting, which
is reset only using the INITIALIZE command
bug fix: getProperty() function does not recognize a list as a variable and returns
it as a string
bug fix: Dsn6Reader.java misnamed, causing EDS map file load error
in JavaScript only. (I did not know that was even possible!)
bug fix: java.io.dataStreamReader.readShort() does not take into
account JavaScript equivalence of short and int, causing
"-1" to be read as 65535.
bug fix: minimum modulationScale set to 1; should be 0.1.
bug fix: translucent echo backgrounds broken
bug fix: filter "HETATM" does not work
bug fix: write XYZ broken by changes to the way arrays
are shown with the PRINT command
bug fix: x = adfjladj(3) crashes Jmol
bug fix: x[0] = "tst" "here" "now" should cause script exception
bug fix: isosurface MOLECULAR delivers wrong surface
bug fix: spacefill ionic not working
bug fix: set cameraDepth disabled
bug fix: some translations not being carried out.
bug fix: msCIF reader not accepting normalized commensurate Fourier vectors
bug fix: JSmol/HTML MSIE local installation AJAX working again (still no binary
files)

code: variable compression issues in Jmol and JSV

code: org.jmol.io and org.jmol.io2 consolidated
code: select water hard-coded for speed (2 x faster)
code: careful attention to loading of biomolecules results in 160K core bio load
savings
code: JavaScript core load reduced by 2% (30KB) by changing high-frequency global
name "viewer" to "vwr"
code: refactoring of image writing code to javajs.img for general use
code: refactoring of zip code into javajs.util for general use
code: refactoring of minimization code saves 10KB
code: isosurface MOLECULAR speed-up by a factor of 10.
-- better handling of constants during iteration
-- better identification of unnecessary edges and faces

JmolVersion="14.1.12_2014.03.27b"

bug fix: NWChem reader broken

new feature: JSpecView PEAK command -- adds PEAK GC/MS "#1"
-- #1 here indicates "MS for first GC peak"

bug fix: JSpecView GC/MS issues

bug fix: JSmol callbacks should refer to "jmolApplet0" not "jmolApplet0_object"
bug fix: set cameraDepth not working
-- note that loading of PyMOL files affects this setting, which
is reset only using the INITIALIZE command

code: variable compression issues in Jmol and JSV

JmolVersion="14.1.12_2014.03.21"

bug fix: getProperty() function does not recognize a list as a variable and returns
it as a string

code: org.jmol.io and org.jmol.io2 consolidated

code: select water hard-coded for speed (2 x faster)
code: careful attention to loading of biomolecules results in 160K core bio load
savings
code: JavaScript core load reduced by 2% (30KB) by changing high-frequency global
name "viewer" to "vwr"
code: refactoring of image writing code to javajs.img for general use
code: refactoring of zip code into javajs.util for general use
code: refactoring of minimization code saves 10KB

summary: We now have general ZIP and image file (including PDF) creation in
JavaScript independent of Jmol itself.

JmolVersion="14.1.12_2014.03.19"

new feature: x= format("JSON", data)

-- simple way to generate JSON code.

new feature: x = format("base64", data)

-- creates base64-encoding of the data
-- prepends the string with ";base64,"

new feature; binary byte array

-- from array(s) where s starts with ";base64,"
-- from binary associative arrays

new feature: binary associative arrays

-- Any array containing "$_BINARY_$" as a key.
-- Values may contain raw byte array data, but need not.
-- Can be expanded or changed, just like any associative array.
-- Seen in string form when in a string context.
-- .type of elements will report "byteArray"

new feature: x = write("PNGJ")

-- Creates a binary associative array equivalent to writing a PNGJ file
-- Contains keys "_IMAGE_", "JmolManifest.txt", "state.spt"
and all associated files.

new feature: write VAR x "filename"

or write @x "filename"
-- Where x is a byteArray or a (possibly binary) associative array.
 -- When x is a byteArray, writes binary data to a file.
-- When x is an associative array, creates a ZIP file
(or PNGJ file, if _IMAGE_ is present and is PNG format),
automatically converting strings starting with ";base64," to
byte arrays in the ZIP file. To do the same with x a binary
array, just use @{array(x)} instead of @x.

new feature: x = load("myfile",true)

-- Creates a binary associative array variable x that contains the contents of
the file file.
-- data are stored as raw bytes.
-- If the file is a standard file, the key "_DATA_" will hold the file data.
-- If the file is a PNGJ file, the key "_IMAGE_" will hold the image data,
and additional files are keyed by file name.
-- If the file is a zip file, the files are keyed by file name.
-- Note that x = load("myfile") without "true" loads the contents of
the file into x and, if the file is a PNGJ or ZIP file, just loads
the list of files in the collection, not the actual data.

JmolVersion="14.1.12_2014.03.18"

bug fix: Dsn6Reader.java misnamed, causing EDS map file load error
in JavaScript only. (I did not know that was even possible!)
bug fix: java.io.dataStreamReader.readShort() does not take into
account JavaScript equivalence of short and int, causing
"-1" to be read as 65535.

JmolVersion="14.1.12_2014.03.17"

bug fix: minimum modulationScale set to 1; should be 0.1.

new feature: filter "ATOM" opposite of filter "HETATM"

bug fix: translucent echo backgrounds broken

bug fix: filter "HETATM" does not work
bug fix: write XYZ broken by changes to the way arrays
are shown with the PRINT command
bug fix: x = adfjladj(3) crashes Jmol
bug fix: x[0] = "tst" "here" "now" should cause script exception

JmolVersion="14.1.12_2014.03.16"

code: isosurface MOLECULAR speed-up by a factor of 10.

-- better handling of constants during iteration
-- better identification of unnecessary edges and faces

bug fix: isosurface MOLECULAR delivers wrong surface

JmolVersion="14.1.12_2014.03.13"

bug fix: spacefill ionic not working

bug fix: set cameraDepth disabled

JmolVersion="14.1.12_2014.03.10"

bug fix: some translations not being carried out.

new feature: load ASYNC ....
new feature: script ASYNC ....
-- load and script ASYNC start a new asynchronous thread to load the file
and then continue after that.
-- JSmol/HTML5 only; others ignore

bug fix: msCIF reader not accepting normalized commensurate Fourier vectors

bug fix: JSmol/HTML MSIE local installation AJAX working again (still no binary
files)

new feature: Mol3D reader

new feature: show CHEMICAL STDINCHIKEY

new feature: show CHEMICAL STDINCHI

new feature: load ":inchikey:xxxxx"

-- requires STANDARD InChIKey (as from {*}.find("chemical", "stdinchikey")

new feature: x = {*}.find("chemical",type)

-- type is "smiles", "inchi", "stdinchi", "inchikey", "stdinchikey"
-- uses NCI/CADD CIR
-- Note that unlike SHOW CHEMICAL, "InChIKey=" and "InChI=" are dropped
-- Note that unlike SHOW CHEMICAL, trailing new line char is removed

new feature: x = smilesString.find("chemical",type)

-- type is "smiles", "inchi", "stdinchi", "inchikey", "stdinchikey"
-- allows going directly from SMILES to other quantities
-- uses NCI/CADD CIR
-- Note that unlike SHOW CHEMICAL, "InChIKey=" and "InChI=" are dropped
-- Note that unlike SHOW CHEMICAL, trailing new line char is removed

JmolVersion="14.1.11"
JmolVersion="14.1.11_2014.03.08"

FEATURE CHANGE: associative array .count, .length, .lines removed

-- specifically for associative arrays, nothing more
-- these were unnecessary equivalents of .size
-- change will not be incorporated into Jmol 14.0

new feature: JSpecView readers for ACD/Labs annotated MS, IR, Raman, and UV/VIS
-- displays fragments for MS (highlights atoms)
-- highlights atoms involved in an IR/Raman stretch
-- UV/VIS and Raman untested

new feature: JSpecView and Jmol read ACD/Labs assigned spectra block JDX files.
-- 2D MOL files with missing hydrogens on hetero atoms.
-- fully synced
-- drag-drop enabled

new feature: associative array standard "dot" notation

-- a.test = 33
-- print a.test
-- caveat: cannot do this with a.keys, a.size, or a.type
-- not implemented in Jmol 14.0 because of the feature change

new feature: associative array alternative ".." syntax

-- same as JavaScript and Java, but ".." instead of "."
 -- for example:
a["test"] == a..test

new feature: .covalentRadius added as more appropriate alias for .covalent

new feature: .bondingRadius added as more appropriate alias for .ionic

new feature: set bondingVersion

-- 0: Jmol default, from OpenBabel 1.100.1
-- uses a mix of covalent and ionic radii for autobonding

-- 1: Pyykko and Atsumi, 2009

-- changes the distance criteria for autobonding to be specifically covalent

-- saved in state only for file loading; should be unchanged after state loading.

new feature: color(color1, color2, n, asHSL)

-- returns a color scheme as a string
-- colors can be of any nature -- string or point, name or rgb
-- n colors; simple interpolation from color1 to color2
-- asHSL must be TRUE or FALSE;
-- when TRUE, uses hue/saturation/luminance instead of rgb gradient

-- example:

$ print color("white", "red", 5, false)

[xffffff][xffbfbf][xff7f7f][xff3f3f][xff0000]

$ print color("red", "blue", 5, true)

[xff0000][xffff00][x00ff00][x00ffff][x0000ff]

$ set propertyColorScheme color("yellow","black",50,true)

$ color property temperature

new feature: added simpler associative array notation: [key:value,...]

-- no quotes required
-- supplements {"key":value,...} where quotes are still required
due to conflict with atom set chain descriptors such as {a:b}.

new feature: catchable THROW

-- as in Java or JavaScript, allows a way of jumping

out of a process.

-- outside of try/catch gives the expected error report:

$ print "testing"
$ throw "testing here"
$ print "we will never see this"

testing
script ERROR: testing here
----
throw >> "testing here" <<
 -- passes a string as the variable thrown_value

$ print thrown_value

testing here

-- can be trapped with try/catch:

try{
print "testing"
throw "testing here"
print "continuing"
} catch(e) {
print "thrown_value=" + thrown_value;
}

results in:

testing
thrown_value=testing here

new feature: asynchronous resumable processes

-- THROW CONTEXT contextName

-- throws a catchable error, but in the process of doing so,

creates a script context that allows RESUMING
at the point of the throw, unlike anything in JavaScript
or Java (or perhaps like a debug mode).

-- if within a try/catch phrase, is handled by catch.

in which case the error message is simply the context name.

-- if not within a try/catch phrase just reports

to resume, enter: &contextName

-- essentially provides a callback into the running

script, so you could, for example, put a running script
on hold while you load a file, check variables, etc.,
then continue.

-- can be resumed using RESUME CONTEXT or just & followed

by the name of the context:

&test

resume context &test

-- replaces PAUSE/RESUME, now deprecated.

-- The current context returns to the highest level, however

the variables in the context that was thrown are
accessible as though the context variable was an
associative array. So, for example, if we have

function f(a, b, c) {
var x = 5
throw context testing
 print "x=" + x
}

f(1,2,3)
print "done"

The context will be saved as the variable "testing", and

we can then test all the variables in that saved context,
(and change them before continuing):

print testing["x"]

testing["x"]++

print testing

_path : [script] >> function f

_retval : 0

a : 2
b : 2
c : 3
x : 6

-- contexts can be restored using

&contextName

In the above case, we would get the report:

x=6
done

new feature: SAVE CONTEXT contextName

-- similar to THROW, but does not stop processing.
So in the above example, if we change THROW to SAVE,
the processing continues, but after it has completed,
we can change context variables and run it again.

new feature: show SAVED

-- same as show SAVE

new feature: delete $SAVED savedName

delete $SAVED Context_xxxx

-- $ is important; case is not.

-- allows selective deletion of saved objects
-- Contexts always start with "Context_" but the subname
"xxxx" in this case will work as well.

new feature: RESUME with arguments is synonymous with RESTORE

new feature: Better idea for THROW:

throw "this is an error"
throw x
-- that is, throw is like PRINT, not LABEL
bug fix: applet language localization skipping translations containing \"
bug fix: application language localization does not include defs defined for
JmolApplet
bug fix: JSpecView/JSME connection with simulated and ACD/Labs annotated spectra
bug fix: JSpecView loading simulation now compatible with synced applets
bug fix: drag/drop not working for JSV applet
bug fix: solid-state NMR calc (Magres) should not apply "nearest-atom-only"
algorithm for measure ALL in dipolar coupling measurements
bug fix: state contains: zap;load /*data*/ data "append inline"
bug fix: zoomto without time goes over 2 seconds, not 1 second
bug fix: print "id" + "x" fails (back to 13.2 at least)
bug fix: animFrameCallback not reporting for each morph
bug fix: inline-if fails if not at end of statement
-- Bug goes back to at least 11.8
bug fix: Jmol math fix for new . notation.
-- needs testing
-- examples:

-- note that .. notation works with numbers

and in all expressions

b = [1 2 3 [ 1 2 [1 2 [1 [testing:"here"] 3]]]]
print b..4..3..1
b..2 = 34

b..2..1 = 33
print b..2..1

-- alternative single dot notation also on both sides

-- associative arrays only
-- no numbers here

b = [testing:"here"]
b.testing= 33
print b.testing

-- note that sequential brackets for arrays

work only on the left side of an assignment

b = [ [2] 10 11 ]
b[1][2]= 33
#NOT print b[1][2] (that's a range)

b = [1 2 3 [ 1 2 [1 2 [1 [testing:"here"] 3]]]]
b[4][3][3][2].more = "yes"
#NOT print b[4][3] (that's a range)

-- extends to matrices

b = quaternion()%"matrix"
b[1] = [1 2 3]
b[-1] = [1 2 3]
b[2][3] = 2

-- extends to string

b = "testing"
b[1] = "T"
 b[1][3] = "T"
b["t"] = "T"

-- extends to points

p = {3 3 3}
p.x = 10
p.y = 5
p.z = 3

-- extends to bitsets
-- single dots only, not a["color"] or a..color

a = {*}
a.color = "red"
a.property_x = {*}.temperature.all

bug fix: state reading broken in most recent version at chemapps

bug fix: ++/-- compatibility with no-comma arrays
bug fix: print ++b["test"] fails
bug fix: ++b["test"] fails
bug fix: a[6][8] = "q" not working correctly when a is a string
bug fix: {*}.covalent is misleading in that it is a mix of covalent and ionic
bonding
distances. As such, I have replaced it with data at the Blue Obelisk Data
Repository
which are from

Pyykk�, P. and Atsumi, M. (2009),

Molecular Single-Bond Covalent Radii for Elements 1\u2013118.
Chem. Eur. J., 15: 186\u2013197. doi: 10.1002/chem.200800987

bug fix: try { ... throw ...} catch {....} continues through catch when resumed.
bug fix: anonymous context { ..... } not closed
bug fix: JSON of 4x4 matrix (M4) fails
bug fix: modelkitmode broken for Java in 14.1.10

code: unused obrador package removed from application

code: JavaScript org.jmol.modelset->JM, org.jmol.modelsetbio->JMB
code: org.jmol.util.Quaternion moved to javajs.util.Quat
code: Refactoring of script.ScriptEvaluator to make it more manageable:

* ScriptEval -- entry point and script command code

*
* extends ScriptExpr -- expression parsing
*
* extends ScriptParam -- parameter parsing
*
* extends ScriptError -- error handling
*
* scriptext.CmdExt -- optionally loaded, less-used commands
* scriptext.MathExt -- optionally loaded, less-used functions
* scriptext.SmilesExt -- optionally loaded methods for cmds and math

code: faster CONNECT [{...}] process for specified bonds

JmolVersion="14.1.10"
JmolVersion="14.1.10_2014.02.20"
new feature: THROW command
-- accepts unquoted string or @x simple variable substitution
-- examples:
throw this is an error
or
x = "this is an error"
throw @x
resulting in:
this is an error
----line 3 command 3 of try:
throw >> "this is an error" <<
----line 10 command 1 of t.spt:
end
----
script "t.spt"

JmolVersion="14.1.10_2014.02.19"

bug fix: color atoms formalcharge not saved in state

bug fix: averageAtomPosition never updated.
bug fix: load of model with one atom does not set center to that atom
bug fix: ==/!= comparison not appropriate for arrays or strings
-- string/string comparison should be case sensitive, but wasn't
-- (you can use x %9999 == y %9999 to force no-case comparison)
-- array/array comparison should be element by element and exact
-- assoc.array/assoc.array should be key/value by key/value and exact
-- int/decimal comparison should be simply numerical, always
-- decimal/decimal comparison should be able to be done without the < 1e-6 cutoff
-- you can now use [x] == [y] for exact numerical comparison
-- string/int and string/decimal comparison should also only be outside of arrays
-- all approximations for type1/type2 should be only outside the context of arrays

bug fix: array/string assignment broken in 14.1.9

-- a[2] = ...
-- a["testing"] = ...

bug fix; HTML5 popup frank mini-menu not implemented

bug fix: HTML5 popup menu checkboxes not turning off
bug fix: zap <model Number> or zap {atom expression} broken
-- does not affect ZAP command without parameters

JmolVersion="14.1.9"
JmolVersion="14.1.9_2014.02.18"

bug fix: recently released 14.0.8 introduced a math bug that caused
y = "test" + x.f() to be evaluated as ("test" + x).f()
bug fix: long-time multiple unary minus bug (at least 6 years!)
that print 3 +(- -3) evaluates to 0, not 6.

new feature: WRITE "filename" AS type

-- allows setting type at end of WRITE command using AS
-- for example:

write "t.png" as PNGJ

-- meant only for very simple production; no additional parameters.

 -- all parameterized cases must use standard notation
write PNGJ 300 300 "t.png"

JmolVersion="14.1.8_2014.02.17"

bug fix: JSpecView issues with navigating through spectra

bug fix: PyMOL reader multiple bond view
bug fix: popup menu fixes
bug fix: bond/draw/isosurface picking broken
bug fix: [1 -5 6 -2] gives [1 (-5+6-2)] instead of [1 -5 6 -2]

bug fix: set defaultLoadScript "{0 0 0}" actually sets that to {1 1 1}

-- goes way way back to early Jmol math where there were no point-type variables
bug fix: PyMOL reader update for Version 1700 lacking setting 83.
bug fix: -m option not working with Jmol.jar

bug fix: PNGJ files within ZIP collections not being read.
-- full PNGJ models can be extracted from MS Word .docx files.
-- for example:
show file "t.docx"
[Content_Types].xml
_rels/.rels
word/_rels/document.xml.rels
word/document.xml
word/media/image1.png
word/theme/theme1.xml
word/settings.xml
word/webSettings.xml
docProps/core.xml
word/styles.xml
word/fontTable.xml
docProps/app.xml
load t.docx|word/media/image1.png

new feature: JSmol Info.z, Info.zIndexBase

bug fix: tensor("efg", "value") should return sparce array, not dense for missing
tensors
bug fix: JSmol now allows writing POVRAY, MAYA, IDTF, VRML, etc.
both from Java and from HTML5
code: reworking of export classes
bug fix: label @{math expression...} not working
bug fix: interpretation of x and @x in select commands and {...} phrases
-- Variable substitution has been unintuitive and inconsistent.
For instance:

x = "C or T"

select @x -- works fine

print {@x} -- fails

The problem is the use of @ to reference the variable NAMED BY another

variable within a math expression (print context) but not a select context.
For instance:

y = 3
x = "y"
print x --> "y"
print @x --> 3
 Such referencing is important for math expressions, but the
extension of this to atom expressions is not necessary and
not generally useful.
-- The current situation is as follows:

x = "A or T"
select @x --> all A and T groups
print {@x} --> nothing (because @x is "the contents of the variable 'A or
T'")

-- This fix simplifies the situation by not allowing variable-variable

referencing within atom expressions bounded by braces, just like
within implicit atom expression commands (select, display, hide, delete,
etc.).
-- The result is much more consistent. The following do exactly what
you think they would do:

x = "A or T"
select @x
print {@x}

-- The current way of doing this, by defining a temporary atom

expression using the DEFINE (or @) command still works:

x = "A or T"
@y @x
select y same as select @x

-- Note that the difference between "select x" and "select @x"
may be significant:

ala = "cys"

select ala --> selects all alanines

select @ala --> selects all cysteines

code: way more efficient for loop -- loop overhead decreased by > 80%
bug fix: for(i in ...) does not exit when i is assigned a value, as per
documentation
bug fix: for(x in ...) command broken and also quite inefficient.

