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add utils::open_potential() function to utils namespace

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This commit is contained in:
Axel Kohlmeyer
2020-08-29 22:08:16 -04:00
parent 7413dc783e
commit 05ff352021
2 changed files with 74 additions and 0 deletions
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56
src/utils.cpp
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@ -921,6 +921,62 @@ double utils::get_conversion_factor(const int property, const int conversion)
return 0.0;
}
/* ----------------------------------------------------------------------
open a potential file as specified by name
if fails, search in dir specified by env variable LAMMPS_POTENTIALS
------------------------------------------------------------------------- */
FILE *utils::open_potential(const char *name, LAMMPS *lmp, int *auto_convert)
{
auto error = lmp->error;
auto me = lmp->comm->me;
std::string filepath = get_potential_file_path(name);
if(!filepath.empty()) {
std::string unit_style = lmp->update->unit_style;
std::string date = get_potential_date(filepath, "potential");
std::string units = get_potential_units(filepath, "potential");
if(!date.empty() && (me == 0)) {
logmesg(lmp, fmt::format("Reading potential file {} "
"with DATE: {}\n", name, date));
}
if (auto_convert == nullptr) {
if (!units.empty() && (units != unit_style) && (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 = NOCONVERT;
} else {
if ((units == "metal") && (unit_style == "real")
&& (*auto_convert & METAL2REAL)) {
*auto_convert = METAL2REAL;
} else if ((units == "real") && (unit_style == "metal")
&& (*auto_convert & REAL2METAL)) {
*auto_convert = 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 != NOCONVERT) && (me == 0))
error->warning(FLERR, fmt::format("Converting potential file in "
"{} units to {} units",
units, unit_style));
}
return fopen(filepath.c_str(), "r");
}
return nullptr;
}
/* ----------------------------------------------------------------------
convert a timespec ([[HH:]MM:]SS) to seconds
the strings "off" and "unlimited" result in -1.0;