ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

add documentation and checks

Browse Source
This commit is contained in:
srtee
2023-05-22 00:10:01 +10:00
parent fe7a6fce29
commit d190249e98
4 changed files with 39 additions and 8 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/fix_efield.cpp
View File

@ -238,8 +238,10 @@ void FixEfield::init()
if (varflag == CONSTANT && estyle != NONE)
error->all(FLERR, "Cannot use variable energy with constant efield in fix {}", style);
if ((varflag == EQUAL || varflag == ATOM) && update->whichflag == 2 && estyle == NONE)
error->all(FLERR, "Must use variable energy with fix {}", style);
if (varflag == CONSTANT && pstyle != NONE)
error->all(FLERR, "Cannot use variable potential with constant efield in fix {}", style);
if ((varflag == EQUAL || varflag == ATOM) && update->whichflag == 2 && estyle == NONE && pstyle == NONE)
error->all(FLERR, "Must use variable energy or potential with fix {} during minimization", style);
if (utils::strmatch(update->integrate_style, "^respa")) {
ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels - 1;