JmolVersion="14.1.8_dev_2014.02.06"

new feature: set cartoonRibose

-- draws in ribose rings, with facets showing puckering
-- connects via C4'-C5'-O5'-P explicitly
-- shows C3'-O3' for reference.
-- disables cartoonBaseEdges (Leontis-Westhof Edges)
-- disabled by SET cartoonBaseEdges ON
-- suggested by Rick Spinney, Ohio State

new feature: anim frame [a,b,c,d] works with negative numbers to indicate ranges:
-- anim frame [1, -5, 10, -6] --> [1,2,3,4,5,10,9,8,7,6]
-- read as "1 through 5 and then 10 through 6"
new feature: Tinker file reader (and FoldingXYZ reader upgrade)
-- see http://dasher.wustl.edu/tinker/
-- Can use Tinker:: but this is only required if first line is JUST an atomCount
-- accommodates older Tinker format with n-1 atoms for atomCount
-- allows for trajectories and desired model number

new feature: (actually 13.1 but undocumented) animation frame [ 51 50 49 48 47 46

45 (etc) 27 1 2 3 4 5 6 7 (etc)....]

new feature: x = compare({atomset1}, {atomset2}, "MAP")

new feature: x = compare({atomset1}, {atomset2}, "MAP", "all")
new feature: x = compare({atomset1}, {atomset2}, "MAP", "best")
new feature: x = compare({atomset1}, {atomset2}, "MAP", "H")
new feature: x = compare({atomset1}, {atomset2}, "MAP", "allH")
new feature: x = compare({atomset1}, {atomset2}, "MAP", "bestH")
-- generates one or more correlation lists based on non-aromatic SMILES
-- optionally includes H atoms
-- optionally generates all possible atom mappings
-- returns int[][] = [ [a1 b1],[a2 b2],[a3 b3],... ]
where an and bn are integer atom indices
or list<int[][]> when "all" option is chosen.
-- the following will generate one atom correlation
map for two structures including hydrogen atoms:
load files "a.mol" "b.mol"
x = compare({1.1} {2.1} "MAP" "H")
(useful for 2D/3D model atom matching)
-- the following compares the model of caffeine from NCI to that from PubChem:
load $caffeine;load append :caffeine;frame *
select 2.1; label %[atomIndex]
compare {1.1} {2.1} SMILES rotate translate
x = compare({1.1}, {2.1}, "MAP" "bestH")
for (a in x) {a1 = a[1];a2=a[2];select atomindex=a1;label @a2}

new feature: compare {model1} {model2} SMILES

-- no need to give SMILES; Jmol can generate it from {model1}

new feature: x = {*}.find("SMILES", "H")

-- generates SMILES with explicit H atoms

bug fix: substructure() function using SMILES instead of SMARTS, so only full
structures;
bug fix: better error trapping and messages in SMILES-related methods
bug fix: make webexport discovery of path to Jmol.jar and jsmol.zip more robust.
bug fix: getProperty extractModel not honoring subset
bug fix: set pdbGetHeader TRUE does not capture REMARK3 REMARK290 REMARK350
bug fix: getProperty("JSON",....) should wrap value in {value:...}
bug fix: MO persistent translucency broken in 11.x
bug fix: show MENU write MENU load MENU all broken in 12.2
bug fix: {*}[n] should be empty if nAtoms <=n
bug fix: abinit reader was nonfunctional
bug fix: assign atom into into PDB file loses atom names
bug fix: y = ([3])[1][1] should be [3] not 3
bug fix: break n nonfunctional
bug fix: format() and label() functions limited to 4 arguments; should be unlimited

bug fix: errors in paths to js code in web export templates.

code: JSmol: applying atom mapping between mol2D and mol3D for viewSets
code: refactoring to enable SWING in JavaScript for all menus
code: methods from jcampdxReader extracted to org.jmol.jsv.JDXMOLParser
code: reader overhaul for setting atom coordinates in a consistent fashion

JmolVersion="14.1.7"

JmolVersion="14.1.7_dev_2014.01.20"

bug fix: 14.0.6 fatally bugged -- unitcell and echo rendering, getProperty

JmolVersion="14.1.6"

bug fix: translucent geosurface was turned off;

JmolVersion="14.1.6_dev_2014.01.19"

bug fix: Jmol2.js should have commented lines in Jmol.Info but does not
bug fix: JSpecView cannot close "Options...Show Header" panel in HTML5
bug fix: select visible not right after this sequence:

load $C\C=C\CC
select _C
wireframe off
spacefill off
display !_H
select visible // 5 (but nothing is showing)

bug fix: for (a in {displayed}) { a.property_x = 3 } construction fails

bug fix: FireFox browser in mode to open files in new tabs in the background
fails to load second applet of a page unless Jmol.__execDelay is more than
55 ms
and the user specifically right-clicks a link to open a page in a new tab.

bug fix: write ....?POST? fails

bug fix: getproperty broken in 14.1.6_dev_2014.01.15
bug fix: GETPROPERTY command and function can return SV.toString() rather than
property escaped value
bug fix: getProperty for certain arrays returns string "[object Array]"
bug fix: Jmol2.js not working when there is no jmolInitialize()
bug fix: _DirectDatabaseCalls not including NMR prediction site
bug fix: reading of *co*mmensurately modulated structures (e.g. Lilianite) working
bug fix: wrong name for coverimage in WebExport.

code: refactored matrix classes javajs.util.M34/M3/M4

code: JSpecView upgrade includes
-- operational applet from jnlp
-- append options from menus
-- file helper for local files using load ?
-- file helper for URL using load http://?
-- file helper for simulation using load $?
code: reader refactoring isolates symmetry aspects

update: images and instructions for WebExport

JmolVersion="14.1.5"
JmolVersion="14.1.5_dev_2014.01.09"

bug fix: LCAOCartoon translucency broken

bug fix: translucent backbone broken
bug fix: pqr,p2n readers broken
bug fix: isosurface map property xxx can fail if surface is a
fragment that (somehow) has a point not associated with
an underlying atom.

JmolVersion="14.1.4"
JmolVersion="14.1.4_dev_2014.01.05"

bug fix: PDB byChain, bySymop not supported.

TODO: Add BSPF for symmetry distance checking in AtomSetCollection to speed

special-position checking

new feature: {xxx}.distance.all({yyy}) returns float[][] of values

new feature: expanded unit cell ijk notation:

- 111 - 1000 --> center 5,5,5; range 0 to 9 or -5 to +4
- 1000000 - 1999999 --> center 50,50,50; range 0 to 99 or -50 to +49
- 1000000000 - 1999999999 --> center 500, 500, 500; range 0 to 999 or -500 to
+499

JmolVersion="14.1.3"
JmolVersion="14.1.3_dev_2013.12.29"

new feature: filter "MODCELL=x"

-- incommensurate composite readers Jana2006 and CIF
-- sets base cell to specified subsystem

new feature: MSCIF reader now allowing up to d=10; was d=6

new feature: escape pressed cancels pending measurement

new feature: {xxx}.getProperty("yyy")

-- only for FIRST atom
-- returns getProperty("atomInfo.yyy", {xxx})[1] (not xxx.yyy.all)

new feature: unitcell {atomset}

-- unit cell based on first atom of atom set.
-- canceled by any unitcell {none}
or other unitcell command other than on/off and width

new feature: altloc set for msCIF _atom_site_subsystem_code

-- sets % and also configuration
-- prevents covalent bonding between subsystems

new feature: select ON ; select OFF

-- same as selectionHalos ON/OFF
-- deprecates selectionHalos command

new feature: atomSet1.distance.min(atomSet2, TRUE)

new feature: atomSet1.distance.min(point, TRUE)
new feature: atomSet1.distance.max(atomSet2, TRUE)
new feature: atomSet1.distance.max(point, TRUE)
-- returns single closest/furthest atom in atomSet1 from point or atomSet2

bug fix: incommensurate composite structures not packed into unit cell properly
bug fix: incommensurate composite structures - wrong unit cell for d > 1
bug fix: if load "" fails, last file name is lost
bug fix: print a (operator) b not processing string parameter B consistently across
operators
bug fix: composite structures reading for JANA2006 M50/M40 files
bug fix: capture time slightly off; needs 50 ms addition. This may vary with
rendering speeds.
bug fix: CIF reader goes into molecular mode even if geom_bond block is all
"? ? ? ? ?"
bug fix: n-d incommensurate modulated composite structures (preliminary testing)
bug fix: getProperty atomInfo broken for modulated atoms
bug fix: x.distance.min(y) broken

code: generic javajs.util.Matrix class added based on Jama code for inversion using
L/U decomposition

JmolVersion="14.1.2"
JmolVersion="14.1.2_2013.12.13"

new feature: JavaScript: JSmol api Jmol.evaluateVar(applet, expression)

-- better than Jmol.evaluate because result is a JavaScript variable, not a
string.
-- DEPRECATING JSmol api Jmol.evaluate(applet, expression)

new feature: getProperty("JSON", ....)

-- returns JSON code for property
-- allows JavaScript: x = Jmol.getPropertyAsArray("variableInfo","some
expression")

new feature: getProperty variableInfo <expression>

-- allows retrieval of variables in Java or JSON format
-- evaluates expression
-- defaults to "all"

new feature: modulation adjustable by q and t, up to d=3

// modulation on/off (all atoms)
// moduation {atom set} on/off
// modulation int q-offset
// modulation x.x t-offset
// modulation {t1 t2 t3}
// modulation {q1 q2 q3} TRUE

new feature: pickedList -- ordered array of recently picked atoms

-- can be used the same as the PICKED variable,
but that is ordered sequentially, not temporally
-- twice clicking off structure clears the list
-- @{pickedList}[0] last-picked atom
-- @{pickedList}[-1] next-to-last-picked atom
-- @{pickedList}[-1][0] last two picked atoms

new feature: array.pop(), array.push()

-- similar to JavaScript
-- for example:
a=[];a.push("testing");print a.pop()

// create a distance t-plot

at = [] // t points
am = [] // distance measurements
 var p1 = a.modulation(1e10)[1]
var p2 = a2.modulation(1e10)[1]
for (var i = 0; i <= 50; i++) {
var t = i / 50.0;
at.push(t);
var b1 = a.modulation(t)[1];
var b2 = b.modulation(t)[1];
var m = distance((p1 + b1).xyz, (p2 + b2).xyz);
am.push(m);
}
d = at.add("\t", am)

new feature: modulation scale x.x

new feature: caption "xxxxx" x.x -- number of seconds to run
new feature: modulation 0.2 // sets t-value

new feature: select ON/OFF atom-set

-- turns selection halos on or off as well as doing the selection
-- convenience only
-- for example:

select on _O2
select off *

new feature: pt1.mul3(pt2)

-- returns {pt1.x*pt2.x, pt1.y*pt2.y, pt1.z*pt2.z}
-- if both are not points, reverts to simple multiplication

new freature: array.mul3(pt2)

-- applies mul3 to all elements of array

new feature: {atomset}.modulation(type, t)

-- delivers P3 (displacement modulation)
-- implemented only for type="D" (optional)
-- optional t is 0 by default
-- if t is missing, the unmodulated displacement is returned

bug fix: modulation not distinguishing between q and t;

bug fix: modulated measurements not working

bug fix: not skipping set defaultLattice "{NaN NaN NaN}"

bug fix: isosurface map atomic orbital fails

bug fix: vibrational display of modulation with distances doesn't update

bug fix: vibration off causes unnecessary warning in console
bug fix: draw symop broken

bug fix: array.mul(matrix3f) crashes Jmol

bug fix: select symop=1555 broken

bug fix: set picking dragSelected not working

code: refactored CifReader, separating out MMCifReader and MSCifReader

code: minor renaming/refactoring of methods in SV

code: adds javajs.api.JSONEncodable interface

-- super-simple implementation in org.jmol.script.SV
-- allows implementations of javajs to deliver custom JSON results
JmolVersion="14.1.1_2013.12.04"
JmolVersion="13.3.9_dev_2013.12.04"

new feature: Jmol._j2sLoadMonitorOpacity (default 55)

new feature: load() function, as in print load("xxx"), limited local file reading
in applet:
-- no root-directory files
-- no files without extension
-- no files with any "/." in path

new feature: JAR files securely signed

new feature: applet JAR files include JNLPs (Java Network Launch Protocols) for
local file loading

new feature: JSmol URL options _USE= _JAR= _J2S= overrides for Info data

new feature: (was present but undocumented) print quaternion([array of

quaternions])
-- returns spherical mean a la Buss and Fillmore
(http://www.math.ucsd.edu/~sbuss/ResearchWeb/spheremean/)

new feature: print quaternion([array of quaternions], true)

-- returns standard deviation for spherical mean a la Buss and Fillmore
(http://www.math.ucsd.edu/~sbuss/ResearchWeb/spheremean/)
-- units are angular degrees

new feature: named quaternion modulus values

-- print quaternion(1,0,0,0)%"matrix"
-- options include w x y z normal eulerzxz eulerzyz vector theta axisx axisy axisz
axisangle matrix

new feature: set celShadingPower

-- sets strength of cel shading
-- integer values
-- default 10 is a thick line
-- 5 is a fine line
-- 0 turns cel shading off
-- negative value removes interior shading -- outline only
-- operates on pixel based on normal to light source (power > 0) or user (power <
0)
-- sets color to background contrast (black or white) when
normal_z < 1 - 2^-(|celShadingPower|/10)

new feature: mmCIF reading reports _citation.title in Jmol scripting console

new feature: minimize SELECT {atomset} ONLY

-- ONLY option excludes all other atoms

new feature: minimize {atomset}

-- implicit SELECT and ONLY

new feature: "extensions" directories in JSmol for contributed JS and SPT scripts
-- jsmol/js/ext
-- jsmol/spt/ext
new feature: load ... filter "ADDHYDROGENS"
-- local set pdbAddHydrogens just for one load command

new feature: compare {1.1} {2.1} BONDS SMILES

new feature: list = compare({atomset1} {atomset2} "SMILES" "BONDS")

new feature: list = compare({atomset1} {atomset2} SmartsString "BONDS")

new feature: write JSON xxx.json

new feature: [#210] JSON {"mol":...} reader

-- example (penicillin; no actual line breaks)
{"mol":{
"_is2D":false,
"_scale":{"x":1,"y":1,"z":1},
"a":[{"x":3.9236999,"y":-0.9222,"z":0.1835},{"x":3.2479,"y":-
3.2106004,"z":0.3821},{"x":5.1731,"y":-1.3284999,"z":-0.24640003},{"x":4.4973,"y":-
3.6169,"z":-0.0478},{"x":5.4598002,"y":-2.6759,"z":-0.3623},{"x":1.599,"y":-
1.4203,"z":0.9663},{"x":-4.2137,"y":0.8188001,"z":2.5929},{"x":-
5.7525997,"y":0.1604,"z":0.70350003},{"l":"H","x":-0.92130005,"y":-
0.6858,"z":0.8503},{"x":2.961,"y":-1.8632,"z":0.49760002},{"l":"O","x":-
4.989,"y":2.5026002,"z":-1.2333001},{"l":"O","x":-1.2756001,"y":1.6640999,"z":-
1.9360001},{"l":"O","x":1.104,"y":-1.4738001,"z":-1.3405999},{"l":"O","x":-
4.604,"y":3.4702,"z":0.7158},{"x":-4.4305005,"y":2.47,"z":-0.1623},
{"x":0.68810004,"y":-1.2541,"z":-0.2227},{"x":-3.5391,"y":1.3063,"z":0.1875},{"x":-
1.4742,"y":-0.7,"z":-1.1997},{"x":-1.8847001,"y":0.7218999,"z":-1.4753001},
{"l":"H","x":-5.185,"y":4.1949,"z":0.44660002},{"l":"N","x":-0.5887,"y":-
0.86149997,"z":-0.043799996},{"x":-2.9578,"y":-0.84800005,"z":-0.8823999},{"x":-
4.298,"y":0.3443,"z":1.1408},{"l":"S","x":-3.3189998,"y":-1.1949,"z":0.8809},
{"l":"N","x":-3.159,"y":0.59889996,"z":-1.0386},{"l":"H","x":-
2.6423,"y":1.6747,"z":0.6855},{"l":"H","x":-3.5207,"y":-1.4693998,"z":-1.5789001},
{"l":"H","x":-4.6569,"y":1.8111,"z":2.6771998},{"l":"H","x":-
4.7551003,"y":0.123500004,"z":3.2344003},{"l":"H","x":-3.1692,"y":0.86,"z":2.9017},
{"l":"H","x":-5.7794,"y":-0.2569,"z":-0.3031},{"l":"H","x":-6.2558002,"y":-
0.5187,"z":1.3918},{"l":"H","x":-6.2588997,"y":1.1256,"z":0.71029997},
{"l":"H","x":-1.1443,"y":-1.2523,"z":-2.0796},{"l":"H","x":1.1846,"y":-
2.1707997,"z":1.6393999},{"l":"H","x":1.6871,"y":-0.46960002,"z":1.4921},
{"l":"H","x":3.7012,"y":0.1303,"z":0.2784},{"l":"H","x":2.4957001,"y":-
3.9457002,"z":0.62750006},{"l":"H","x":5.9251003,"y":-0.5933,"z":-0.4921},
{"l":"H","x":4.7215,"y":-4.6695,"z":-0.13759999},{"l":"H","x":6.4357004,"y":-
2.9933,"z":-0.6989}],
"b":[{"b":10,"e":14,"o":2},{"b":13,"e":14},{"b":14,"e":16},{"b":16,"e":24},
{"b":16,"e":22},{"b":21,"e":24},{"b":18,"e":24},{"b":6,"e":22},{"b":7,"e":22},
{"b":22,"e":23},{"b":21,"e":23},{"b":17,"e":21},{"b":17,"e":18},
{"b":11,"e":18,"o":2},{"b":17,"e":20},{"b":15,"e":20},{"b":5,"e":15},
{"b":12,"e":15,"o":2},{"b":5,"e":9},{"b":0,"e":9,"o":2},{"b":1,"e":9},
{"b":0,"e":2},{"b":1,"e":3,"o":2},{"b":2,"e":4,"o":2},{"b":3,"e":4},
{"b":13,"e":19},{"b":16,"e":25},{"b":21,"e":26},{"b":6,"e":27},{"b":6,"e":28},
{"b":6,"e":29},{"b":7,"e":30},{"b":7,"e":31},{"b":7,"e":32},{"b":17,"e":33},
{"b":8,"e":20},{"b":5,"e":34},{"b":5,"e":35},{"b":0,"e":36},{"b":1,"e":37},
{"b":2,"e":38},{"b":3,"e":39},{"b":4,"e":40}]
}}
-- is2D will trigger minimization
-- scale indicates overall scaling present in the "a" records

new feature: set particleRadius

-- global radius for atoms over the max radius value (16.0)
-- defaults to 20.0
new feature: CIF and PDB filters "BYCHAIN" and "BYSYMOP" for virus particulation
-- creates just one atom per chain or per symop
-- size can be scaled larger than the max of 16 Angstroms using, for example:
set particleRadius 30;
spacefill 30; // any number over 16 here uses particleRadius instead

new feature: symop() function allows symmetry from biomolecule filter for PDB and
mmCIF

new feature: isosurface SYMMETRY

-- applies symmetry operators to isosurface
-- more efficient rendering and creation
-- default selection is {symop=1} only
-- default coloring is to color by symop based on propertyColorScheme
-- example:
load 1stp filter "biomolecule 1"
color property symop
isosurface sa resolution 0.8 symmetry sasurface 0

new feature: new atom property: chainNo

-- sequentially from 1 for each model;
-- chainNo == 0 means "no chain" or chain = '<space>'

new feature: new propertyColorScheme "friendly"

-- color-blindness-friendly color scheme
-- used at RCSD
-- example:

set propertyColorScheme "friendly"

color {chainNo > 0} property chainNo

new feature: JSpecView completely Java-free; includes 2D nmr and PDF printing of
spectra

new feature: WRITE PDF <width> <height> <quality> "xxx.pdf" quality > 1 requests
landscape mode
-- uses efficient custom PDF creation classes
-- sizes image to fit if too large

new feature: JSpecView adds PDF and 2D NMR for JavaScript

new feature: load "==xxx" FILTER "NOIDEAL"

