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fix bugs with not properly detecting/selecting unit conversions

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This commit is contained in:
Axel Kohlmeyer
2020-06-25 10:31:09 -04:00
parent 22d8d0d0b0
commit 6420ccafa2
2 changed files with 11 additions and 11 deletions
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19
src/potential_file_reader.cpp
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@ -145,7 +145,7 @@ std::string PotentialFileReader::next_string() {
return "";
}
TextFileReader * PotentialFileReader::open_potential(const std::string& path) {
TextFileReader *PotentialFileReader::open_potential(const std::string &path) {
std::string filepath = utils::get_potential_file_path(path);
if (!filepath.empty()) {
@ -153,23 +153,24 @@ TextFileReader * PotentialFileReader::open_potential(const std::string& path) {
std::string date = utils::get_potential_date(filepath, filetype);
std::string units = utils::get_potential_units(filepath, filetype);
if (!date.empty()) {
utils::logmesg(lmp, fmt::format("Reading potential file {} with DATE: {}\n", filename, date));
}
if (!date.empty())
utils::logmesg(lmp, fmt::format("Reading {} file {} with DATE: {}\n",
filetype, filename, date));
if (units.empty()) {
unit_convert == utils::NOCONVERT;
unit_convert = utils::NOCONVERT;
} else {
if (units == unit_style) {
unit_convert = utils::NOCONVERT;
} else {
if ((units == "metal") && (unit_style == "real") && (unit_convert | utils::METAL2REAL)) {
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)) {
} 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));
lmp->error->one(FLERR, fmt::format("{} file {} requires {} units "
"but {} units are in use", filetype,
filename, units, unit_style));
}
}
}