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more tweaks for extep potential file

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This commit is contained in:
Axel Kohlmeyer
2022-03-22 22:20:24 -04:00
parent c18236216b
commit 9d500280c9
3 changed files with 12 additions and 22 deletions
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11
src/MANYBODY/pair_extep.cpp
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@ -519,14 +519,9 @@ void PairExTeP::read_file(char *file)
// open file on proc 0
if (comm->me == 0) {
PotentialFileReader reader(lmp, file, "ExTeP", unit_convert_flag);
PotentialFileReader reader(lmp, file, "ExTeP");
char *line;
// transparently convert units for supported conversions
int unit_convert = reader.get_unit_convert();
double conversion_factor = utils::get_conversion_factor(utils::ENERGY,unit_convert);
while ((line = reader.next_line(17))) {
try {
ValueTokenizer values(line);
@ -584,10 +579,6 @@ void PairExTeP::read_file(char *file)
params[nparams].powermint = int(params[nparams].powerm);
if (unit_convert) {
params[nparams].biga *= conversion_factor;
params[nparams].bigb *= conversion_factor;
}
} catch (TokenizerException &e) {
error->one(FLERR, e.what());
}