-- chemical component load from PDB using the "nonideal" coordinate set

bug fix: write CD removed; ChemDoodle has changed formats; use JSON instead
bug fix: PDB and CIF files indicated assemblies such as PAU as large negative
number
bug fix: COMPARE with no rotation starts infinite loop
bug fix: looping problem with delay(-1)
bug fix: Mouse wheeling for Chrome in JavaScript
bug fix: JavaScript popup menu fix for language changes
bug fix: JavaScript core components not being processed; Jmol._debugCode not
recognized
bug fix: unitcell offset incorrectly for biomolecules; origin incorrect for axes.
bug fix: isosurface/mo FRONTONLY broken
bug fix: language localization broken in JavaScript
bug fix: ADF reader not reading MO output from DIRAC Build 201304052106
bug fix: Safari reports yellow Jmol info instead of asking to accept applet
-- <object> tag needed to be <applet>
bug fix: CIF reader not handling _pdbx_struct_assembly_gen.assembly_id properly
-- wrong atom set for load =3fsx.cif filter "ASSEMBLY 1"
bug fix: [#558 Compatibility issue with ChemDoodle] JSmol error in definition of
Number.toString()
bug fix: mouse wheel not working properly
bug fix: JavaScript J2S compiler error does not coerce int += float to integer
bug fix: JavaScript WEBGL option broken
bug fix: JavaScript NMRCalculation does not access resources
bug fix: JavaScript stereo not implemented
bug fix: MOL reader fix for multiple-model file (just 13.3.9_dev)
bug fix: MOL reader error with load APPEND -- does not continue atom numbers
bug fix: CIF modulation reader not reading linear combinations of cell wave vectors
bug fix: CIF reading with filter "BIOMOLECULE 1" fails if only the identity
operation
bug fix: mmCIF reader not reading all _pdbx_struct_assembly_gen.oper_expression
options
bug fix: PDB CRYST entry 1.0 1.0 1.0 90 90 90 should mean "no unit cell" regardless
of biomolecule filter
bug fix: isosurface slab <percent> not adapting well for flat molecules such as HEM
bug fix: print userfunc() may fail (userfunc() by itself is fine)
bug fix: within(helix) not implemented for C-alpha-only polymers
bug fix: _modelTitle not updated when a new file is loaded or zapped
bug fix: {*}.symop.all not delivering symmetry operator appropriately
bug fix: for triple bond in SMILES in URLs
bug fix: build.xml missing PDF creation classes
bug fix: [#554] for
load http://sourceforge.net/p/jmol/code/18631/tree/trunk/Jmol-
datafiles/xyz/3structs.xyz?format=raw;
zap model!=1.1;
bug fix: following Java update, adding proper path check for local signed applet
bug fix: {xxx}.property_xx not saved in state (broken 8/7/2013 rev 18518)
bug fix: Manifests updated for signed and unsigned applet JAR files
bug fix: write <type> <filename> fails
bug fix: applet scriptWait() method broken
bug fix: PyMOL session may display unit cell after read from saved state
bug fix: MMCIF reader fails for multiple assembly types
bug fix: CIF reader "biomolecule 1" translating to "molecular" rather than
"assembly"
bug fix: load trajectory with multiple files not working
bug fix: JS applet popup menu not closing properly upon language change
bug fix: HTML checkbox id attribute not assigned

code: refactoring of applet/appletjs code; org.jmol.util.GenericApplet

code: refactoring, simplification of buffered readers and buffered input streams.
code: JavaScript refactoring, better build_...xml
code: JavaScript Integer, Long, Short, Byte, Float, Double all reworked
code: disambiguation of GT._
code: Refactored all unnecessarily inner classes to top level
code: isolated util/ModulationSet using api/JmolModulationSet
code: All applet language localization read from plain .po files
-- as for JavaScript already
-- no need to compile class files for applet languages
-- no language .jar files
-- new jsmol/idioma directory holds .po files for both Java and HTML5
code: faster isosurface rendering adding implicit "frontonly" with select {xxx}
ONLY
code: faster isosurface rendering with implicit "isosurfacepropertySmoothing FALSE"
in relevant (integer) cases
code: JmolBinary.getBufferedReaderForResource()
-- consolidates all references to URL.getContent() and Class.getResource()
code: JavaScript work around for inner class problem with variable name
reassignment
code: work-around for eval(functionName) not working in JavaScript.
code: experimenting with ambient occlusion
code: Required manifests added for Java Ju51 (January, 2014).
code: JmolOutputChannel moved to javajs.util.OutputChannel
code: jsmol.php fixed to allow " in saveFile method
code: refactoring Parser into javajs.util
code: DSSP moved to org.jmol.dssx, reducing JSmol bio load by 20K
code: iText package jettisoned, no longer nec, as I wrote my own PDF creator

JmolVersion="13.3.7"

code; JavaScript comparison, 13.2.7 with 13.3.7.

module 13.2.7 13.3.7 dBytes %

core.z.js* 781,122 582,590 -198,532 75

corebinary.z.js 10,958 10,852 -106 99
corebio.z.js 199,251 199,249 -2 100
coreconsole.z.js 13,421 13,421 0 100
coremenu.z.js 105,606 107,832 2,226 102
coremin.z.js 113,754 113,938 184 100
coreprop.z.js 28,601 28,918 317 101
corepymol.z.js 153,236 153,271 35 100
corescript.z.js* 430,832 339,062 -91,770 79
corescript2.z.js 159,078 159,078
coresmiles.z.js 90,317 90,317 0 100
corestate.z.js 60,478 49,667 -10,811 82
coresurface.z.js 271,642 271,535 -107 100
coresym.z.js 129,456 129,529 73 100
coretext.z.js 46,033 46,033
corezip.z.js 163,080 92,476 -70,604 57

*core+scripting 1,211,954 921,652 -290,302 76

TOTAL 2,551,754 2,387,768 -163,986 94

JmolApplet0.jar 1,034,203 1,044,111

JmolApplet.jar 2,757,469 2,766,400

JmolVersion="13.3.7_dev_2013.10.01"

bug fix: Crystal reader not applying lattice translations

bug fix: translations incomplete
bug fix: state saving of echo "bottom left" instead does "top left"
bug fix: multiple-file crystal structures may fail to load if there is a lattice
shift
bug fix: space group not being calculated automatically for user-defined space
groups
bug fix: measures broken

code: further consolidation:

-- uncompressed(former) gzipped
-- JSmol.min.nojq.js 134K 38K
-- core.z.js 1583K(1781K) 363K
-- corescript.z.js 339K (436K) 83K
 -- TOTAL 2056K(2217K) 484K
(7% reduction)

-- JmolApplet0.jar 1038K 1005K

JmolVersion="13.3.7_dev_2013.09.30"

JmolVersion="13.3.6"

bug fix: angle measurements can end with "//nanometers"

bug fix: first pending measurement loses label

JmolVersion="13.3.6_dev_2013.09.27"

new feature: adds remote logging for applet and app via http:// and via function
for applet using
jmolApplet0._applet.viewer.setLogfile(function(data) {......})

new feature compare {1.1} {2.1} BONDS "smiles"

-- does flexible fit based on dihedrals.
-- does internal rotation even if ROTATION TRANSLATION are not given
(considered a possible bug)
-- concatenation of:
list = compare({1.1},{2.1},"smiles","BONDS")
rotate branch @list 1
compare {1.1} {2.1} SMARTS "smiles" rotate translate

so, for example:

load files "$tyrosine" "$lysergamide"

select 1.1; color bonds red
select 2.1; color bonds yellow
sm = "c1ccccc1CCN"
compare {1.1} {2.1} BONDS @sm rotate translate

new feature: show BEST ROTATION / show BEST VOLUME (better than undocumented show
rotation best, show rotation volume)

new feature: set animationMode "ONCE" "LOOP" "PALINDROME"

new feature: show animationMode; x = animationMode

new feature: CAPTURE command, including ROCK and SPIN

-- application and signed applet only (no JS)
-- creates animated GIF
-- uses ANIMATION FPS to determine play-back rate.
CAPTURE "filename"
-- starts capturing
-- uses ANIMATION MODE to determine looping
-- both PALINDROME and LOOP create looping; ONCE (default) does not
CAPTURE "filename" ROCK x|y|z degrees
-- does a clean rocking of the molecule about one of the three major axes
-- axis and degrees optional; y 5 assumed
-- based on: rotate Y 10 10;delay 2.0; rotate Y -10 -10; delay 2.0;rotate Y
-10 -10; delay 2.0;rotate Y 10 10;delay 2.0
-- uses LOOP mode
CAPTURE "filename" SPIN x|y|z
-- does a full spin of the molecule about one of the three major axes
 -- axis optional; y assumed
-- based on: rotate Y 360 30;delay 15.0;
-- uses LOOP mode
CAPTURE off/on
-- temporarily disables/enables capturing
CAPTURE "" or just CAPTURE
-- end capturing

new feature: set drawFontSize // defaults to 14.0

FEATURE CHANGE: added bindings: "drag" and "up" -- may affect power users who use
BIND command
new: _center CTRL+SHIFT+LEFT+click
new: _reset SHIFT+LEFT+double+click

mouse actions include one (each) of:

SINGLE DOUBLE
LEFT MIDDLE RIGHT WHEEL
DOWN DRAG UP CLICK

for example:
SINGLE-RIGHT-CLICK
DOUBLE-LEFT-DRAG

defaults are SINGLE, LEFT, and CLICK

sequence is always:

down
(drag,drag,drag...)
up
(click) (only if no drag)

Any of these actions may be tapped using

bind "<some mouse action>" "<jmol action or script>"

Note that adding "+:" to an action

bind "<some mouse action" "+:<script...>"

does not replace the Jmol action, just supplements it.

$ show mouse
_assignNew LEFT+click assign/new atom or bond (requires
set picking assignAtom_??/assignBond_?)
_center CTRL+SHIFT+LEFT+click center
_clickFrank LEFT+click pop up recent context menu (click
on Jmol frank)
_pickConnect LEFT+click connect atoms (requires set picking
CONNECT)
_deleteAtom LEFT+click delete atom (requires set picking
DELETE ATOM)
_deleteBond LEFT+click delete bond (requires set picking
DELETE BOND)
_depth CTRL+SHIFT+LEFT+double+drag adjust depth (back plane;
requires SLAB ON)
_dragAtom LEFT+drag move atom (requires set picking
DRAGATOM)
_dragDrawObject SHIFT+LEFT+drag move whole DRAW object (requires
set picking DRAW)
_dragDrawPoint ALT+LEFT+drag move specific DRAW point (requires
set picking DRAW)
_dragLabel SHIFT+LEFT+drag move label (requires set picking
LABEL)
_dragMinimize LEFT+drag move atom and minimize molecule
(requires set picking DRAGMINIMIZE)
_dragMinimizeMolecule LEFT+drag move and minimize molecule
(requires set picking DRAGMINIMIZEMOLECULE)
_dragSelected ALT+SHIFT+LEFT+drag move selected atoms (requires set
DRAGSELECTED)
_dragZ SHIFT+LEFT+drag drag atoms in Z direction (requires
set DRAGSELECTED)
_navTranslate LEFT+drag translate navigation point
(requires set NAVIGATIONMODE and set picking NAVIGATE)
_pickAtom LEFT+click pick an atom
_pickIsosurface LEFT+click pick an ISOSURFACE point (requires
set DRAWPICKING
_pickLabel LEFT+click pick a label to toggle it
hidden/displayed (requires set picking LABEL)
_pickMeasure LEFT+click pick an atom to include it in a
measurement (after starting a measurement or after set picking
DISTANCE/ANGLE/TORSION)
_pickNavigate CTRL+SHIFT+LEFT+click pick a point or atom to navigate to
(requires set NAVIGATIONMODE)
_pickPoint LEFT+click pick a DRAW point (for
measurements) (requires set DRAWPICKING
_popupMenu CTRL+LEFT+down, RIGHT+down pop up the full context menu
_reset SHIFT+LEFT+double+click, MIDDLE+double+click reset (when
clicked off the model)
_rotate LEFT+drag rotate
_rotateBranch SHIFT+LEFT+drag rotate branch around bond (requires
set picking ROTATEBOND)
_rotateSelected ALT+LEFT+drag rotate selected atoms (requires set
DRAGSELECTED)
_rotateZ ALT+LEFT+drag, SHIFT+RIGHT+drag rotate Z
_rotateZorZoom SHIFT+LEFT+drag, MIDDLE+drag rotate Z (horizontal motion
of mouse) or zoom (vertical motion of mouse)
_select LEFT+double+click select an atom (requires set
pickingStyle EXTENDEDSELECT)
_selectToggleOr LEFT+click if all are selected, unselect all,
otherwise add this group of atoms to the set of selected atoms (requires set
pickingStyle DRAG)
_setMeasure LEFT+double+click pick an atom to initiate or
conclude a measurement
_slab CTRL+SHIFT+LEFT+drag adjust slab (front plane; requires
SLAB ON)
_slabAndDepth CTRL+ALT+SHIFT+LEFT+drag move slab/depth window (both
planes; requires SLAB ON)
_slideZoom LEFT+drag zoom (along right edge of window)
_spinDrawObjectCCW LEFT+drag click on two points to spin around
axis counterclockwise (requires set picking SPIN)
_spinDrawObjectCW SHIFT+LEFT+drag click on two points to spin around
axis clockwise (requires set picking SPIN)
_stopMotion LEFT+double+click stop motion (requires set
waitForMoveTo FALSE)
_swipe LEFT+drag spin model (swipe and release
button and stop motion simultaneously)
_translate CTRL+ALT+LEFT+drag, CTRL+RIGHT+drag,
SHIFT+LEFT+double+drag, MIDDLE+double+drag translate
_wheelZoom WHEEL zoom

bug fix: JSON NIO port SYNC broken

bug fix: print getProperty("image", "width=200;height=300;type=png") not working

bug fix: write IMAGE "t.png" not working

bug fix: rotate -10 -10 not working

bug fix: mouse bindings not distinguishing DOWN/CLICK/DRAG/UP properly

bug fix: mouse bindings _center and _reset not working
bug fix: show MOUSE not including user-defined mouse bindings

bug fix: chains improperly selected in JSmol/HTML5

bug fix: JSmol/HTML5 not allowing drag-drop or file loading from a local drive.
bug fix: JSmol/HTML5 not allowing WRITE FILE ?
bug fix: JSmol/HTML5 not allowing WRITE xxx.pdb, xxx.mol, etc

bug fix: platformSpeed persists but appears unreadable after loading a state
bug fix: JavaScript version InputStreamReader not processing non-UTF data correctly
bug fix: second reading of older PNG files with embedded script fails
due to improper png file caching

code: overhaul of image creation methods

code: careful attention to core functions yields results in 5% reduction in core

download size:
-- uncompressed(former) gzipped
-- JSmol.min.nojq.js 134K 38K
-- core.z.js 1586K(1781K) 364K
-- corescript.z.js 378K (436K) 95K

-- TOTAL 2098K(2217K) 497K

(5% reduction)

-- JmolApplet0.jar 1038K 1005K

-- Thus, the "real" transfer size -- based on server-side gzipping -- is half the
size of Jmol/Java.

code: continued refactoring of ScriptEvaluator to ScriptExt

code: refactoring to isolate LabelToken and Labels from core JavaScript load
code: refactoring, simplification of image output and export
-- folders created: org.jmol.image, org.jmol.dialog
-- JpgEncoder, Jpg64Encoder, PngEncoder brought to org.jmol.image
and made subclasses of ImageEncoder
-- PpmEncoder fixed
-- ImageEncoder stripped of all unnecessary ImageConsumer/producer business
-- org.jmol.export.image.ImageCreator and parts of org.jmol.viewer.stateCreator
reorganized
into org.jmol.OutputManager, org.jmol.OutputManagerAwt, and
org.jmol.OutputManagerJS
-- clipboard functions moved into org.jmol.awt and org.jmol.awtjs2d
-- org.jmol.io.JmolOutputChannel now serves for just about all output needs.

code: major simplification and consolidation of file I/O methods, including

exporters, using JmolOutputChannel class.
code: only FileOutputStream reference is one reference in org.jmol.awt.

code: code merge between 13.2 and 13.3 18 Sept 2013

code: major clean-up of ActionManager

JmolVersion="13.3.5"

JmolVersion="13.3.5_dev_2013.09.06"

new feature: show NMR taps into NMRDB directly

-- for now, application only

bug fix: CRYSTAL reader not allowing vibration for conventional cell
bug fix: JavaScript binary for Safari and Opera
new feature: strutureModifiedCallback
bug fix: ID @id vector fails

JmolVersion="13.3.4"

bug fix: select 1-5 broken

JmolVersion="13.3.4_dev_2013.08.21"

bug fix: JANA2006 reader not processing occupancies

-- read now forced to "PACKED" in order to calculate site multiplicity
bug fix: CIF reader not reading _CCDC_GEOM_BOND_TYPE record
bug fix: File dialog problems with paths having space
bug fix: GAMESS reader not reading energies
bug fix: TRY failure in a load command followed by a successful load
having a loadScript will pop past the second TRY and crash Jmol

new feature: _logfile holds full path to logfile

code: Incommensurate modulated structure CIF and M50/40 file loading validation
-- includes d=1 and d=2
-- Fourier, sawtooth, crenel

bug fix: translation not read from state

new feature: set platformSpeed [0 to 10]

-- basically an expanded "set wireframe OFF" with more options
-- only effected during model rotation
(including mouse dragging, spin, vibration, and animation)
-- default value is 10 (all features; no compromises)
-- value >= enables
8 antialiasDisplay (and thus, all features)
7 translucency
6 meshes (contact, draw, isosurface, MO, pmesh,
lcaocartoon, CGO)
5 cartoons, rockets, trace, ribbon
4 geosurfaces
3 ellipsoids
2 wireframe and balls
1 none of the above (same as "set wireframeRotation off")
0 [reserved for "auto"]

FEATURE CHANGE: set wireframeRotation expanded

new feature: show ROTATION BEST

 -- operates on currently selected atoms
-- reports "{quaternion}"

new feature: quaternion("best")

-- delivers actual quaternion

new feature: show ROTATION VOLUME

-- calculates approximate best box (from 1495 quaternion-based alternatives)
-- reports "<volume> {dx dy dz}"
-- where <volume> is the volume,
-- and {dx dy dz} are the dimensions, where dx > dy > dz

new feature: rotate BEST

new feature: rotate SELECTED BEST

new feature: pop-up menu selection "view...best"

bug fix: CIF reader does not find Hall name for space groups

bug fix: binding names not included in SHOW MOUSE

bug fix: "single" touch can fire double-click
bug fix: {x}.tensor() command fails when no atom tensors
bug fix: isosurface slab not allowing two different slabs for two diffrent
isosurfaces
bug fix: set wireframeRotation not working ("inMotion" flag not properly read in
Viewer).
bug fix: screen repaints were being requested far too frequently

*indicates when a refresh is made (external apps and applets only)

external apps only

via loadInline(List)*
createModelSetAndReturnError

openDOM, openReader, openFile, openFiles

via loadModelFromFileRepaint*
createModelSetAndReturnError

loadInLine(String) via loadInLineScriptRepaint*

FileDropper (string drop) via openStringInline*
via openStringInlineParamsAppend
createModelSetAndReturnError

external apps, applet only, via loadInline(String[])*

via openStringsInlineParamsAppend
createModelSetAndReturnError

script LOAD
via loadModelFromFile
createModelSetAndReturnError

script CALCULATE HYDROGENS, PLOT, ZAP (modelkit)

via openStringInlineParamsAppend
createModelSetAndReturnError

script LOAD DATA via loadFileFull and loadInlineScript

openStringsInlineParamsAppend
createModelSetAndReturnError
new feature: incommensurate modulation of ADPs.
new feature: Jana2006 M40/M50 file reading

bug fix: set loglevel 6 (debugHigh) not working

bug fix: {*}.tensor("", "id") not implemented
bug fix: {*}.tensor("") not implemented
bug fix: {*}.tensor("adp") fails
bug fix: {*}.symmetry fails when space group is P1
bug fix: atom tensors lost when merging

bug fix: Jsmol menu and console broken in 2013.08.07 when jQuery calls were all
moved into JSmolCore.js

bug fix: float parser broken in dev_2013.08.07

code: reorganization of ScriptEvaluator into two sections, one optional

new feature: COMPARE {atoms} [coords]

new feature: COMPARE {atoms} ATOMS {subset1} [coords1] {subset2} [coords2] ...

new feature: MODULATION command -- for modulated structures

-- operates on currently selected set of atoms
-- MODULATION ON
-- MODULATION OFF
-- MODULATION t
-- sets modulation "t" of selected atoms
-- MODULATION PLAY t1 t2
-- animates a once-through sequence of t from t1 to t2
-- MODULATION FPS x.x // may be < 1
-- sets speed of animation

bug fix: zoom setting lost in state

code: incommensurate crystal work -- Uiso, preliminary Uij and subsystems

code: incommensurate crystal work -- occupancy Crenel, displacive sawtooths

bug fix: shapeInfo not reporting visibility of isosurface

code: pdb, cif readers separated into separate packages; p2n, pqr readers with pdb
now

new feature: Jana2006 reader -- reader for http://jana.fzu.cz/

new feature: CIF reader reads incommensurate modulated structures
-- FILTER options include:
-- NOSPECIAL (include special atoms for debugging
-- MODAVERAGE (do not read modulation
-- MODAXES=xyz (select only specific axes -- x, y, and/or z)
-- NOSYM (no symmetry read)

code: Even faster float parsing

bug fix: filter lost after CENTROID or PACKED load option
bug fix: set rangeSelected not functional

new feature: msCIF file reading of incommensurate modulation data as vibration

new feature: msCIF file filter "MODAXES=xxx" where xxx = X,XY,XYZ,YZ,etc.
new feature: msCIF file filter "MODAVE" gives average structure with vibration
vectors.

bug fix: minimization can fail after MMFF switches to UFF.

bug fix: CIF reader fix for no element given "phenyl1" in ZjzxlegN.cif
JSmol: Jmol form moved to end of body
JSmol: All $(xx) references moved to JmolCore.js

JmolVersion="13.3.3_dev_2013.07.27"

code: reconfigured JSmol build no longer needs jsmol/make directory.

bug fix: Gaussian cube format changed and not recognized (extra "1" in third line).
bug fix: PDB header don't do trim();
bug fix: isosuface ID @x ... becomes isosurface ID "@x"
bug fix: color chain broken
bug fix: rockets with color chain
bug fix: filter ":X" broken
bug fix: O not 2- in PDB adding hydrogens
bug fix: NWChem reader error

TODO: mouse exit then release doesn't trigger release

TODO: ingenol/jsmetest.htm?
TODO: minimization set position calculation optimization?
TODO: documentation (see below, including % units on measure distance)

TODO: isosurface SLAB TRANSLUCENT 0.x color

-- inherits color of isosurface when color parameter is absent
-- TODO - properly save in JVXL file
TODO: PyMOL uniqueAtomSettings for transparency
-- will require by-vertex translucent option

bug fix: JSmol 2-sided surface color problem due to Java2Script miscoding of
Number.shortValue()
bug fix: PyMOLMeshReader code clean-up.

