initial implementation of automated unit conversion. (b29b3d52) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_tersoff.cpp

+16 −2

Original line number	Diff line number	Diff line
		@@ -49,6 +49,7 @@ PairTersoff::PairTersoff(LAMMPS *lmp) : Pair(lmp)
		restartinfo = 0;
		one_coeff = 1;
		manybody_flag = 1;
		unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);

		nelements = 0;
		elements = NULL;
		@@ -400,9 +401,17 @@ void PairTersoff::read_file(char *file)
		// open file on proc 0

		if (comm->me == 0) {
		PotentialFileReader reader(lmp, file, "Tersoff");
		PotentialFileReader reader(lmp, file, "Tersoff", unit_convert_flag);
		char *line;

		// transparently convert units for supported conversions

		int unit_convert = reader.get_unit_convert();
		double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
		unit_convert);
		printf("unit_conver=%d\n",unit_convert);
		printf("conversion_factor=%g\n",conversion_factor);

		while((line = reader.next_line(NPARAMS_PER_LINE))) {
		try {
		ValueTokenizer values(line);
		@@ -453,6 +462,11 @@ void PairTersoff::read_file(char *file)
		params[nparams].lam1 = values.next_double();
		params[nparams].biga = values.next_double();
		params[nparams].powermint = int(params[nparams].powerm);

		if (unit_convert) {
		params[nparams].biga *= conversion_factor;
		params[nparams].bigb *= conversion_factor;
		}
		} catch (TokenizerException & e) {
		error->one(FLERR, e.what());
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -66,6 +66,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
		no_virial_fdotr_compute = 0;
		writedata = 0;
		ghostneigh = 0;
		unit_convert_flag = utils::NOCONVERT;

		nextra = 0;
		pvector = NULL;

+1 −0

Original line number	Diff line number	Diff line
		@@ -53,6 +53,7 @@ class Pair : protected Pointers {
		int respa_enable; // 1 if inner/middle/outer rRESPA routines
		int one_coeff; // 1 if allows only one coeff * * call
		int manybody_flag; // 1 if a manybody potential
		int unit_convert_flag; // value != 0 indicates support for unit conversion.
		int no_virial_fdotr_compute; // 1 if does not invoke virial_fdotr_compute()
		int writedata; // 1 if writes coeffs to data file
		int ghostneigh; // 1 if pair style needs neighbors of ghosts

+19 −5

Original line number	Diff line number	Diff line
		@@ -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!");
		@@ -155,10 +157,22 @@ 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)) {
		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);
		}

+12 −6

Original line number	Diff line number	Diff line
		@@ -31,11 +31,14 @@ namespace LAMMPS_NS
		TextFileReader *reader;
		std::string filename;
		std::string filetype;
		int unit_convert;

		TextFileReader *open_potential(const std::string& path);

		public:
		PotentialFileReader(class LAMMPS *lmp, const std::string &filename, const std::string &potential_name);
		PotentialFileReader(class LAMMPS *lmp, const std::string &filename,
		const std::string &potential_name,
		const int auto_convert = 0);
		virtual ~PotentialFileReader();

		void ignore_comments(bool value);
		@@ -51,6 +54,9 @@ namespace LAMMPS_NS
		tagint next_tagint();
		bigint next_bigint();
		std::string next_string();

		// unit conversion info
		int get_unit_convert() const { return unit_convert; }
		};

		} // namespace LAMMPS_NS