Variable number of parametres in the input file

[mariavd]

We were discussing the option of specifying only a certain set of indices for writing the sigma vtu files and I looked into the code to find an elegant way of doing that. I see three options:

1. Reading in a text file with indices strictly written on one line and separated by a space character, so that they can be read in an array within the Fortran code in jfield.f90 subroutines.

2. Reading in the indices as a string from gimic.inp, then converting that into an array of integers in the python parser in gimic.in.

3. Writing a separate python function in gimic.in that avoids the defined types INT, BOOL, DBL_ARRAY, etc. Writing it in python style, i.e., splitting the string into a list of integers, and then passing it as an array to the Fortran code of gimic in an alternative way.

I do not like option 1 because it hints of being in the 80s or so.

I have been fighting with option 2 since it sounded the most logical one. However, the existing structure is rigid and I my brain is not big enough to find a way through it.

I have not tried option 3 yet.

What are your thoughts on the matter? Do you have different suggestions?

[bast]

Would also option 3 read from gimic.in?

I would find it useful if we separate these two questions and first start with the first since the second should be "somehow" doable always:

• how will this look to the user? where is this specified and how so that it is most intuitive?
• how do we program this?

[mariavd]

* how will this look to the user? where is this specified and how so that it is most intuitive?

I see it as an additional line in gimic.inp

Essential {
    acid=off
    jmod=off
    prop=on
    sigma_vtu_idx = [1, 2, 3, 4]
}

An alternative is to give it as a string there:
sigma_vtu_idx = "1 2 3 4"

That can possibly cause errors of somebody putting commas, so that would need to be cleaned by the python parser.

If the user wants to calculate the shielding constants for carbon and for hydrogen in benzene, they would just specify atoms 1 and 7.

* how do we program this?

This was what I was hoping to discuss.

When I mentioned gimic.in I did not imply the input file but src/gimic.in where there is the function parse_keywords.