JmolVersion="13.3.2_dev_2013.07.21"

bug fix: PyMOL mesh reader broken for EDS files

JmolVersion="13.3.1_dev_2013.07.20"

bug fix: MMCIF_PDBX structures not being read

bug fix: allow PyMOL PSE files reading as part of a set of files, not just by
itself

bug fix: quaternion plots not synched with originating structure

bug fix: 1skt.cif loses secondary structure (MMCIF_PDBX reader needed)

new feature: calculate formalCharge

bug fix: set showTiming not functional

bug fix: set pdbAddHydrogens does not set formal charge on O(1-) or "O" of H2O (2-)
bug fix: PNGJ files not properly caching, and PSE files with DOCACHE option

JmolVersion="13.3.0"
JmolVersion="13.1.19_dev_2013.07.18"

new feature: set exportScale x.x

-- adjusts export scale
-- only implemented for VRML and X3D exporters
new feature: unitcell center {atomset}
new feature: unitcell center {fx fy fz}
new feature: {*}.ms, {*}.cs %[ms] %[cs] magnetic shielding and chemical shift
new feature: label <color red>xxx</color>
new feature: set shift_H xxx (ppm)
new feature: getProperty("nmrInfo")
new feature: NMR analysis tools:
-- x = measure({a} {b} "isc_hz") -- J coupling
-- x = measure({a} {b} "dc_khz") -- dipolar constant
-- MEASURE {a} {b} "2://dc_hz" -- dipolar constant
-- MEASURE {a} {b} "2:%3.2VALUE//dc_khz" -- dipolar constant
-- MEASURE {a} {b} "2://khz" -- defaults to dc_khz
-- MEASURE {a} {b} "2://hz" -- defaults to isc_hz
-- MEASURE {a} {b} "2://isc_1hz"

new feature: {xxx}.tensor(type,what)

-- type = "temp", "ms", "efg", etc.
-- returns a list of data. isc-type returns a list of lists [index1, index2,
value]
-- what =
"j" (isc-type only)
"chi" (efg only)
"dc" (dipolar coupling constant; type ignored)
"eigenvalues" float[v1,v2,v3]
"eigenvectors" P3[V1,V2,V3]
"value" Float (v3)
"asymMatrix" Matrix3f
"symMatrix" Matrix3f
"isotropy" Float v_iso=(v1 + v2 + v3)/3
"anisotropy" Float v3 - (v1 + v2)/2
"asymmetry" Float (v2 - v1)/(v3 - v_iso)
"eulerzxz" float[]
"eulerzyz" float[]
"quaternion" Quaternion
"indices" float[modelIndex,atomIndex1,atomIndex2]
"string" selected readable data
"type"
anything else -- all key/value pairs

new feature: bind "+:<script...>"

-- added "+:" indicates to NOT unbind Jmol action

new feature: ellipsoid OPTIONS "xxxx"

-- "xxxx" is a quoted string of options separated by semicolon:
"arcs;arrows;axes;ball;dots;fill;wireframe"
with optional "no" in front of each

new feature: SET ECHO POINT {atom or point}

-- allows 2D and 3D echos to have pointers to atoms or points

bug fix: set shift_XX not saved in state

bug fix: JSmol menu not disappearing upon touch outside menu
bug fix: PyMOL surface map reading error
bug fix: magres measurement of dipole coupling constants do not reach just min-
distance set
bug fix: "cs" for Cs symmetry broken in chemicalshift
bug fix: cartoons with too small nonzero size will not render anything

code: org.jmol.quantum.NMRCalculation smoothly handles J-coupling and dipolar

coupling constant display.
code: org.jmol.quantum.NMRCalculation implements org.jmol.api.JmolNMRCalculation:
public float getQuadrupolarConstant(Tensor efg);
public float getJCouplingHz(Atom a1, Atom a2, String type, Tensor t);
public float getDipolarConstantHz(Atom a1, Atom a2);
public float getDipolarCouplingHz(Atom a1, Atom a2, V3 vField);
public JmolList<Tensor> getInteractionTensorList(String type, BS bs);
public BS getUniqueTensorSet(BS bs);
public JmolList<Object> getTensorInfo(String tensorType, String infoType, BS bs);
public Map<String, Float> getMinDistances(MeasurementData md);
public boolean getState(SB sb);
public Object getInfo(String sym);

JmolVersion="13.1.17_dev_2013.06.27"

new feature: CASTEP reader filter option q=all

new feature: set picking DRAGLIGAND
-- won't move the protein
new feature: CIF reader upgrade to allow multicharacter chain specs.
-- See 1bgl_1bgm.cif
-- automatically switches to chainCaseSensitive if multi-character
or lower-case chains are read in a CIF file.
-- note that in certain cases quotation marks will be needed:
select chain=0123 NOT OK
select :0123 NOT OK
select chain="0123" OK
select :"0123" OK
select :"A*" or :"A'" or :'A"' or :"A\""

TODO: document these:

new feature: {atomset1}.distance.min({atomset2})

-- returns an array
-- minimum distance of each atom in atomset1 to any atom in atomset2
new feature: {atomset1}.distance.max({atomset2})
-- returns an array
-- maximum distance of each atom in atomset1 to any atom in atomset2

note: much of the next compare/branch business was built into a

new COMPARE command for Jmol 13.3.6

new feature: list = compare({atomset1} {atomset2} "ccCCN" "BONDS")

-- determines the dihedrals that match atomset1 to atomset2
-- returns arrays of length 6n, list[6n]
which lists six numbers for each dihedral in the comparison set,
including i1 i2 i3 i4 set1value set2value, where i1-i4 are
atom indices, and set1value and set2value are the dihedral angles
in sets 1 and 2, respectively.
-- feeds into the rotate BRANCH @list command

new feature: BRANCH @list

-- takes a list of 6n numbers from compare function
-- rotates all dihedrals in the selected atom set to target values concurrently

// application: flexible substructure fit using a SMARTS search

load files "$tyrosine" "$lysergamide"

select 1.1; color bonds red
select 2.1; color bonds yellow
 sm = "c1ccccc1CCN"
list = compare({1.1},{2.1},sm,"BONDS")
rotate branch @list 1
compare {1.1} {2.1} SMARTS @sm rotate translate
// at this point the two models match almost perfectly among these key atoms.

new feature: {1.1}.find("ccCCN", "BONDS")

-- finds the first match in the structure to the given SMARTS string
-- returns an n-length array of 4-length arrays, list[n][4]
-- each list[i] is a set of four atoms in bond-connected order
-- full list comprises all dihedrals in the found set of atoms.

new feature: set translucent

-- default TRUE : translucent objects are fully translucent
-- FALSE: translucent objects are opaque to other translucent objects

bug fix: CrystalReader broken by recent change to simpleReplace()

bug fix: PyMOL movie start frame
bug fix: PyMOL putty broken
bug fix: pdbAddHydrogens may miss O3' or O5' H atoms at end of DNA strands
bug fix: pdbAddHydrogens may miss H in first group of a chain
bug fix: set defaultDrawArrowScale broken
bug fix: "ligand" should include all _g=0 (nonPDB atoms)
bug fix: applet getpropertyAsArray("bondInfo") fails
bug fix: JSmol script/scriptWait nuance with moveto.
-- when using scriptWait with HTML5, there can be no threading
bug fix: invertSelected on trajectory causes nullPointerException
bug fix: POLYHEDRA with faceCenterOffset not saved in state properly; EDGES option
nonfunctional
bug fix: JavaScript not returning arrays properly from Jmol.getPropertyXXXX()
-- very important to have {} after j2sNative directive!
bug fix: COMPARE could rotate to less-good fit with SMARTS search
bug fix: draw ARROW ATOM/BOND broken
bug fix: animation MORPH broken for non-PyMOL files
-- load trajectory ({0 6}) 1cdr.pdb
-- animation MORPH 10
-- animation ON
-- load trajectory "test1.pdb" "test2.pdb"
-- animation MORPH 30
-- animation ON
bug fix: draw ARROW ATOM/BOND broken
bug fix: draw ARROW with offset disallows set picking draw adjustments
bug fix: concurrent loading of two cif files by two different applets fails
bug fix: draw LINEDATA not operative (undocumented, for state; from draw xxx
INTERSECT yyy)
-- needs revision to create DATA option; can be huge and very long to process
state file
bug fix: load :2-butanone fails
bug fix: PyMOL volume map data saved from PyMOL 1.6 has slightly different data
structure
bug fix: jvxl reader ignores jvxlVertexColorData
bug fix: ellipsoid rendering problems

code: MagRes/CASTEP reader upgrades

code: color/translucent/opaque clean up in ScriptEvaluator

=============================================================================

JmolVersion="13.1.16_a"
new feature: set defaults PyMOL
-- zoomHeight TRUE
-- measurementUnits ANGSTROMS

new feature: color BALLS

-- distinct from color ATOMS because it doesn't get inherited
-- for PyMOL compatability with sphere_color

TODO: document these:

new feature: restore SCENE "xxxx" nSec

new feature: Scene menu

-- PyMOL scene names, in order

new feature: added parameters to moveTo allows setting cameraDepth, cameraX, and
cameraY
new feature: moveTo <nseconds> PYMOL [18-element standard PyMOL view matrix]
-- used for PSE file loading
-- to be used also for scenes
[0-8] are 3x3 rotation matrix (row/column inverted)
[9,10] are x,y translations (y negative)
[11] is distance from camera to center (negative)
[12-14] are rotation center coords
[15-16] are slab and depth distance from camera (0 to ignore)
[17] is field of view; positive for orthographic projection

new feature: cache CLEAR

-- same as cache REMOVE ALL

new feature: load xxx.pse FILTER "DOCACHE"

-- specifically for editing large PSE files when included in a state
-- caches streamlined file that is still readable by PyMOL (needs testing!)
(no electron density map data, for instance -- see HupA_2.pse)
-- caches all isosurfaces, creating JVXL equivalents
-- should be followed with WRITE xxx.pngj or WRITE xxx.jmol or WRITE xxx.zip
-- for example:
before:
04/07/2013 07:46 AM 11,929,507 HupA_2.pse

$ zap;load "HupA_2.pse" filter 'DOcache'

$ write t.zip

after:
Listing archive: t.zip
Physical Size = 395174

Date Time Attr Size Compressed Name

------------------- ----- ------------ ------------
------------------------
2013-05-17 06:46:36 ..... 1092432 219718 HupA_2.pse
2013-05-17 06:46:36 ..... 1473760 6589 isosurface_level2
2013-05-17 06:46:36 ..... 25495 11624 state.spt
2013-05-17 06:46:36 ..... 134 119 JmolManifest.txt
2013-05-17 06:46:36 ..... 0 2
Jmol_version_13.1.16_dev_2013.05.17__2013-05-15_07.09
2013-05-17 06:46:36 ..... 158082 156316 preview.png
------------------- ----- ------------ ------------
------------------------
2749903 394368 6 files, 0 folders

new feature: anim FRAMES [1, 3, 9, 9, 9, 3, 1]

-- arbitrary PyMOL-like model list

new feature: FRAME n

-- same as MODEL n, unless we have PyMOL-like frames
-- if have frames, then FRAME 2 goes to the second frame (model 3 in this case)
-- MODEL n still always goes to a specific model.
-- all relative options -- FIRST LAST PREV NEXT -- refer to frames if there are
frames
even if the MODEL command is given.

new feature: pyMOL PSE state options: LOAD "FOO.PSE" state FILTER "xxxx"
-- [state not present; default] load all PyMOL states (one PyMOL state == one Jmol
model)
-- state = 0 (load only the current PyMOL state)
-- state > 0 (load just a specific PyMOL state)
-- FILTER "nosurface" -- load PyMOL file without surfaces

new feature: getProperty BONDINFO {atomset1} {atomset2}

new feature: measurements with IDs and radius/diameter:

-- measure ID "xxx" ...
-- measure ID "xxx" RADIUS x.y (or DIAMETER x.y)
-- renders as dots

new feature: set zoomHeight

-- FALSE by default
-- set TRUE for PyMOL-like resizing (scale only set by height adjustment)

new feature: isosurface color density (decimal)

- variable decimal point size

new feature: PyMOL CGOs as CGO command

- needs testing
- CGO ID "xxx" [ cgo data (float array) ]
- includes basic CGO methods
BEGIN
GL_POINTS
GL_LINES
GL_LINESTRIP
GL_TRIANGLE
GL_TRIANGLE_STRIP
GL_TRIANGLE_FAN
VERTEX
END
COLOR
NORMAL
SIMPLE_LINE
SAUSAGE
TRICOLOR_TRIANGLE

popup: added menu for MEP range -0.1 0.1

PyMOL: uniqueBondSettings working

PyMOL: better scene restore;

PyMOL: adds SASURFACE option (surface_solvent ON), with "carving"
(ProFusion_ABL.pse, scene F6)

PyMOL: abstraction of scene setting from reader

PyMOL: first phase of reader development complete (working with Jaime Prilusky)
-- 104 test models http://ispcsrv3.weizmann.ac.il/a2jmolb/browse
-- implementation of standard objects, including:
-- atoms with labels
-- bonds
-- standard PyMOL rendering, including:
-- lines
-- sticks
-- nonbonded (stars)
-- nb_spheres
-- cartoons of various types (not plank)
-- rockets
-- ribbon (backbone/trace)
-- putty (trace)
-- dots
-- measures
-- simple CGO objects
-- molecular surfaces
-- electron density as points and meshes
-- custom colors
-- fog and slab
-- morphing movies
-- JVXL caching of isosurfaces

PyMOL: measurement font/offsets enabled

-- adds measure ID "xxx" FONT scale face style
-- adds measure ID "xxx" OFFSET [mode, sx, sy, sz, ax, ay, az]
-- adds measure ID "xxx" OFFSET {sx, sy, sz}

PyMOL: perspective fix for translated center -- H115W.PinM.PSE

PyMOL: preliminary scene implementation

-- view only
-- use RESTORE ORIENTATION xxxxx

code: Text.java, Object2d.java moved from shapes to modelset

bug fix: COMPARE move of group saved in state may not be correct when restored
bug fix: write command doesn't accept parameter sequence IMAGE PNGJ ... (broken in
13.1.14)
bug fix: load APPEND with PDB file loses structure (broken in 13.1.15)
bug fix: restore command broken
bug fix: JavaScript: adding SYNC
bug fix: antialiasing or resizing stray lines problem solved (introduced in 11.0,
08/2006!)
bug fix: "display add" by itself should not do anything
bug fix: Hall translation initialization problem
bug fix: JavaScript reading of old-style JVXL files
bug fix: Gaussian reader not splitting MO set by model
bug fix: polyhedron reading from state
bug fix: connect delete not saved in state
bug fix: rockets not working for alpha polymer (also in 13.0.16)
bug fix: GXL added to carbohydrates
bug fix: show state/anim turns "anim" into "animation"
bug fix: MoldenReader orbitals are not in energy order; use FILTER "NOSORT" to
prevent sorting by energy
bug fix: simultaneous spin/animation broken in 13.1.13
bug fix: MoldenReader fix for file blank lines and g,h,i orbitals - also for
13.0.16
bug fix: COMPARE does not allow nSeconds at beginning, as described in
documentation
bug fix: isosurface VOLUME/AREA SET n cannot return to full array reporting; SET -1
added.
bug fix: isosurface VOLUME/AREA always returns an array, possibly of length 0
bug fix: isosurface molecular/solvent can give inappropriate inner surfaces
bug fix: show selected includes deleted atoms

=============================================================================

JmolVersion="13.1.15"

FEATURE CHANGE: default JPEG quality set to 100 (was 75, which looks crappy)

new feature: select command parameter completion using [TAB] includes variables

new feature: PyMOL-like label offset options:

set labelOffset [sx, sy, sz]

set labelOffset [mode, sx, sy, sz, ax, ay, az]

where

sx,sy,sz are screen coord offsets

-- in Angstroms
-- applied after view rotation
-- sy > 0 LOWERS label
ax,ay,az are xyz position (in Angstroms; applied before view rotation)
mode == 1 indicates xyz position is an offset to the atom position
mode != 1 indicates xyz position is absolute
defaults: mode == 1; ax = ay = az = 0

new feature: CASTEP energy reading

new feature: XCrysDen file reader
new feature: VASP POSCAR reader

new feature: set cartoonLadders -- no bases, like PyMOL

new feature: model CREATE n

-- allows "empty" model creation without atoms
-- n = number of models to create
-- defaults to 1

new feature: "all frames" toolbar button starts/stops PyMOL movies: if(_isMovie){if
(_animating) {animation off}else{animation play}} else {frame *}

new feature: Jmol/JmolData application -I flag accepts input from System.in and
command piping:

type t.spt | jmol -I start Jmol with this script

Note: if you use a pipe, be sure to make "exitJmol" the

last command of the script

Add -o for output to System.out. Without the pipe, we are going to

control Jmol
from a Jmol>
prompt on the command line console

jmol -Io see messages on input console

...messages from Jmol
Jmol> background red;load 1crn.pdb;....
...messages from Jmol
Jmol> exitJmol

Add -n for headless operation (will not exit automatically).

type t.spt | jmol -Ion

Note: if you use a pipe, be sure to make "exitJmol" the

last command of the script

Add -i for silent operation (no writing to System.output).

