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add unit conversion checking support to Force::open_potential()

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This commit is contained in:
Axel Kohlmeyer
2020-06-25 11:29:57 -04:00
parent 3c9b40a31a
commit 4824c4608c
4 changed files with 168 additions and 11 deletions
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34
src/force.cpp
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@ -1011,7 +1011,7 @@ tagint Force::tnumeric(const char *file, int line, char *str)
if fails, search in dir specified by env variable LAMMPS_POTENTIALS
------------------------------------------------------------------------- */
FILE *Force::open_potential(const char *name)
FILE *Force::open_potential(const char *name, int *auto_convert)
{
std::string filepath = utils::get_potential_file_path(name);
@ -1024,9 +1024,35 @@ FILE *Force::open_potential(const char *name)
utils::logmesg(lmp, fmt::format("Reading potential file {} "
"with DATE: {}\n", name, date));
}
if (!units.empty() && (units != unit_style)) {
error->one(FLERR, fmt::format("Potential file {} requires {} units "
"but {} units are in use", name, units, unit_style));
if (auto_convert == nullptr) {
if (units != unit_style) {
error->one(FLERR, fmt::format("Potential file {} requires {} units "
"but {} units are in use", name, units,
unit_style));
return nullptr;
}
} else {
if (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)
lmp->error->warning(FLERR, fmt::format("Converting potential file in "
"{} units to {} units",
units, unit_style));
}
return fopen(filepath.c_str(), "r");
}