Question about adding user defined boolean variable

Developers discussions
1

Hi all,

GROMACS version: 2021.3
MODIFIED: yes

I have been trying to add a user-defined boolean variable, but even when I state userbool1 = yes in my mdp file, I am still seeing userbool1 = false in the log file. I am not sure what the issue is and if anyone has any guidance on this and why yes/no would not be processed properly from the mdp file with get_eeenum, it would be greatly appreciated.

This is a summary of all the changes I made to different files:
Inside gromacs-2021.3/src/gromacs/gmxpreprocess/readir.cpp:
ir->buserbool1 = (get_eeenum(&inp, “userbool1”, yesno_names, wi) != 0);

Inside gromacs-2021.3/src/gromacs/mdtypes/inputrec.h:
gmx_bool buserbool1;

Inside gromacs-2021.3/mdtypes/inputrec.cpp:
PS(“userbool1”, EBOOL(ir->buserbool1));
cmp_bool(fp, “inputrec->buserbool1”, -1, ir1->buserbool1, ir2->buserbool1;

2

As you can see from your changes, you never store and load ((de)serialize) to/from tpr the variable you added. Do “git grep userint1” and you will see what you need to add (you can ignore the tests).

3

Thank you! That worked perfectly.

4

Note that it is recommended to change the tpx_tag string in tpxio.cpp to distinguish your modified tpr version from the standard ones.

5

Thank you. Do you know where I can find the label for the gromacs version as well? I wanted to rename GROMACS with a particular description if possible from “GROMACS: gmx grompp, version 2021.3-UNCHECKED” to version 2021.3-{DESCRIPTION}.

6

@kyrstyno: You can use GMX_VERSION_STRING_OF_FORK in cmake/gmxVersionInfo.cmake