new feature: dots IGNORE {atom set} ON;

new feature: Jmol or JmolData with -g0x0 and load filter "DORESIZE" will
automatically
resize the image to what is given in the PyMOL file as its default
size:
JmolData -ns "load t.pse filter 'DORESIZE'" -g0x0 -w "PNGJ:t.png"
bug fix: isosurface map property may not reference correct atom
bug fix: set isosurfacekey may not work with slabbing
bug fix: deleting atoms does not remove bioshape rendering
bug fix: isosurface in multi-model context saved in state with wrong model number
bug fix: PyMOL label fix, including fonts
bug fix: PyMOL rockets, nucleic acid rendering
bug fix: write JPG not working in JavaScript
bug fix: isosurface ... map property colors not cleared entirely before next
mapping
bug fix: MSMS reader broken
bug fix: labels lost upon z-shading
bug fix: isosurface property temperature default smoothing broken in 13.1.13.
bug fix: {xxx}.cartoon = {xxx}.temperature.all fails to use correct values (also
backbone, trace, etc.)
bug fix: isosurface translucent level not re-zeroed properly
bug fix: IDTF exporter with translucency fails
bug fix: commands f.sort() and f.reverse() fail.
bug fix: {;...;} syntax does not work in 13.1
bug fix: select dots > 0 does not work
bug fix: JmolData broken

code: PyMOL work; CGO command and class CGO extends DRAW preliminary only;
preliminary putty; fix for putty+sticks issue
code: PyMOL reader localSettings
code: PyMOL putty hack for Cover1.pse removed; colix index error fixed
code: PyMOL slab and depth; better field of view; even better zslab/zdepth
code: PyMOL reader "backbone" (really a trace -- fixed width?)
code: PyMOL reader isosurface solvent
code: PyMOL reader and full surfaces, mixed bigEndian/littleEndian Pickle reading
code: PyMOL reader: cartoon_ladder_mode approximation as cartoons
code: PyMOL reader: includes cartoon type 1,4,7 -> trace
code: String JmolViewer.runScript(String script) runs script immediately and
returns output buffer
code: continued work on PyMOL PSE file reader
code: simplification of JmolViewer interface and access to global parameters:

// several; methods were deprecated and removed in 13.1.15. All are accessible
via "getXxxx" methods:

abstract public float getFloat(int tok);

abstract public int getInt(int tok);
abstract public boolean getBoolean(int tok);

//abstract public int getAnimationFps(); see getInt(T.animationFps)

//abstract public boolean getShowHydrogens(); see getBoolean(T.showhydrogens)
//abstract public boolean getShowMeasurements(); see
getBoolean(T.showmeasurements)
//abstract public boolean getAxesOrientationRasmol(); see
getBoolean(T.axesorientationrasmol)
//abstract public int getPercentVdwAtom(); see getInt(T.percentvdwatom)
//abstract public boolean getAutoBond(); see getBoolean(T.autobond))
//abstract public boolean showModelSetDownload(); deprecated -- was just "true"

=============================================================================

JmolVersion="13.1.14"

new feature: JVXL vertex-only data encoding "none" allows hand-coding of JVXL files

new feature: isosurface efvet reader data "0" is "indicated colors"

-- isosurface "test.efvet" 0

JavaScript: WebGL fix involving Collections.list calling ArrayList.add()

JavaScript: disambiguation of Mesh()
JavaScript: changing to utf-8 String nonbinary reading of .po files
JavaScript: localization working

code: cleaning up of Escape and checks for array types

code: JavaScript does not need a visible canvas to create images -- could allow for
"headless" JS operation

bug fix: isosurface boundbox plane ....

bug fix: isosurface boundbox {pt1} {pt2} plane ...
bug fix: JVXL 1.0 format reading broken
bug fix: MOL2 reader not properly assigning element symbols
bug fix: isosurface slab translucent broken when saved in state
bug fix: isosurface slab translucent mesh broken when saved in state
bug fix: JavaScript minimization fix
bug fix: sync socket connections not working
bug fix: "navigate percent" broken
bug fix: isosurface area/volume broken
bug fix: JavaScript WRITE IMAGE with HTML5 does not allow change of width or height
bug fix: WRITE PNGJ does not allow sizing of image
bug fix: backbone/spine defs do not take into account phosphorylated proteins.
Better:
"@backbone protein&(_a>=1&_a<6|_a>=64&_a<72)|nucleic&(_a>=6&_a<14|_a>=72)",
 "@spine protein&_a>=1&_a<4|nucleic&_a>=6&_a<14&_a!=12",
bug fix: getProperty fileInfo fixed and documented
bug fix: assign atom does not update selections for elements
bug fix: FileDropper broken
bug fix: LcaoCartoon "-sp3d" not working
bug fix: PyMOL PSE files not accessible by Jmol app File...Open or drag/drop
bug fix: incorrect calculation of RMSD for COMPARE and SMILES
bug fix: ModelKit menu "SHIFT to rotate" should read "ALT to rotate"
bug fix: starting applet console takes two clicks
bug fix: JavaScript SMILES bug (String.replaceAll() does not work
bug fix: JavaScript LOOP command not implemented

=============================================================================

JmolVersion="13.1.13"

FEATURE CHANGE: multiple applets no longer share the same lighting space

new feature: animation DISPLAY {atomset}

- applies a filter to a running animation to display only a certain set of
atoms.
- for example:
load test.pse
animation display {act_site} // defined in test.pse

new feature: animation MORPH n

- where n is a number of frames to be inserted between trajectories
- requires previous LOAD TRAJECTORY
or the loading of a PyMOL PSE file having a movie (automatically a
trajectory)
- Jmol will do a linear morph as the animation runs.
- for example:
load test.pse
animation morph 3
- could be used for a linear morph between just two structures:
load trajectory "test1.pdb" "test2.pdb"
animation morph 32 // animation will run 33 frames

new feature: frame -x.y

- negative decimals indicate a linear morph is requested between two
trajectory frames.
- for example:
load test.pse
frame -3.5

new feature: set celShading TRUE -- produces cel shading effect

- see http://en.wikipedia.org/wiki/Cel_shading
- introduced by N David Brown

new Feature: Experimenting with ellipsoid {atom set} and ellipsoid $isosurfaceID

new feature: PyMOL PSE reader enhancements -- labels, simple surfaces, measures

new feature: isosurface xxxx MAP property COLOR

-- allows inheritance of color from underlying atom (as in PyMOL)

new feature: UHBD grid file reader

new feature: DelPhi grid file reader
new feature: load =xxx/ where xxx is a database code that can be set up in the
future by a user.
-- currently including mp MaterialsProject
http://www.materialsproject.org/materials/%FILE/cif
-- along with ligand, nci, nmr, pdb, pubchem
-- see JmolConstants.databases for the full list.
-- note that nci can take an additional tag such as /names after the name, and
pubchem can take one before it:

load =mp/1
load =nci/caffeine
load =pubchem/caffeine
load =pubchem/cid/2345
print(load('=nci/caffeine/names'))

bug fix: set picking IDENT when picking is already ident can cancel a pending
measurement
bug fix: applet does not refresh when mouse exits with pending measurement
bug fix: labels within fog should be hidden
bug fix: load CENTROID does not always work -- wrong implicit normalization flag
(was -1 instead of 1)
bug fix: property_xxx does not work (since 10/3/12, 13.1.7)
bug fix: The "show history" command is supposed to clear out the "show history"
command
itself, but only if it is a top-level command (from the console),
but it does more than that if it is part of script("show history").
Probably true with all recent versions of Jmol.
bug fix: isosurface binary file reading (MRC, CCP4, O, binary PMESH, etc.) broken
bug fix: JavaScript: zoomTo [seconds > 0]... and restore rotation|orientation
[name] [seconds > 0] not waiting

code: Refactoring class names to reduce JSmol JavaScript footprint

ScriptVariable --> SV
Token --> T
BitSet --> BS
BitSetUtil --> BSUtil
Colix --> C
Point3f --> P3
Point3fi --> P3i
StringXBuilder --> SB
Vector3f --> V3
JmolConstants --> JC

code: shader functions removed from Colix; Shader class made nonstatic
code: refactored to allow scriptless JavaScript. (reduces initial core code load
size by 25%, to 2.5Mb)

=============================================================================

version="13.1.12"

new feature: PDB reading of X-PLOR using hybrid-36 and NAMD files using hex
-- see https://www.schrodinger.com/AcrobatFile.php?
type=supportdocs&type2=&ident=530
-- see http://cci.lbl.gov/cctbx_sources/iotbx/pdb/hybrid_36.py

new feature: load xxx.pdb filter "TYPE i,n"

-- loads custom text fields into the "atomType" property of an atom upon
customized PDB file loading
 where i is the number of the column (starting with 1) and n is the number of
columns
-- text is trimmed
-- e.g. load xxx.pdb filter "TYPE 73,4" loads four characters starting at column
73 as "atomType" (segID)
-- to convert to a numerical value, convert that to .property_foo:
load xxx.pdb filter "type 22,4"; {*}.property_seqNo = {*}.atomType

new feature: PDB filter "TYPE 73,4=xxx"

-- loads four characters starting at column 73 (1-based) as "atomType"
-- loads only those atoms with atom types starting with "xxx"

new feature: axes labels "a" "b" "c" "xxx" where "xxx" is the label for the origin

bug fix: PDB file reading of remediated 1A7Y and 1E9W error due to too many CONECT
bonds
-- now reads HEADER columns 63-66 for 4-digit PDB ID.
-- only if this ID is absent will the number of CONECT bonds be checked in
decision to autobond

bug fix/update: revision of the pages that make the About menu (application) in
each language.
-- Some changes that had been formerly applied to the English page are now in all.
(Removal of copyright date in text)
-- All About_xx.html files are now encoded and saved in UTF-8 w/o BOM,
except Chinese which is in GB2312/GB18030.
-- Extended characters in tr and zh that had become corrupt across revisions were
restored from old ones.
-- Several html header tags updated or added (html5 doctype, charset, lang)
-- Hopefully all will display correctly after these changes!

JavaScript: fix for SMILES matcher and compare({*},{*},"isomer")

-- j2s reminder: Can't use Java new int[n][]; must use
org.jmol.util.ArrayUtil.newInt2(n)
JavaScript: going to Float64Array for all noninteger arrays -- all numbers double
Note that this could cause differences with Jmol, but I think we will have to
live with that.
The problem was with (new Float32Array([13.48]))[0] != 13.48. So instead of
trying to force
floats, it seems to make more sense to me to force doubles, using Float64Array
instead of Float32Array.
Thanks given to Ira Hanson for clearing this up for me.
JavaScript: JSmol writes PNG, PNGJ, JMOL, ZIP files from a web page
JavaScript: JSmol writes text files from a web page

=============================================================================

version="13.1.11"

new feature: Jmol app "recent files" recognizes if file was drag-dropped or opened
via "File Open"
new feature: color cartoons red blue
-- front/back colors
-- preliminary - only for hermiteLevel = 0, not cartoonFancy
-- a bit rough at the edges
-- not in state

bug fix: 13.1 does not calculate partial charges (mark/reset fault in reading
resource files)
bug fix: MOPAC2012 files not recognized
bug fix: patch 3581394 - small fixes for cartoon meshes
bug fix: 13.1.8 does not display translucent bonds when only bonds are translucent
JavaScript: flat cartoons for WebGL using mesh
JavaScript: adds XML model file readers
-- tested: VASP, XODYDATA, CML, Chem3D, MolPro, XSD

code: refactoring for JavaScript popup/modelkit menus

code: GT optimization, refactoring
code: Naga sockets upgrade to Naga-3_0. (MolecularPlayground and jsonKiosk)

=============================================================================

version="13.1.10"

FEATURE CHANGE: set perspectiveMode removed

-- nonlinear version 10 perspective mode no longer supported

bug fix: !quit was not stopping animation and vibration

bug fix: slowed zoomTo in Java version of 13.1.9
bug fix: PDB occupancies for first atoms may be 0.0 instead of 1.0 (broken in 11.7)
bug fix: select *W does not work
bug fix: setEllipsoid... options not implemented for nonthermal ellipsoids in 13.0
or 13.1
bug fix: nonthermal ellipsoids broken in 13.1.

JavaScript: !quit and navigation enabled

JavaScript: script queue enabled
JavaScript: move thread implemented; needs navigation threads

code: JmolApplet0_Navigate.jar and JmolApplet0_Parallel.jar added

code: Navigator separated from TransformManager11
code: TransformManager10 removed
code: TransformManager11 combined with TransformManager

=============================================================================

version=13.1.9

new feature: MO or (ISOSURFACE MO) DENSITY

-- electron density
-- same as MO [1] SQUARED
new feature: MO HOMO|LUMO|NEXT|PREV|[c1 n2 c2 n2...] SQUARED
-- Squares wave functions as it combines them.
-- That is, displays the collective electron density (if occupied)
-- if [...] is not given, groups orbitals by energy
-- examples:
load c6h6.smol;mo homo squared // displays symmetric squared sum of two
degenerate orbitals
load co2.smol; mo homo squared // displays cylindrical electron density
mo next squared // lumo, provided homo was just displayed

bug fix: Molden reader tweaks

bug fix: Jmol application toolbar picking tool should not select none
bug fix: ellipsoid rendering fails
bug fix: translucent echo oddities in Jmol 13.1.8
bug fix: lost volume rendering in 13.1.8
bug fix: CASTEP density reader fails to reset origin to 0 0 0 in mapping
bug fix: UTF files with BOM (byte order marker) present not read correctly
bug fix: UTF files within GZIP or ZIP files not read correctly
bug fix: set picking draw no longer works in Jmol 13.0 or 13.1
bug fix: translucent echo backgrounds lost in 13.1.8
bug fix: select resno=@{n+3} fails in 12.2, 13.0, and 13.1
bug fix: isosurface AtomicOrbital broken in 13.1.8

JavaScript: removing ambiguity in AtomObject in setColix(short, int, int) and (int,

short, int)
JavaScript: binary Spartan SMOL reader enabled
- nice IEEE calculator: http://www.merlyn.demon.co.uk/js-exact.htm#DW4
JavaScript: delay, hover, animation, vibration, moveto, spin, timeout
JavaScript: full binary loading for JavaScript -- tested only in Firefox, but
specifically
designed for Chrome's insistence that synchronized AJAX processes must not be
binary
JavaScript: base64 translation of encoded binary strings from JS file reading
prefix: ";base64," initiates decoding.
JavaScript: com.json JSON package removed due to licensing issues
JavaScript: JSmol -- all references to InputStream.read(byte[]) -->
InputStream.read(byte[], 0, len)
to speed file reading processing
JavaScript: JSmol -- float[].clone(), int[].clone() not supported in Java2Script
JavaScript: java.text.DateFormat not supported in Java2Script
JavaScript: Note -- org.jmol.adapter.smarter.Atom is not fully cloned
(anisoBorU and ellipsoid are not copied
and their values must be considered "final")

code: adding quotes to above properties allows them to be used in JavaScript;

j2sNative in JmolConstants.java
code: refactoring org.jmol.util into org.jmol.io and org.jmol.io2

=============================================================================

version=13.1.8

new feature: much better text rendering using 3-bit translucency

bug fix: boundbox $pmeshID, center $pmeshID, and zoomto $pmeshID not implemented
bug fix: stronger (bold) frame labels
bug fix: no automatic change to bold for antialiasDisplay or PovRAY
bug fix: try/catch not working when embedded in another context
bug fix: JmolData not producing output for PRINT commands
bug fix: JmolData setting haveDisplay true, then failing to get mouse manager
bug fix: MRC file reader not setting default cutoff correctly
bug fix: (13.1 only) MRC/DNS6 file readers fail
bug fix: MRC surface file reader with symmetry error
bug fix: (13.1 only) minimization broken

code: clearing font cache upon zap.

code: HTML5-only JavaScript full text working
code: HTML5-only JavaScript version working

=============================================================================

version=13.1.7

FEATURE CHANGE: getProperty isosurfaceInfo no longer returns vertex data

new feature: getProperty isosurfaceData returns vertex data
new feature: set cartoonFancy -- creates elliptical ribbon for cartoons
-- if ribbonAspectRatio is its default value of 16, it is reset to 4 while
cartoonFancy = true.

bug fix: (13.1 only) reading of states with select BONDS fails to select bonds
broken in 13.1.6
bug fix: (13.1 only) centered/right-aligned text only aligned after first line
bug fix: export WRL missing various objects requiring transformMatrixInv
bug fix: export may be missing protein cartoon turn
bug fix: set ribbonAspectRatio improperly widens ribbon
bug fix: zShadePower should not be static (affecting all applets/Jmol application
frames)
bug fix: write OBJ xxx.obj not working (but write xxx.obj is fine)
bug fix: cartoons (with hermiteLevel > 1) adjusted to have smooth
normals between segments (Alexander Rose)
also, hermiteLevel >= 6 now gives ellipse cross-section
recommended settings: set hermiteLevel 6;set ribbonAspectRatio 4
bug fix: JmolControls.js had broken radio buttons
bug fix: DRAW {x y z} "title" can fail in multimodel cases with translucency

=============================================================================

version=13.1.6

new feature: showTiming

new feature: CIF reader reads assembly information

-- load =1vif.cif filter "ASSEMBLY 1"
-- load =1vif.cif filter "ASSEMBLY 1;$A" # just label_asym_id A
-- load =1vif.cif filter "ASSEMBLY 1;!$C" # just label_asym_id values not C
new feature: LOAD "xxx.cif" APPEND "appendedData" @x
-- specifically for CIF files, reads a CIF file, appending string in variable
-- intentionally not documented.
-- feature particularly for RCSB (John Westbrook), so, for example:

Var x = load("test.txt")
load "1vif-early.cif" append "appendedData" @x FILTER "assembly 1;$A"

-- or in one line:
load "1vif-early.cif" append "appendedData" @{load("test.txt")} FILTER
"assembly 1;$A"
-- where, perhaps, x =

_pdbx_struct_assembly_gen.assembly_id 1
_pdbx_struct_assembly_gen.oper_expression 1,2,3,4
_pdbx_struct_assembly_gen.asym_id_list A,B,C
#
loop_
_pdbx_struct_oper_list.id
_pdbx_struct_oper_list.symmetry_operation
1 x,y,z
2 y,x,-z+1
3 -x+1,-y+1,z
4 -y+1,-x+1,-z+1
#

new feature: LOAD "xxx.cif" APPEND DATA "appendedData" .... end "appendedData"
 -- specifically for CIF files, reads a CIF file, appending string in lines of
script
-- intentionally not documented
-- most important for saving the state:

load "1vif-early.cif" append data "appendedData"

_pdbx_struct_assembly_gen.assembly_id 1
_pdbx_struct_assembly_gen.oper_expression 1,2,3,4
_pdbx_struct_assembly_gen.asym_id_list A,B,C
#
loop_
_pdbx_struct_oper_list.id
_pdbx_struct_oper_list.symmetry_operation
1 x,y,z
2 y,x,-z+1
3 -x+1,-y+1,z
4 -y+1,-x+1,-z+1
#
end "appendedData" FILTER "assembly 1;$A"

-- option reserved to allow different data names for different purposes

-- not general yet -- specific to CIF reader.

bug fix: PDB 4B2Q, with faulty (incomplete) REMARK 350 not read

code: successfully refactored for JavaScript

(see http://chemapps.stolaf.edu/jmol/jsmol-10-1/jsmol2.htm)
-- note that all code development is done in Jmol, then
Java src code is transferred to JSmol project

-- adding:
javax.util.BitSet
javax.util.StringXBuilder
-- streamlining:
javax.vecmath...
-- removed all references to StringBuffer
-- StringXBuilder allows optimization of performance in JavaScript
-- workaround for Java2Script compiler bug setting "char x;" to 0
-- Java2Script compiler is not distinguishing int[] from float[] when
creating the array
-- StringXBuilder takes care of adding ".0" to floats and doubles, but
we need to be on the lookout for not places where we are constructing
a string where the difference between an int and a float is significant.
-- optimize class hierarchy return by cataloging classes
as org_jmol_xxxx in addition to org.jmol.xxxx
-- tie in graphics on JavaScript side
-- add fonts
-- add "billboard" objects such as labels, 3D echos, etc.
-- add 2D echos
-- ultimately write an asynchronous version of JSmol

code: org.jmol.jvxl.readers classes accessed reflexively (for JavaScript

optimization)
code: JSmol classes incorporated into Jmol code -- org.jmol.awtjs,
org.jmol.appletjs, org.jmol.exportjs
code: refactored for JavaScript (mostly removing ambiguity in method names)

=============================================================================
version=13.1.5

bug fix: CASTEP PHONON files not loading

code: refactored for JavaScript

=============================================================================

version=13.1.4

new feature: ISOSURFACE PLANE ... MAP ... LATTICE {i j k} [volume data]
-- allows periodic volume data to be mapped to a plane
based on a specified translational lattice
-- for example: isosurface plane x=2 map LATTICE {1 2 2} "data.dat"

new feature: POLYHEDRA {atom1} to {atoms_including_atom1}

-- polyhedra with or without central atom, but with a reference atom

bug fix: translate selected x ... bug

bug fix: ISOSURFACE saving in state broken 7/30/12 in 13.0.RC3

bug fix: simple isosurface PLANE not saved in state
bug fix: isosurface command with MAP from state when saved to state may fail
bug fix: 13.1.2 offsets label positions incorrectly

code: refactored for JavaScript

=============================================================================

version=13.1.3

bug fix: 13.1.2 breaks loading of ZIP files

bug fix: CUBE reader reading atom Z numbers as partial charge
bug fix: 13.1.2 breaks LOAD ?

