Addition of HIC isotherm by Wang et al

[ronald-jaepel]

Hey everyone,

this is the binding .cpp file for the HICWANG isotherm that @Immudzen and I wrote. It was written for CADET 3.1.2, so if any of the formatting needs to be altered for CADET 4.3, that'd require further work. I don't know because I haven't compiled version 4.X myself.

It implements a slightly modified version of the HIC Isotherm by Wang et al. based on their 2016 paper. We added a naive multicomponent version that collapses down to the original formulation if only 1 binding species is present.

It should be noted that the isotherm is not stable for protein concentrations above 1.0 mol / m³.

Best wishes,
Ron

[ronald-jaepel]

It also lacks a jacobian implementation, tests and a documentation.

[ronald-jaepel]

At my end this now compiles correctly with CADET 4.3.

[ronald-jaepel]

I still don't know why the auto builds fail. It builds without errors on my machine.
Also: I will add tests after Jazib Hassan has added the tests-part of the tutorial.

[schmoelder]

Hey, thanks for adding the jacobians!

I still don't know why the auto builds fail. It builds without errors on my machine.

To be honest, I think it might fail because when trying to migrate some parts of the C-API implementation from a private repo to the official CADET repo, I accidentally merged some unfinished and untested code into master. Since then the auto builds seem broken anyway. 😅 Also, we're in the process of migrating all of our CI to Github actions.
Hopefully this will all be fixed soon!

[ronald-jaepel]

As just discussed, here is a set of parameters for the former HICWANG, now HICWHS isotherm.
HICWHS_parameters.xlsx
Another note: the results of the HICWHS isotherm are dependent on the absolute amount of protein present in the simulation. These parameters work well for simulations fed with ~0.0014 mmol/L of protein / 2.7e-06 mmol of protein total for a 1 ml column.

[schmoelder]

Now tracked in #121