add transparent unit conversion to pair style sw (fc197ce2) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_sw.cpp

+13 −1

Original line number	Diff line number	Diff line
		@@ -44,6 +44,7 @@ PairSW::PairSW(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;
		@@ -355,9 +356,16 @@ void PairSW::read_file(char *file)
		// open file on proc 0

		if (comm->me == 0) {
		PotentialFileReader reader(lmp, file, "Stillinger-Weber");
		PotentialFileReader reader(lmp, file, "Stillinger-Weber",
		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);

		while((line = reader.next_line(NPARAMS_PER_LINE))) {
		try {
		ValueTokenizer values(line);
		@@ -407,6 +415,10 @@ void PairSW::read_file(char *file)
		error->one(FLERR, e.what());
		}

		if (unit_convert) {
		params[nparams].epsilon *= conversion_factor;
		}

		if (params[nparams].epsilon < 0.0 \|\| params[nparams].sigma < 0.0 \|\|
		params[nparams].littlea < 0.0 \|\| params[nparams].lambda < 0.0 \|\|
		params[nparams].gamma < 0.0 \|\| params[nparams].biga < 0.0 \|\|