=============================================================================

version=13.1.2

new feature: cache ADD "filename"

-- adds a file into the memory cache as a set of bytes
new feature: cache REMOVE "filename"|ALL
-- removes a file from the cache
new feature: show cache
-- displays the cache as an array
new feature: cache() function
-- returns the cache as an associative array {filename: nBytes, filename:
nbytes,...}
new feature: write INLINE "xxxx" "filename"
for example: write INLINE "testing" "myfile.txt"
for example: write INLINE @{load("$caffeine")} "caffeine.mol"
new feature: set defaultDropScript for drag-drop and File|Open

bug fix: translate x 0 does not recenter the model in the window
bug fix: PDB polymers of length 1 allow size to be set and appear {visible} but are
not
bug fix: OPEN dialog doesn't allow for no PDB cartoons.
bug fix: open dialog for 1-residue PDB files does not show atoms.
bug fix: pngj storage of Spartan directory zip files or Spartan directories cannot
be read
because the PNGJ files created do not contain the necessary files from the
directory

code: (JmolViewer) public void cacheFile(String fileName, byte[] bytes)

-- allows a mechanism for applets or embedding apps to deliver file content as
bytes
-- for applets, first getPropertyAsJavaObject("Viewer")
code: refactored for Java2Script due to inner class bug there.

=============================================================================

version=13.0.1

APPLET:
-- a new OOP JavaScript interface (Jmol-JSO)
allowing nonJava options such as ChemDoodle and GLmol
as well as JME/JSpecView connectivity
-- JmolData full "headless" operation for server-side processing

BIOPHYSICS:
-- COMPARE command

FILE READING:
-- reading of JCAMP-DX files having structure/spectra assignment data
using ##$MODELS and ##$PEAKS (see http://chemapps.stolaf.edu/jmol/jspecview)
-- Gaussian log reading of Natural Transition Orbitals
-- automatic PNGJ file caching for immensely faster loading of PNGJ files from
remote servers

FILE WRITING:
-- write PNGJ files encapsulate all model file data into one PNG file
-- write image 400 400 PNGJ "http://....." POSTs JMOL or IMAGE or structure to
a server as application/octet-stream
-- write MOL adds partial charge data as > <JMOL_PARTIAL_CHARGES> in SDF format
-- multiple-scene PNGJ files allowing minimal or full data loading and scripted
animations

ISOSURFACES:
-- isosurface caching
-- isosurface MOVE [[...matrix4f...]] moves/rotates an isosurface (for the state)

MINIMIZATION:
-- MMFF94/UFF minimization and energy calculation

MOLECULAR DATA:
-- show CHEMICAL
-- show NMR

MOLECULAR PLAYGROUND:
-- MolecularPlayground -- remote status and remote control

SOLID-STATE PHYSICS:
-- solid state physics support

SPECTROSCOPY:
-- integration of JSpecView into Jmol, including 2D spectral display and
manipulation
STRUCTURE SEARCHING:
-- extended Jmol SMARTS searching
-- PubChem search for name (which can be a CAS number), cid, or SMILES using ":"

=============================================================================

version=13.0.RC7_dev

bug fix: isosurface CAVITY not saved in state

=============================================================================

version=13.0.RC6

bug fix: isosurface CAVITY not saved in state

bug fix: Gaussian reader not reading "AO basis set in the form of general basis
input" properly ("Gen" keyword)
bug fix: Gaussian reader not reading "7D 0" correctly
bug fix: Trajectories still broken for PDB files

code: all import foo.*; removed, specified

=============================================================================

version=13.0.RC5

bug fix: broke trajectories in 13.0.RC4

=============================================================================

version=13.0.RC4

new feature: write SCENE PNG|PNGJ "xxxx.spt" option to create PNG or PNGJ files
(same file, just different extension)
new feature: "menu" as sole contents of a script pops up the context menu
-- joins category of special commands, including "exit" "pause" and "quit"

bug fix: load append TRAJECTORY (upper case) fails

bug fix: load append trajectory "$mannose" fails (loads two models)
bug fix: load trajectory "maleic.cif" fails with cryptic error message (not
appropriate for trajectory loading)
bug fix: undocumented and inaccurate CALCULATE VOLUME removed

=============================================================================

version=13.0.RC3

new feature: automatic PNGJ file caching for immensely faster loading
new feature: write MOL adds partial charge data as > <JMOL_PARTIAL_CHARGES> in SDF
format
new feature: isosurface CACHE <surface creation parameters> ....
-- parameter CACHE along with isosurface creation or alone instructs Jmol to
immediately create JVXL data for the specified surface and to load that data
instead.
The surface remains in memory (in this version of Jmol) can can be used again
using cache://isosurface_<ID> where <ID> is the isosurface ID such as
"isosurface1".
-- The command ISOSURFACE CACHE alone will cache the current isosurface
 -- If the cache is no longer needed, then RESET CACHE will release the memory used
to hold the JVXL data for the isosurface
-- The result should be essentially equivalent to the original command.
(It is recommended that the original be a relatively simple command, because
not all nuances
of an isosurface may be stored in the JVXL data.)
-- THIS OPTION IS NOT COMPATIBLE WITH SAVING THE STATE AS AN SPT FILE.
-- Instead, one needs to save the state in PNGJ or JMOL format, where the cached
isosurface
can be reloaded from a file saved in the PNGJ or JMOL zip directory

bug fix: load a model, then load append TRAJECTORY -- will fail
bug fix: load APPEND xxx where xxx is FILE, INLINE, SMILES, TRAJECTORY, MODEL
all save incorrect LOAD command in state
bug fix: shelx reader (.res) not assigning space group name or applying
normalization

=============================================================================

version=13.0.RC2

bug fix: isosurface molecular producing artifacts

bug fix: isosurface select {...} molecular not excluding all other atoms for
troughs
new feature: Gaussian log reading of Natural Transition Orbitals
new feature: isosurface MOVE [[...matrix4f...]] moves/rotates an isosurface (for
the state)

bug fix: isosurface moved by atom connection not saved correctly in state
bug fix: isosurface SET n not read properly from JVXL file.
ant fix: changing the way Jmol.properties is handled vis-a-vis # and underscores
bug fix: isosurface SOLVENT producing artifacts --- needed minimum resolution
bug fix: isosurface with selected set not delivering just those vertices for within
distance calc
bug fix: isosurface CONNECT in documentation but never implemented
bug fix: isosurface SET n not saved in state or JVXL file.
bug fix: Gaussian reader fails for 2-digit basis orbital names such as "12XX"
bug fix: PNGJ creation not handling same-file or same-name issues.
bug fix: isosurface SOLVENT producing cavity-like artifacts
bug fix: SCENE writing with toggle (pause scene 2 ... pause scene 2) in error
bug fix: SCENE min spt script needs wrapping by pathForAllFiles
bug fix: isosurface MINSET or SET not compatible with SLAB
bug fix: show $d1 where d1 is a DRAW object broken
bug fix: calculate hydrogens incorrect for proteins

=============================================================================

version=13.0.RC1

-- a new OOP JavaScript interface allowing nonJava options and JME/JSpecView

connectivity
-- MMFF94/UFF minimization and energy calculation
-- integration of JSpecView into Jmol, including 2D spectral display and
manipulation
-- reading of JCAMP-DX files having structure/spectra assignment data
##$MODELS and ##$PEAKS (see http://chemapps.stolaf.edu/jmol/jspecview)
-- multiple-scene PNGJ files allowing minimal or full data loading and scripted
animations
-- write PNGJ files encapsulate all model file data into one PNG file
-- extended Jmol SMARTS searching
-- show CHEMICAL
-- show NMR
-- solid state physics support
-- MolecularPlayground -- remote status and remote control
-- COMPARE command
-- JmolData full "headless" operation for server-side processing
-- PubChem search for name (which can be a CAS number), cid, or SMILES using ":"
-- isosurface caching
-- write image 400 400 PNGJ "http://....." POSTs JMOL or IMAGE or structure to
a server as application/octet-stream

=============================================================================

version=12.3.33 (13.0.RC1)

new feature: full JSpecView support for NMR

-- integration, peak listing, measurements
-- printing with peak measurements
new feature: measure(a b "minArray")
-- measures minimum distance from atom set a to atom set b atom by atom
-- return array with number of elements corresponding to the number of selected
atoms
-- for example: {1.1}.property_distTo12 = measure({1.1}, {1.2} "minArray"); color
property_distTo12
new feature: {x}.property_d = [....]
-- allows for [....] to have length of the number of atoms in {x}
in which case the values are assigned on a 1:1 basis
new feature: PDB reader reads gromacs-created "pdb_wide_format" files
and also automatically reads PQR based on gromacs REMARK

bug fix: select within(1.0, withinallmodels, 1.1) and 1.2 causes exception
bug fix: script xxx(yyy).spt broken

=============================================================================

version=12.3.32

FEATURE CHANGE: LOAD "myfile.xxx" with no additional parameters

where xxx is "png" or "pngj" or "spt"
now assumes these are scripts and runs SCRIPT "myfile.spt" instead

new feature: write SCENE "xxxx.spt"

-- creates pngj files
-- using "xxxx.png" will STILL USE "xxxx.spt" but will create PNGJ files with
".png" extensions
-- scene creation with linked PNGJ files
-- xxxx.spt should include "pause scene n" commands, which are then
used to separate the script into separate scenes. "n" must be an integer.
-- Two files are created for each scene (pngj unles:
xxxx_scene_n.min.pngj very small; does not contain anything more than
an image, JmolManifest.spt, and scene.spt
xxxx_scene_n.all.pngj adds all necessary files, plus script.spt
-- Either of these files can be used, but if x.min.pngj is used,
then x.all.pngj needs to be present as well in the same directory.

new feature: drawHover displays ID for isosurface and reports to hoverCallback

new feature: load "$$xxxxx" loads 2D version, not 3D (used for JmolData connection
with JME)
 -- basically, use of two $ signs results in drop of "&get3d=True" from NCI call

bug fix: compiler not synchronized; allows jmolEvaluate() to fail if two threads
access it simultaneously
bug fix: getproperty isosurface after a "no-surface" isosurface call like load
$water;isosurface sasurface fails
bug fix: color for hbonds/ssbonds backbone incorrect

=============================================================================

version=12.3.31

bug fix: isosurface plane ... within ... map ... fails
bug fix: write broken in 12.3.30

=============================================================================

version=12.3.30

new feature: atom properties sx, sy, sz, and sxyz -- screen coordinates
new feature: app flag -r restricts file access
-- like -R, but allows reading of ".spt" files
new feature: load("http://.....?POST?_PNGJBIN_")
-- accompanies load("http://....?POST?_PNG_") and load("http://....?POST?_PNGJ_")
-- sends PNGJ image to server as byte array instead of as application/octet-
stream
instead of Base64-encoded string and application/x-www-form-urlencoded
-- return value is whatever server is set up to send
new feature: select within(distance, $drawID)

bug fix: isosurface plane... map property temperature not working

bug fix: PNG files written by Jmol from 12.3.7 - 12.3.29 have incorrect
checksum. Browsers do not seem to care, but Java does
when loading a background image in Jmol!
bug fix: background image NONE fails
bug fix: if(...) statement (no braces) broken in 12.3.21

=============================================================================

version=12.3.29

new feature: (JmolCore.js/JmolApplet.js/JmolCD.js/JmolApi.js)

-- changes "useChemDoodleOnly" to "disableJmol"
in preparation for non-ChemDoodle plug-ins similar to JmolCD.js
-- allows for default values for Info
-- adds Info.src
-- similar to src in an <image src="xxx.png" /> tag
-- turned into LOAD "xxx.png"
-- more efficient coding
new feature: set MESHSCALE (default 1) also allows isosurface/mo mesh scaling
-- was DOTSCALE in 12.3.26, but that is not appropriate
new feature: Mopac archive reader, including internal coord. defs
-- use FILTER "NOCENTER" to NOT center atoms in unit cell
-- use CENTROID for complete molecules with centroids within unit cell
-- use PACKED CENTROID for complete molecules with any atoms within unit cell
-- properties stored in auxiliaryInfo
use getProperty auxiliaryInfo or x = getProperty("auxiliaryInfo".foo) to
retrieve
new feature: set pathForAllFiles "..."
 -- all files, local or remote, will be taken from the indicated path
-- the indicated path may be a zip file entry (ending with "|")
-- automatically reset to '' in case of an unrecoverable error in execution
-- used for creating JMOL files containing user scripts instead of a state
-- disallows all writing and image creation
-- scripts including prompts to read wildcard files (for example, "load ?")
will still prompt for those and read them properly
new feature: write SCRIPT ["scriptFileName", "filename2","filename3",...] PNGJ|
JMOL...
-- syntax is WRITE SCRIPT followed by an array of file names
then whatever else is necessary to create the PNGJ or JMOL file
-- for example: write script ["wind.spt"] test.jmol
-- Creates a single PNGJ or JMOL file that instead of containing the state
contains the script and additional files listed by the user.
The first script is run, and it is presumed that the other files are
needed for full execution of that script.
-- Allows for creating PNGJ and JMOL files that run as animations, not just final
states.
-- Jmol will automatically add any files current to the state,
but other files not indicated by the state (script files especially)
required for the script to run need to be indicated by the user.
-- When the script is executed, pathForAllFiles is set to the zip file
itself. Thus, even scripts containing references such as "script2.spt" or
"=xxxx"
can be run, provided the user supplies script2.spt xxxx.pdb.gz as one of the
required filenames.
-- Note that if a file is saved locally using LOAD =xxxx AS t.pdb, Jmol will
automatically use
the local file reference to t.pdb, not the RCSB reference.
-- If the file is loaded using only LOAD =xxxx, then Jmol will reload the
remote file and store it in the PNGJ/JMOL file as xxxx.pdb.gz.

bug fix: Jmol 12.3.28 breaks writing JMOL/PNGJ files

-- Jmol 12.3.28 release DELETED
bug fix: modelkit mode creating atoms after load "@x" fails
bug fix: script javascript:xxxx() broken for Jmol object javascript
bug fix: JmolCore.js fix for getPropertyAsArray
bug fix: draw arrows not adjustable using set picking draw
bug fix: Exception for select within(molecule,...) when atoms have been deleted

=============================================================================

version=12.3.28

DELETED 6/10/2012 due to breaking of JMOL/PNGJ format

new feature: isosurface ... map PERIODIC ...

-- allows mapping grid-based data beyond the unit cell defining its grid
new feature: write VIBRATION n
-- writes 20 * n frames
-- n periods
-- some issues with first frame and value of n
new feature: load PACKED CENTROID
-- only complete molecules having one or more atoms within or on the face of the
unit cell
-- may not preserve # of atoms of unit cell
-- reverts to simple PACKED if this is a single-molecule solid (such as diamond)
new feature: unitcell $isosurfaceID
new feature: unitcell [{center}, {a}, {b}, {c}]
 -- sets unit cell for current model only
new feature: "plot data" command by itself opens a new frame with just one atom in
it, at (0,0,0)
new feature: isosurface SLAB BRILLOUIN (or WIGNERSEITZ)
-- transposes an isosurface into the Brillouin-zone/Wigner-Seitz unit cell
-- based on the isosurface's vectors if there is no unit cell for this model.
-- for creating isosurfaces of Fermi surfaces

bug fix: LOAD with SPACEGROUP or RANGE or UNITCELL should default to {555 555 -1}
(packed) lattice
bug fix: JVXL reading of mapped data does not use file's rendering option for
lighting
bug fix: default measure dotted lines are too thin for export
bug fix: measures not offset correctly when given width in line.

=============================================================================

version=12.3.27

new feature: [menu] vibration [*,/] 2

new feature: XSF isosurface reader
new feature: load CENTROID
-- only complete molecules having centroid in unit cell
-- preserves # of atoms of unit cell

bug fix: write PNGJ broken in 12.3.26

bug fix: 12.3.26 breaks Jmol/JspecView connection
bug fix: draw pointgroup scale x.x -- changing x.x does not revise point group
bug fix: reading of JVXL-version 1 (nonXML) files does not display colors
bug fix: translate y 10 works, but translate Y 10 does not

=============================================================================

version=12.3.26

new feature: Jmol SMARTS searching can include full Jmol selection syntax within
an atom primitive using the "atomType" option and "select:":

load caffeine.xyz
print {*}.find('{c}$(select _N and connected(2, _C))')

new feature: model ID "xxx" (or frame ID....)

-- sets the model's ID to "xxx"
-- can be used to switch to that model using model "xxx"
-- can be targeted file-specifically using "filename#xxx"
-- if two models have the same ID and no filename is given,
then the first model found becomes the current model
-- used for correlating non-Jmol synced applets
new feature: script "t.spt"(...variables...)
-- quotes are optional if file name does not include " " or "("
-- "script" is optional if file name is quoted or ends with ".spt"
-- allows passing variables to a script much like a function call
-- variables will be in VAR named "_arguments" within that script (like
JavaScript)
-- _arguments, like all arrays in Jmol, is 1-based, 0-terminated (unlike
JavaScript)
-- _arguments is unsettable by the user
-- for standard script functions, _arguments will be []
 -- for example, if test.spt is simply "show _arguments", then
load $caffeine
test.spt({*}, {*}.xyz ,35, [1,2,3,4])

will output:

_arguments = [({0:23}),{-0.086670786 -0.02787502 5.6667876E-4},35,[1,2,3,4]]

new feature: set forcefield "UFF" or "MMFF"

-- default is MMFF
-- automatically switches to UFF if atom types cannot be set
-- minimizationCallback reports actual force field used

new feature: set energyUnits kJ|kcal

new feature: antialiased display and image creation uses larger mesh scaling for
cleaner look

code: adding empirical rules to MMFF94 calculation

checkmm.spt;checkAllEnergies

checking calculated energies for 761 models

1 COMKAQ E= -7.3250003 Eref= -7.6177 diff= 0.2926998
2 DUVHUX10 E= 64.759995 Eref= 64.082855 diff= 0.6771393
3 FORJIF E= 35.978 Eref= 35.833878 diff= 0.14412308
4 JADLIJ E= 25.104 Eref= 24.7038 diff= 0.4001999
5 PHOSLA10 E= 111.232994 Eref= 112.07078 diff= 0.8377838
6 PHOSLB10 E= -93.479004 Eref= -92.64081 diff= 0.8381958

for 761 atoms, 6 have energy differences outside the range -0.1 to 0.1
with a standard deviation of 0.05309403

bug fix: nested SMARTS strings can give incorrect response

load data "mol"
C:/jmol-dev/bobtest/t6.mol
__Jmol-12_05191218593D 1 1.00000 0.00000 0
Jmol version 12.3.26 2012-05-19 18:34 EXTRACT: ({0 3 4})
3 2 0 0 0 0 1 V2000
2.89480 4.81990 0.01710 N 0 0 0 0 0 0
3.52580 2.75730 -0.17290 N 0 0 0 0 0 0
3.94370 4.03730 -0.25710 C 0 0 0 0 0 0
1 3 2 0 0 0
2 3 1 0 0 0
M END
end "mol"
select search("$([#7][#6]([#7&!$([#7][O])])=[#7])")
show selected
was returning 1 atom, but should be 0 (because there are only two N atoms!)
bug fix: measurementUnits = "au" does not work
bug fix: select 1.0 fails
bug fix: COMPARE broken
bug fix: Writing file into .jmol file after reading it from another results in the
whole
zip file being copied into the new .jmol file.

