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move Force::open_potential() to utils::open_potential()

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This commit is contained in:
Axel Kohlmeyer
2020-08-29 22:37:14 -04:00
parent 798226967f
commit 4396dbd9a3
38 changed files with 43 additions and 98 deletions
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53
src/force.cpp
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@ -836,59 +836,6 @@ void Force::set_special(int narg, char **arg)
error->all(FLERR,"Illegal special_bonds command");
}
/* ----------------------------------------------------------------------
open a potential file as specified by name
if fails, search in dir specified by env variable LAMMPS_POTENTIALS
------------------------------------------------------------------------- */
FILE *Force::open_potential(const char *name, int *auto_convert)
{
std::string filepath = utils::get_potential_file_path(name);
if(!filepath.empty()) {
std::string unit_style = update->unit_style;
std::string date = utils::get_potential_date(filepath, "potential");
std::string units = utils::get_potential_units(filepath, "potential");
if(!date.empty() && (comm->me == 0)) {
utils::logmesg(lmp, fmt::format("Reading potential file {} "
"with DATE: {}\n", name, date));
}
if (auto_convert == nullptr) {
if (!units.empty() && (units != unit_style) && (comm->me == 0)) {
error->one(FLERR, fmt::format("Potential file {} requires {} units "
"but {} units are in use", name, units,
unit_style));
return nullptr;
}
} else {
if (units.empty() || units == unit_style) {
*auto_convert = utils::NOCONVERT;
} else {
if ((units == "metal") && (unit_style == "real")
&& (*auto_convert & utils::METAL2REAL)) {
*auto_convert = utils::METAL2REAL;
} else if ((units == "real") && (unit_style == "metal")
&& (*auto_convert & utils::REAL2METAL)) {
*auto_convert = utils::REAL2METAL;
} else {
error->one(FLERR, fmt::format("Potential file {} requires {} units "
"but {} units are in use", name,
units, unit_style));
return nullptr;
}
}
if ((*auto_convert != utils::NOCONVERT) && (comm->me == 0))
lmp->error->warning(FLERR, fmt::format("Converting potential file in "
"{} units to {} units",
units, unit_style));
}
return fopen(filepath.c_str(), "r");
}
return nullptr;
}
/* ----------------------------------------------------------------------
memory usage of force classes
------------------------------------------------------------------------- */