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initial implementation of automated unit conversion.

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this includes a tester program and implementation into pair style tersoff
This commit is contained in:
Axel Kohlmeyer
2020-06-22 17:57:05 -04:00
parent f5a31fefdc
commit b29b3d52f6
9 changed files with 308 additions and 13 deletions
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24
src/potential_file_reader.cpp
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@ -31,11 +31,13 @@ using namespace LAMMPS_NS;
PotentialFileReader::PotentialFileReader(LAMMPS *lmp,
const std::string &filename,
const std::string &potential_name) :
const std::string &potential_name,
const int auto_convert) :
Pointers(lmp),
reader(nullptr),
filename(filename),
filetype(potential_name + " potential")
filetype(potential_name + " potential"),
unit_convert(auto_convert)
{
if (comm->me != 0) {
error->one(FLERR, "FileReader should only be called by proc 0!");
@ -155,9 +157,21 @@ TextFileReader * PotentialFileReader::open_potential(const std::string& path) {
utils::logmesg(lmp, fmt::format("Reading potential file {} with DATE: {}\n", filename, date));
}
if (!units.empty() && (units != unit_style)) {
lmp->error->one(FLERR, fmt::format("Potential file {} requires {} units "
"but {} units are in use",filename, units, unit_style));
if (units.empty()) {
unit_convert == utils::NOCONVERT;
} else {
if (units == unit_style) {
unit_convert = utils::NOCONVERT;
} else {
if ((units == "metal") && (unit_style == "real") && (unit_convert | utils::METAL2REAL)) {
unit_convert = utils::METAL2REAL;
} else if ((units == "real") && (unit_style == "metal") && (unit_convert | utils::REAL2METAL)) {
unit_convert = utils::REAL2METAL;
} else {
lmp->error->one(FLERR, fmt::format("Potential file {} requires {} units "
"but {} units are in use",filename, units, unit_style));
}
}
}
return new TextFileReader(filepath, filetype);