fix bugs with not properly detecting/selecting unit conversions (6420ccaf) · Commits · 郑智淋 / lammps

src/pair_table.cpp

+1 −2

Original line number	Diff line number	Diff line
		@@ -359,14 +359,13 @@ double PairTable::init_one(int i, int j)

		void PairTable::read_table(Table tb, char file, char *keyword)
		{
		TableFileReader reader(lmp, file, "pair");
		TableFileReader reader(lmp, file, "pair", unit_convert_flag);

		// transparently convert units for supported conversions

		int unit_convert = reader.get_unit_convert();
		double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
		unit_convert);

		char *line = reader.find_section_start(keyword);

		if (!line) {

+10 −9

Original line number	Diff line number	Diff line
		@@ -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));
		}
		}
		}