=============================================================================

version=12.3.25
new feature: MMFF94 single point energy calculation and minimization
set forcefield "MMFF"
checkmm.spt
checkmm "AMHTAR01";minimize energy
AMHTAR01 Initial E = 66.180 kcal/mol # should be 66.18011
checkmm "ARGIND11";minimize energy
ARGIND11 Initial E = -207.436 kcal/mol # should be -207.43598

validation complete. The following 13 structures (of 761) do not validate to within
0.1 kcal/mol

1 COMKAQ E= -7.3250003 Eref= -7.6177 diff= 0.2926998

-- MMFF94 ignores 1 of 5-membered ring torsions for a 1-oxo-2-oxa-
bicyclo[3.2.0]heptane
-- MMFF94_bmin.log: WARNING - Conformational Energies May Not Be Accurate

2 DUVHUX10 E= 64.759995 Eref= 64.082855 diff= 0.6771393

-- MMFF94 ignores 5-membered ring issue for S-S-containing ring
-- MMFF94_bmin.log: WARNING - Conformational Energies May Not Be Accurate

3 FORJIF E= 35.978 Eref= 35.833878 diff= 0.14412308

-- MMFF94 uses some sort of undocumented empirical rule used for 1 torsion not
found in tables
-- MMFF94_bmin.log: WARNING - Conformational Energies May Not Be Accurate

4 JADLIJ E= 25.104 Eref= 24.7038 diff= 0.4001999

-- ignores 5-membered ring for S (note, however, this is not the case in BODKOU)
-- MMFF94_bmin.log: WARNING - Conformational Energies May Not Be Accurate

5 KEPKIZ E= 61.127 Eref= 61.816277 diff= 0.68927765

-- MMFF94 requires empirical rule parameters
-- MMFF94_bmin.log: WARNING - Conformational Energies May Not Be Accurate

6 PHOSLA10 E= 111.232994 Eref= 112.07078 diff= 0.8377838

-- MMFF94 ignores all 5-membered ring torsions in ring with P
-- (note, however, this is not the case in CUVGAB)
-- MMFF94_bmin.log: WARNING - Conformational Energies May Not Be Accurate

7 PHOSLB10 E= -93.479004 Eref= -92.64081 diff= 0.8381958

-- MMFF94 ignores all 5-membered ring torsions in ring with P
-- (note, however, this is not the case in CUVGAB)
-- MMFF94_bmin.log: WARNING - Conformational Energies May Not Be Accurate

empirical-rule-requiring models: (all are nonaromatic heterocycles)

8 ERULE_01 E= -22.582 Eref= -21.515108 diff= 1.0668926

9 ERULE_02 E= 29.407999 Eref= 29.799572 diff= 0.39157295
10 ERULE_03 E= -3.326 Eref= -2.9351802 diff= 0.3908198
11 ERULE_04 E= -2.572 Eref= -2.31007 diff= 0.26193
12 ERULE_07 E= 2.873 Eref= 3.16775 diff= 0.29474998 (fixed in 123.3.26 by
correcting angle calc)
13 ERULE_08 E= 33.734 Eref= 34.41382 diff= 0.6798172

bug fix: compare {22-31} {7-16} subset {*.ca} should work without ATOMSET next
bug fix: compare {22-31} {7-16} should work, using {spine} as default
bug fix: isosurface molecular for certain flat models will fail to cap H atoms
bug fix: calculate partial charge fails after model kit changes
 (because Bond[] bonds field not cleaned
bug fix: dipole command fails after model kit changes

code: refactoring of minimize for generalization

=============================================================================

version=12.3.24

new feature: SMARTS search for atom type using quotes: ["37"]-["58"]
new feature: SMARTS option /aromaticdouble/ allows distinguishing between aromatic
single and double bonds
new feature; SMARTS option /aromaticstrict/ checks 6-electron rule for aromatics
new feature: CALCULATE partialCharge does MMFF94 charge calculation
-- all atom types validated
-- charge values validated to +- 0.001001 over the 761-atom dative validation set
new feature: isosurface CACHE
-- creates a JVXL version of the surface (possibly outside of Jmol, but that's not
implemented yet)
-- saved by write JMOL as a JVXL file "isosurface_ID"
(where ID is the original isosurface ID) within the JMOL zip collection
-- Warning! not saved using write SPT
***ALWAYS*** use write JMOL or write PNGJ after using the CACHE option, not
write SPT
-- invoked by isosurface file "cache://isosurface_ID"
-- cleared by reset CACHE
-- allows rapid recreation of an isosurface across file loads
-- possibly limited to a subset of surface types
-- not fully tested

new feature: write ... "http://....."

-- POSTs JMOL or IMAGE or structure or whatever to a server as application/octet-
stream
-- to be used in Proteopedia for saving a fully self-contained state

new feature: load filter "CENTER" -- centers models on the first model as they are
loaded
new feature: load filter "NAME=..." -- loads only those models with a name that
contains ...
new feature: calculate partialcharge
-- works on currently selected set of atoms
-- uses MMFF94 charge calculation (unverified; most certainly not quite
correct)
-- preliminary only; working on validation

bug fix: x = {"c1": 3}; if(x["c1"]) should return TRUE

code: Simple way to assign MMFF94 atom types and partial charges
-- N,S-containing compounds not validated; CHO-containing compounds partially
validated
bug fix: MOL2 reader assuming PDB for non-PDB format files (such as MMFF94-
dative.mol2)
bug fix: label %W not working properly for non-PDB files
bug fix: write MOL does not save partial-single bond as type 8 ("ANY")
bug fix: set echo IMAGE fails (since 12.3.20)

code: (applet) JmolCore.js free of need for JSON

=============================================================================
version=12.3.23

new feature: (applet) new interface for Jmol as an HTML object as well as full
support on all platforms
using a ChemDoodle fall-back option for Java/Applet-challenged
platforms (iPad,iPhone,Android)

Note that Jmol.js is no longer required, but not all of the features of Jmol.js
are in place yet

allows Jmol applets to be created on a page with more flexibility and

extendability
possibly using infrastructure of ChemDoodle for multiplatform doodlable structures

required/optional libraries (preferably in the following order):

jQuery.min.js -- required for ChemDoodle or any server-based options

gl-matrix-min.js -- required for ChemDoodle option
mousewheel.js -- required for ChemDoodle option
ChemDoodleWeb.js -- required for ChemDoodle option
JmolCore.js -- required
JmolApplet.js -- required
JmolCD.js -- required for ChemDoodle option
JmolApi.js -- required

Allows Jmol-like objects to be displayed on Java-challenged (iPad/iPhone)

or applet-challenged (Android/iPhone) platforms, with automatic switching to
whatever is appropriate. You can specify "ChemDoodle-only", "Jmol-only", "Image-
only"
or some combination of those -- and of course, you are free to rewrite the logic
below!

Allows ChemDoodle-like 3D and 3D-faked 2D canvases that can load files via a
privately hosted
server that delivers raw data files rather than specialized JSON mol data.
Access to iChemLabs server is not required for simple file-reading operations and
database access. PubChem and image services are provided by a server-side PHP
program
running JmolData.jar with flags -iR (at St. Olaf College).
For your installation, you should consider putting JmolData.jar and jmolcd.php
on your own server. Nothing more than these two files is needed on the server.

The NCI and RCSB databases are accessed via direct AJAX if available (xhr2).

new feature: PubChem search for name (which can be a CAS number), cid, or SMILES
using ":"
from pubChemFormat = "http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/
%FILE/SDF?record_type=3d";
(many thanks to Evan Bolton and Paul Thiessen (NIH) for their assistance on this.

load :name:tylenol # or load :tylenol

load :cas:103-90-2 # or load :103-90-2
load :cid:1983 # or load :1983
load :smiles:C/C=C/C

bug fix: callback functions for modular calls: applet0.readCallback(....)

bug fix: Molden reader problems reading frequencies
bug fix: VASP reader with {n n n} and vibration vectors problem
bug fix: in 2bat, SIA was considered part of the carbohydrate chain because we were
not checking bonding

=============================================================================

version=12.3.22

new feature: Jmol extensions to ChemDoodle allow display of Jmol, ChemDoodle-

equivalent (simple model only),
or just an image with server-side JmolData.jar support.

JmolCD.js -- Jmol ChemDoodle extension author: Bob Hanson, [email protected]

4/16/2012

requires ChemDoodleWeb.js and ChemDoodleWeb-libs.js

prior to JmolCD.js

allows Jmol applets to be created on a page with more flexibility and

extendability
using much of the infrastructure of ChemDoodle.

allows Jmol-like objects to be displayed on Java-challenged (iPad/iPhone)

or applet-challenged (Android/iPhone) platforms, with automatic switching to
whatever is appropriate. You can specify "ChemDoodle-only", "Jmol-only",
"Image-only"
or some combination of those -- and of course, you are free to rewrite the
logic below!

allows ChemDoodle-like 2D and 3D canvases that can load files via a privately
hosted
server that delivers raw data files rather than specialized JSON mol data.
access to iChemLabs server is not required for simple file-reading operations
and
database access. Database and image services are provided by a server-side PHP
program
running JmolData.jar with flags -iR.

In this case, the NCI and RCSB databases are accessed via a St. Olaf College
server,
but for your installation, you should consider putting JmolData.jar and
jmolcd.php
on your own server. Nothing more than these two files is needed on the server.

new feature: write CD (simple ChemDoodle JSON format -- atoms and bonds only)
For example: java -jar JmolData.jar -iRJ "load $tylenol;print
write('cd')"
generates: {"mol":{"a":[{"x":0.20549999,"y":0.8303,"z":0.3823},
{"x":0.6906,"y":-1.4656999,"z":-0.14220001},{"x":1.5485,"y":1.1359,"z":0.2829},
{"x":2.0332,"y":-1.1585,"z":-0.24180001},{"x":-3.9799001,"y":-0.1617,"z":0.1295},
{"l":"H","x":4.2731,"y":0.35680005,"z":0.7047},{"l":"H","x":-1.8655999,"y":-
1.6522,"z":0.6012},{"x":-0.2273,"y":-0.4718,"z":0.17},
{"x":2.4650002,"y":0.1425,"z":-0.029099999},{"l":"O","x":-
2.1741998,"y":1.1759001,"z":-0.59169996},{"l":"O","x":3.7872,"y":0.4441,"z":-
0.1268},{"x":-2.5170999,"y":0.1262,"z":-0.089999996},{"l":"N","x":-1.5898,"y":-
0.78279996,"z":0.2712},{"l":"H","x":-0.50740004,"y":1.6029,"z":0.6296},
{"l":"H","x":0.35450003,"y":-2.4786,"z":-0.3079},
{"l":"H","x":1.8853,"y":2.1487997,"z":0.4477},{"l":"H","x":2.7472,"y":-
1.9314001,"z":-0.485},{"l":"H","x":-4.3884,"y":-0.65880007,"z":-0.7504},
{"l":"H","x":-4.0964003,"y":-0.8086,"z":0.9991},{"l":"H","x":-
4.513,"y":0.7739,"z":0.2986}],"b":[{"b":8,"e":10},{"b":9,"e":11,"o":2},
{"b":7,"e":12},{"b":11,"e":12},{"b":0,"e":7,"o":2},{"b":1,"e":7},{"b":0,"e":2},
{"b":2,"e":8,"o":2},{"b":3,"e":8},{"b":1,"e":3,"o":2},{"b":4,"e":11},
{"b":5,"e":10},{"b":6,"e":12},{"b":0,"e":13},{"b":1,"e":14},{"b":2,"e":15},
{"b":3,"e":16},{"b":4,"e":17},{"b":4,"e":18},{"b":4,"e":19}]}}
(this ended up NOT being used in the Jmol extension to ChemDoodle)
new feature: (JmolData) -iR (silent, restricted) mode sends output from PRINT and
ECHO commands to SYSOUT
and also restricts the application to no local file read/writing

bug fix: "connect;" command in states saved prior to 11.9.24 and then read by
versions after that
The order in which Jmol created bonds changed in 11.9.24. Due to this,
Jmol must check for the
version number of Jmol used to create a state, and if it was before this
point, it must
apply "legacy" autobonding methods. Unfortunately, if that state from pre-
11.9.24 versions
contains the "connect;" command, which it would if someone used the
CONNECT command by itself
to regenerate all bonds in a model PRIOR to saving the state (Proteopedia
does this), then
those scripts will be misread in versions 11.9.24-12.2.21/12.3.21.
bug fix: antialiasDisplay does not show drag-box properly
bug fix: SMARTS syntax [${xxx}n] and [${xxx}m-n] changed to [$n{xxx}] and [$m-
n{xxx}]
to avoid conflict with specifying isotope

=============================================================================

version=12.3.21

new feature: app flag -R restricts file access -- no local file reading; no
writing, no logging
// disables WRITE, LOAD file:/, set logFile
// command line -g and -w options ARE available for final writing of image
// for use with headless operation
new feature: app flag -T <seconds> headless timeout delay for "exitJmol"
note: Headless operation with image creation works perfectly using JmolData.jar
java -Djava.awt.headless=true -Xmx512m -jar "JmolData.jar" -RJ "load $tylenol;"
-g1000x1000 -wJPG:t.jpg
see also: http://leshazlewood.com/2009/08/26/linux-javaawtheadless-and-the-
display-environment-variable/
// determined by GraphicsEnvironment.isHeadless()
// from java -Djava.awt.headless=true
// disables command threading
// disables DELAY, TIMEOUT, PAUSE, LOOP, GOTO, SPIN <rate>, ANIMATION ON
// turns SPIN <rate> <end> into just ROTATE <end>
new feature: JSpecView JCamp-MOL files can reference model="$xxxx" -- model
retrieved from NCI

bug fix: PDB reader

and state scripts created with 12.1.51-12.2.20 and 12.3.0-12.3.20
state scripts prior to those versions with multiple models
and also select BOND commands will read the bond indexes incorrectly
and, in addition, will assign proper CONECT links only to the last model
bug fix: if (....) # comment fails
bug fix: Molden reader hack for bad Molden files with ** instead of atom number in
[GTO]
bug fix: headless creation of JPG fails
bug fix: spin .... 30 takes 30 to be number of degrees, not rate

version=12.3.20 -- skipped

=============================================================================

version=12.3.19

new feature: select baseModel for JSpecView

new feature; model {atomset} -- model of first atom in this set

bug fix: set dragSelected disallows popup menu

bug fix: MOPAC (PUBLIC DOMAIN) output reader can fail on reading vibrations
bug fix: Spartan 10 archives have .gz and .carc files. This fix adds .gz reading;
work-around is that Spartan 10 allows saving of Archive without carc
compression,
which is a proprietary format. From Wavefunction:
"If you want all files to use the "text" version, you can go to the
Options->Preferences->X-Platform pane and make sure "Use Binary Archive"
is unchecked."
bug fix: rotateSelected of models that have had dots at one point retrieved from a
state file fails
code: refactored org.jmol.g3d.[Normix3d,Shade3D] --> org.jmol.util.[Normix, Shader]
code: refactored org.jmol.geodesic.Geodesic --> org.jmol.util.Geodesic

bug fix: Jmol defaults not being loaded with startup option -n (no display)
bug fix: UIManager.setLookAndFeel(UIManager.getCrossPlatformLookAndFeelClassName()
failed for non-graphics system, and even though it is an exception, it
isn't trapped by try/catch.
bug fix: point() function does not accept 3x1 array
bug fix: show x where x is a matrix does not have ',' before tabs, so it can't be
clipped directly
back into Jmol
code: better coding for quaternions

=============================================================================

version=12.3.18

new feature: JSpecView reads and displays 2D spectra very quickly -- all
tested JCamp-DX 6.0 files readable. -- JSpecView 2.0.10176

bug fix: allow for alternating list/hash entry:

for example: print getproperty("jspecview","##TITLE")["items"][1]["spectra"][1]
["id"]
instead of: print ((getproperty("jspecview","##TITLE")["items"][1])["spectra"]
[1])["id"]
bug fix: GaussianReader not reading "Natural Orbitals" section from
B3LYP 6-31g sp gfprint pop(full,NO)
bug fix: Jmol support for ZIP collection of JDX files read properly
bug fix: support for file reading with BOM UTF-8, UTF-16, or UTF-32
bug fix: script processor not recognizing UTF-8 Binary Order Mark at start of
script
bug fix: (undocumented) POLYHEDRA {...} to {...} with COLOR or TRANSLUCENT fails
bug fix: POLYHEDRA command or COLOR POLYHEDRA can change selection
bug fix: PDB reader doesn't recognize 16 LINK records at start of file
bug fix: script xxxx(xxx)xxx/xx.xxx fails at "(" due to revision 16201 2011-10-02

=============================================================================
version=12.3.17

new feature: (JspecView 2.0.10033) new script commands (indicated with *)

UNKNOWN("?"),
APPLETID("APPLETID"),
APPLETREADYCALLBACKFUNCTIONNAME("APPLETREADYCALLBACKFUNCTIONNAME"),
AUTOINTEGRATE("AUTOINTEGRATE", "TF"),
BACKGROUNDCOLOR("BACKGROUNDCOLOR", "C"),
*CLOSE("CLOSE", "spectrumId or fileName or ALL"),
COMPOUNDMENUON("COMPOUNDMENUON", "TF"),
COORDCALLBACKFUNCTIONNAME("COORDCALLBACKFUNCTIONNAME"),
COORDINATESCOLOR("COORDINATESCOLOR", "C"),
COORDINATESON("COORDINATESON", "TF"),
*DEBUG("DEBUG", "TF"),
DISPLAYFONTNAME("DISPLAYFONTNAME", "fontName"),
ENABLEZOOM("ENABLEZOOM", "TF"),
ENDINDEX("ENDINDEX"),
*EXPORT("EXPORT", "[JPG,PNG,XY,...] \"filename\""),
GETSOLUTIONCOLOR("GETSOLUTIONCOLOR", ""),
GRIDCOLOR("GRIDCOLOR", "C"),
GRIDON("GRIDON", "TF"),
*INTEGRATE("INTEGRATE", ""),
INTEGRALPLOTCOLOR("INTEGRALPLOTCOLOR"),
INTEGRATIONRATIOS("INTEGRATIONRATIOS"),
INTERFACE("INTERFACE"),
*IRMODE("IRMODE", "A or T or ?"),
*LABEL("LABEL", "x y [color and/or \"text\"]"),
*LOAD("LOAD", "[APPEND] \"fileName\""),
MENUON("MENUON"),
OBSCURE("OBSCURE"),
*OVERLAY("OVERLAY", "spectrumID, spectrumID, ..."),
PEAKCALLBACKFUNCTIONNAME("PEAKCALLBACKFUNCTIONNAME"),
PLOTAREACOLOR("PLOTAREACOLOR", "C"),
PLOTCOLOR("PLOTCOLOR", "C"),
PLOTCOLORS("PLOTCOLORS"),
REVERSEPLOT("REVERSEPLOT", "TF"),
SCALECOLOR("SCALECOLOR", "C"),
SPECTRUM("SPECTRUM", "spectrumID"),
SPECTRUMNUMBER("SPECTRUMNUMBER"),
STARTINDEX("STARTINDEX"),
SYNCCALLBACKFUNCTIONNAME("SYNCCALLBACKFUNCTIONNAME"),
SYNCID("SYNCID"),
TITLEBOLDON("TITLEBOLDON", "TF"),
TITLECOLOR("TITLECOLOR", "C"),
TITLEFONTNAME("TITLEFONTNAME", "fontName"),
UNITSCOLOR("UNITSCOLOR", "C"),
VERSION("VERSION"),
XSCALEON("XSCALEON", "TF"),
XUNITSON("XUNITSON", "TF"),
YSCALEON("YSCALEON", "TF"),
YUNITSON("YUNITSON", "TF"),
*ZOOM("ZOOM", "OUT or x1,x2");

new feature: allows simpler color scheme definition

color property occupancy "myscheme=red green blue"
Var x = ["red","green","blue"]; color property occupancy @{"myscheme=" + x}

bug fix: JCampDX reader resolving should allow spaces before "##TITLE"
bug fix: jvxl issue when color PHASE and translucent
-- upon reading JVXL doesn't handle translucency right
-- upon writing SPT doesn't preserve colors
bug fix: user variable lower case "x" not cleared by "X = none"
bug fix: draw HELIX fails for residue numbers < 0
code: better Enum structure using name()

=============================================================================

version=12.3.16

new feature: (application) SYNC ON; sync * "JSpecView:..." sends commands to

JSpecView
new feature: (JSpecView) accepts commands using public syncScript(script)

bug fix: GAMESS-US reader error reading NBOs

bug fix: print [2, 3, 4].mul([3,4,5]) fails
bug fix: missing ANISOU records cause file-read error in PDB files
bug fix: JCAMP-DX reading by JSpecView for tiered BLOCK files

=============================================================================

version=12.3.15

new feature: JCAMP-DX file reading

-- reading of ##$MODELS and ##$PEAKS (see
http://chemapps.stolaf.edu/jmol/jspecview)
new feature: context menu Spectra submenu
new feature: JSpecView integration into Jmol application
-- if model/peak-enhanced JDX file is read, clicking on an atom or switching
to an IR vibration or MS fragment displays the appropriately highlighted
spectrum/fragment
new feature: sync ~ 'Select: xxx'
-- xxx can include file="xxx" model="xxx" atoms="xxx" select="xxx" script="xxx"
-- file and model combined as model ID "file#model"
-- will automatically load the file if the given file#model ID is not found
-- atoms = list of atom numbers separated by commas: 1,2,3 --> @1 or @2 or @3
-- select is any valid selection such as THR or 1-30
-- automatically adds "visible &" to atoms or select
-- requires sync ON
new feature: NFF neutral file format reader
(http://paulbourke.net/dataformats/nff/nff1.html)
for electron microscopy data exported from IMOD
new feature: preliminary JCAMP-DX file reader, where <models></models> is present
new feature: when picking struts or delete bond or measure, distance shows as per
usual measurement

bug fix: SLAB unit cell not showing all lines

bug fix: CRYSTAL reader needs to change to MOLECULAR when X(ANGSTROMS) found
(fullerene slab)
bug fix: Popup Menu item hbond calculate should not require PDB

=============================================================================

version=12.3.14

bug fix: state after frame RANGE or frame 0 not saved properly (state saves "frame
all" instead of "frame 0")
bug fix: frame n does not work properly after load APPEND
bug fix: measurement units may appear as full word "nanometers" instead of "nm"
bug fix: user bindings do not access _atomPicked
-- solution is to add _ATOM _BOND _POINT _OBJECT to user binding actions

=============================================================================

version=12.3.13

new feature: isosurface SCALE extends to volume file readers

new feature: zoom $isosurface1 0 -- scales to match isosurface boundbox

bug fix: getProperty("bondinfo",[{13}]) gets info for atom 13 instead of bond 13

bug fix: isosurface offset does not change boundbox or zoom/center points
note to Bob: jpe needs update of img/blank.js js/top_buttons.js
htm1/quickvs.js,qv_msgs.js molview/JmolAppletSigned.jar

=============================================================================

version=12.3.12

bug fix: symmetry popup submenu not enabled

bug fix: show spacegroup not working
bug fix: lcaocartoon for allene central carbon py incorrect
bug fix: antialiasdisplay (and image writing) not compatible with
scaleAngstromsPerInch
bug fix: last group of protein cartoon will not display if it is not helix and not
sheet
bug fix: getproperty MENU does not work
bug fix: PDB reader of multiple-bond files with duplicated bonds does not ignore
duplicate

=============================================================================

version=12.3.11

new feature: plot ramachandran -- now those points .phi and psi return values
-- load 1crn.pdb;plot ramachandran;print {2.1}.psi
new feature: LOAD .... filter "reverseModels"
-- does just that
-- for IRC calculation transition state -> minimum reversal
new feature: measures "2:%VALUE %UNITS//xx"
-- where xx is a specified unit such as nm or Angstroms
-- overrides set measurementUnits
-- fixes state problem when units or labels are changed after measurements are
made
-- operates on selected measurements only (or all, if no measurements are
selected)

bug fix: frame 0 during animation can cause exception

bug fix: changes in defaultDistanceLabel not always preserved in state correctly
bug fix: parameters can be set to invalid values using xxx = ... instead of set xxx
...
bug fix: (Application) proper Edit...Preferences dialog action

=============================================================================

version=12.3.10

new feature: _animTimeSec

new feature: Application -- press and hold animation next/prev button to
continuously run animation
new feature: write PDB adds CONECT records
-- for all multiple bonding and all HETATM bonds
-- uses CONECT i j j to indicate multiple bonding
new feature: compare {from} {to} FRAME
-- aligns frames automatically
-- particularly nice for IRC calculation animations
-- for example: compare {file=2} {1.1} FRAME
-- can be followed by quaternion, atom, or SMILES options
-- for example: compare {file=2} {1.1} FRAME ATOMS @1 @5 @2 @8 @3 @9
(all of file 2 atoms moved) file 2 atoms 1,2,3 aligned
with file 1.1 atoms 5,8,9)
-- if {to} is a subset of {from}, then FRAME is unnecessary,
and if ATOMS is included, then just the list of alignment
atoms is necessary. For example:
compare {*} {1.1}
compare {*} {1.1} atoms @1 @2 @3
-- see http://chemapps.stolaf.edu/jmol/docs/examples-12/mp for more examples

bug fix: script @{x} fails

bug fix: Molecular Playground should allow for set allowGestures OFF to disallow
swipe
bug fix: lcaoCartoon dual color p orbitals giving white for one lobe
new feature: set echo myecho SCALE 0.3 -- for image scaling
bug fix: after "ZAP; LOAD append" show orientation will have incorrect zyz script

bug fix: function call with @x or @1 in parameters fails

bug fix: PNGJ reading remote fails
bug fix: H5T should not be used as a lead atom ever, because of set showHydrogens
FALSE
bug fix: adding H atoms to mol2 file faulty
bug fix: load xxx.png;write PNGJ xxx.png (to same file as loaded) fails

=============================================================================

version=12.3.9

new feature: FRAME DELAY x.y

-- specific delay (in seconds) in animation at a given frame
-- applies to all currently in-frame models
bug fix: set isKiosk should:
(a) not be reversible
(b) not allow file saves other than logging
(c) not allow prompt dialogs
(d) not allow console or popup menu or ScriptEditor
bug fix: background colors saved to state can be off very slightly
bug fix: draw PLANE with three vertices problems after save -- four-atom planes,
not three
bug fix: x = file("?") fails on Cancel
bug fix: delay not allowed within try{...}

=============================================================================

version=12.3.8

new feature: MolecularPlayground -- remote status and remote control

-- see for example http://chemapps.stolaf.edu/jmol/mpstatus.php
-- set topic, subtopic, delay from a web page
 -- set banner and image for website from Jmol
new feature: load("http://.....?POST?_PNG_") or load("http://....?POST?_PNGJ_")
-- sends PNG or PNGJ image to server
-- return value is whatever server is set up to send
-- used by MolecularPlayground at St. Olaf to send current state to web server
new feature: polyhedra FULLYLIT -- useful for zeolites along with COLLAPSED
new feature: ZMATRIX upgraded to allow all forms of Gaussian input
http://www.gaussian.com/g_tech/g_ur/c_zmat.htm

bug fix:
set picking DRAW does not work on polygon sets
bug fix:
set picking DRAW does not report position change
bug fix:
MPJmolApp (Molecular Playground) problems when navigation is on
bug fix:
CifReader (molecular type, with GEOM_BOND records) adds
extra atoms when embedded in JMOL or PNGJ file or part load FILES command
bug fix: PdbReader -- crystallographic non-PDB files not checking special positions

=============================================================================

version=12.3.7

new feature: "Write PNG+JMOL" added to application and signed applet menu
code: dispensing with InputStream in favor of BufferedInputStream
new feature: write PNGJ
-- creates a PNG file with appended JMOL (zip) data containing
all necessary files, MANIFEST, and script file.
-- viewable in directories as an "icon" and readable by image readers
-- draggable back into Jmol and readable using LOAD
-- PNG file includes:
-- iTXt field "Jmol Type\0PNGJxxxxxxxxx+yyyyyyyyy"
where xxxxxxxxx is a pointer to the ZIP data
yyyyyyyyy is the number of ZIP data bytes
-- iTXt field "Software\0Jmol 12.3.7 2011-10-11 15:30"
-- iTXt field "Creation Time\0Tue, 24 Nov 2011 19:56:10 -0600"
-- yyyyyyyyy bytes of .JMOL zip data
-- show FILE "xxx.PNG" will show list of contained files.
-- show state FILE "xxx.PNG" will extract state
-- show FILE "xxx.PNG|1crn.pdb" for example will extract file

new feature: simple Z-Matrix reader

-- invoked by ZMATRIX:: or file starting with #ZMATRIX
-- lines starting with # are comments, which can contain jmolscript:
-- blank lines are ignored

#ZMATRIX -- methane
C
H 1 1.089000
H 1 1.089000 2 109.4710
H 1 1.089000 2 109.4710 3 120.0000
H 1 1.089000 2 109.4710 3 -120.0000

-- allows bond order specification

#ZMATRIX -- CO2
C
O 1 1.3000 2
O 1 1.3000 2 180 2

-- any position number may be replaced by a unique atom name, with number:
 #ZMATRIX -- CO2
C1
O1 C1 1.3000 2
O2 C1 1.3000 O1 180 2

-- allows for dummy atoms Xn, allowing for positioning:

#ZMATRIX -- CO2
X1
X2 X1 1.0
C1 X1 1.0 X2 90
O1 C1 1.3000 X2 90 X1 0 2
O2 C1 1.3000 O1 180 X2 0 2

-- negative distance indicates that the second angle is a normal angle, not a
dihedral

#ZMATRIX -- NH3 (using simple angles only)

N1
H1 N1 1.0
H2 N1 1.0 H1 107
H3 N1 -1.0 H1 107 H2 107

-- negative distance and one negative angle reverses the chirality

#ZMATRIX -- NH3 (using simple angles only; reversed chirality)

N1
H1 N1 1.0
H2 N1 1.0 H1 107
H3 N1 -1.0 H1 -107 H2 107

-- symbolics may be used -- they may be listed first or last

#ZMATRIX

dist 1.0
angle 107

N1
H1 N1 dist
H2 N1 dist H1 angle
H3 N1 -dist H1 angle H2 angle

-- If #ZMATRIX is not the start of the file, MOPAC style is assumed.

The first two lines will be considered to be comments and ignored:

AM1
Ethane

C
C 1 r21
H 2 r32 1 a321
H 2 r32 1 a321 3 d4213
H 2 r32 1 a321 3 -d4213
H 1 r32 2 a321 3 60.
H 1 r32 2 a321 3 180.
H 1 r32 2 a321 3 d300
 r21 1.5
r32 1.1
a321 109.5
d4213 120.0
d300 300.0

bug fix: show orientation shows incorrect zyz format if reset uses file-based
orientation matrix (smol, Sygress)
bug fix: isosurface plane xy map mep
code: MPJmolApp work
bug fix: user variables should not be rest by INITIALIZE in an spt file
bug fix: x3d/vrml outputting unnecessary spheres
-- bond caps within opaque atoms removed (not precisely correct to do that)
bug fix: minimization broken
bug fix: contact still not quite right -- setting default to +0.0 instead of +0.25

=============================================================================

version=12.3.6

new feature: load files "xxx.tlsout" "xxxx.pdb"

-- loads REFMAC-style TLS data into xxxx.pdb

new feature: contact SASURFACE <radius>

-- ignores solvent (as does CAP)

bug fix: contact command hbond/clash cutoff not sensitive to H-O/N vs O/N-O/N
-- set to -1.2 for H-N/O, -1.0 for N/O-N/O
bug fix: contact command default probe radius should be 0.0 except for VDW (0.25)

bug fix: minimize constraint CLEAR broken

bug fix: constraints not reported in show minimization
bug fix: set measures off broken
bug fix: contact color density broken
bug fix: contact volume report not correct for color density
bug fix: MO HOMO not set properly when using LUMO = "lowest E > 0" (GAMESS-US
reader)
bug fix: zSlab settings not stored properly in parameters; should have default
zSlab = 50

=============================================================================

version=12.3.5

new feature: color isosurface PHASE color1 color2

-- allows post-isosurface creation coloring by phase (atomicOrbitals)
bug fix: isosurface scale 0.5 plane... broken if no atoms present
bug fix: isosurface color density broken
bug fix: set PdbAddHydrogens does not transfer C atomSymmetry to H atoms
bug fix: contact() function not working when typed from console
bug fix: set axesOrientationRasmol not working properly (since 11.5.51)

code: org.jmol.modelsetbio.BioModel localizes more bio-only code into modelsetbio

package
code: removal of org.jmol.modelset.Polymer
code: refactoring and organizing RepaintManager and ShapeManager

=============================================================================
version=12.3.4

bug fix: frame x.y - y.z not working

bug fix: with antialiasDisplay, dragMolecule goes 1/2 speed of cursor
bug fix: nucleic acid residues with HO5' may render last group strangely (since
12.0.RC16, 6/6/2010)
bug fix: workaround for weird Mac Point3i(Point3i pt) class initializer bug
bug fix: array.bin(low,high,binSize) not documented and can cause exception
bug fix: MO readers can fail if inappropriate filter "TLS" is given
bug fix: PDB TLS error reading TLS data missing "NUMBER OF COMPONENTS" line

=============================================================================

version=12.3.3

new feature: ellipsoid SET 1; ellipsoid SET 2;

-- TLS ellipsoids are dual
-- TLS-S is SET 1; TLS-T is SET 2
-- after issuing this command, further size or color commands affect only that set
-- needs verification by Ethan Merrit
new feature: load xxx.pdb filter "TLS" -- loads TLS data
new feature: atom property property_tlsGroup
new feature: MolecularPlayground now accepts messages to the banner:
message banner: xxxxxxx
new feature: MolecularPlayground fully functional.
This application (MPJmolApp) is part of a three-part suite
that runs on a Mac mini involving:
"Hub" [name] for overall control (Mac app; not open source yet)
MPKinectDriver for obtaining motion events (Mac app; not open
source yet)
MPJmolApp for displaying the results (source here)
The Hub and MPJmolApp communicate over local port 31416, sending
JSON messages back and forth. (See note in
org.jmol.app.jsonkiosk.JsonNioService.java)
For demonstrations of the installation at St. Olaf College,
see the following YouTube videos:
http://www.youtube.com/watch?v=iQRkuku8ry0
http://www.youtube.com/watch?v=XCRrRZe1j6g
http://www.youtube.com/watch?v=FTTIVWGtFD0
For details relating to the original Molecular Playground
installation at U. Mass.-Amherst, see
http://molecularPlayground.org
Note that all of the functionality of the original MP are
present in MPJmolApp
new feature: MolecularPLayground can now ignore all Hub requests for
commands and content changes, thus allowing its own configuration
script to drive the presentation instead of the Hub's. So the Hub
can be used simply as an interface to the Kinect driver. This just
allows a simpler development interface -- a simple three-column Excel
file can
be used to drive a presentation. (see
org.jmol.molecularplayground.biophysics.xlsx)
-- MPJmolApp looks for the file MpJmolAppConfig.spt
-- This file can override MPJmolApp's default parameters:
NIOContentPath
-- default: System.getProperty("user.dir").replace('\\', '/')
+ "/Content-Cache/%ID%/%ID%.json"
-- ignored if NIOcontentDisabled ends up true (see below)
 NIOterminatorMessage
-- default: "MP_DONE"
NIObannerEnabled
-- default: true
NIOcontentScript
-- default: (not present, setting NIOcontentDisabled=false)
NIOcontentDisabled
-- default: true if NIOcontentScript is present; false if not
NIOmotionDisabled
-- default: false
-- The script in MpJmolAppConfig.spt is run, along with whatever
default settings are generated by the above checks.
-- Parameters are set by querying the Viewer for those Jmol variables.
-- If NIOcontentDisabled is true, then all JSON messages from the Hub
of types "content", "command", and "banner" are ignored. It is still
important that the running script send "MP_DONE" messages periodically
(within every 6 minutes) so that the Hub knows that MPJmolApp is still
alive and does not try to restart it.
-- If NIOmotionDisabled is true, then all JSON messages from the Hub
of types "move", "sync", and "touch" are ignored.
-- These are checked every time a JSON command is received, so the
running script can specifically turn off motion detection if that
or content detection if that is desired.
-- Note that MPJmolApp has a full console and menu that are available
on the operator's screen, (which is just mirrored to the projector).
This allows for parameter setting and adjustments on the fly.

new feature: show NMR

-- predicted NMR spectrum
-- uses http://www.nmrdb.org/predictor?smiles=xxxx
-- requires NCI SMILES due to bug at nmrdb not allowing "."

bug fix: CRYSTAL reader not properly setting model properties

bug fix: userFunction(x,@y) should operate as per all math
-- parens - value of variable pointed to by y
-- x = myfunc(x, @y) same action as just myfunc(x, @y)
bug fix: userFunction x @y
-- no parens - should operate as value of x and value of y
-- @ is unnecessary but allowed
bug fix: set echo "myecho" [10 10%] not working
bug fix: apiPlatform not correctly accessed in JpegEncoder
bug fix: reading of JVXL files for color density fails to color properly
bug fix: .... vdw 100.0% --- should be OK with float there, even if it rounds.

code: refactored for Molecular Playground and Jmol Android

-- several System.out. messages present.
code: refactoring adapter XML readers

=============================================================================

version=12.3.2

new feature: compare("XXX","XXXX","ISOMER") comparison now includes "AMBIGUOUS

STEREOCHEMISTRY!"
new feature: show chemical XXXXX where XXXXX is any NCI Cactus information token:
stdinchikey Standard InChIKey
stdinchi Standard InChI
smiles SMILES
ficts FICTS Identifier
 ficus FICuS Identifier
uuuuu uuuuu Identifier
hashisy Cactvs HASHISY
sdf SD File
names Names
iupac_name IUPAC Name
cas CAS Registry Number(s)
chemspider_id ChemSpider ID
mw Molecular Weight
formula Chemical Formula
h_bond_donor_count Number of Hydrogen Bond Donors
h_bond_acceptor_count Number of Hydrogen Bond Acceptors
h_bond_center_count Number of Hydrogen Bond Acceptors and Donors
rule_of_5_violation_count Number of Rule of 5 Violations
rotor_count Number of Freely Rotatable Bonds
effective_rotor_count Number of Effectively Rotatable Bonds
ring_count Number of Rings
ringsys_count Number of Ring Systems

bug fix: array.bin(low,high,binSize) not documented and can cause exception

new feature: PQR write option
bug fix: load append twice can cause zap to be in wrong place in state file
bug fix: for (x IN {*}) ... makes x a bitset and leads to array[1] for x.atomName
bug fix: for (x IN {*}.bonds) does not work
bug fix: POV-Ray export of cartoons broken
bug fix: script javascript:xxxx() broken
new feature: set vectorSymmetry -- displays vibration vectors as double-ended
arrows.
bug fix: SMILES comparison when the number of stereocenters is not the same is
wrong
code: popup/modelkit refactoring to isolate awt/Swing references
bug fix: connection deletion removes all measurements -- can't imagine why...
code: JmolModelKitInterface part of apiPlatform call
code: JmolPromptInterface replaced with apiPlatform call

=============================================================================

version=12.3.1

new feature: CASTEP reader (take 2)

-- reads Mulliken files by default, Hirshfield with filter "CHARGE=HIRSH"
-- reads spins into {*}.property_spin. label is %[property_spin]
-- reads Born charge tensors as atom ellipsoids

bug fix: H2,H3 connected to terminal N of protein not backbone

bug fix: select PROTEIN selects non-PDB atoms
bug fix: Molden reader does not read "Sym=X" (missing space after '=')
bug fix: Molden reader does not read angstrom units
bug fix: color isosurface {atomset} <color> does not work if isosurface has not
already been mapped.
bug fix: PDB reader not reading Rasmol-style files with multiple bonding
CONECT 1 2 2
or
CONECT 1 2
CONECT 1 2
means for Rasmol double bond between atoms 1 and 2

code: experimenting with fragmentation of applet core classes into _1b, _1c, _1d,
_1e, _1f
version=12.3.0

October 4, 2011