add unit conversion to vashishta pair style (43276c83) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_vashishta.cpp

+16 −1

Original line number	Diff line number	Diff line
		@@ -45,6 +45,7 @@ PairVashishta::PairVashishta(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;
		@@ -361,9 +362,15 @@ void PairVashishta::read_file(char *file)
		// open file on proc 0

		if (comm->me == 0) {
		PotentialFileReader reader(lmp, file, "Vashishta");
		PotentialFileReader reader(lmp, file, "Vashishta", 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);
		@@ -412,6 +419,14 @@ void PairVashishta::read_file(char *file)
		params[nparams].r0 = values.next_double();
		params[nparams].bigc = values.next_double();
		params[nparams].costheta = values.next_double();

		if (unit_convert) {
		params[nparams].bigh *= conversion_factor;
		params[nparams].bigd *= conversion_factor;
		params[nparams].bigw *= conversion_factor;
		params[nparams].bigb *= conversion_factor;
		}

		} catch (TokenizerException & e) {
		error->one(FLERR, e.what());
		}

unittest/formats/test_pair_unit_convert.cpp

+53 −7

Original line number	Diff line number	Diff line
		@@ -40,7 +40,9 @@ const double ev_convert = utils::get_conversion_factor(utils::ENERGY, utils::MET
		// 1atm in bar
		const double p_convert = 1.01325;
		// relative error for comparing numbers
		const double rel_error = 1.0e-7;
		// cannot use smaller value due to lack of consistency
		// of data in update.cpp. could be 1.0e-12
		const double rel_error = 5.0e-7;

		class PairUnitConvertTest : public ::testing::Test {
		protected:
		@@ -171,6 +173,49 @@ TEST_F(PairUnitConvertTest, lj_cut)
		EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
		}

		TEST_F(PairUnitConvertTest, sw)
		{
		// check if the prerequisite pair style is available
		if (!info->has_style("pair", "sw")) GTEST_SKIP();

		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("units metal");
		lmp->input->one("read_data test_pair_unit_convert.data");
		lmp->input->one("pair_style sw");
		lmp->input->one("pair_coeff * * GaN.sw Ga N");
		lmp->input->one("run 0 post no");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		// copy pressure, energy, and force from first step
		double pold;
		lmp->output->thermo->evaluate_keyword("press", &pold);
		double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
		double **f = lmp->atom->f;
		for (int i = 0; i < 4; ++i)
		for (int j = 0; j < 3; ++j)
		fold[i][j] = f[i][j];

		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("clear");
		lmp->input->one("units real");
		lmp->input->one("read_data test_pair_unit_convert.data");
		lmp->input->one("pair_style sw");
		lmp->input->one("pair_coeff * * GaN.sw Ga N");
		lmp->input->one("run 0 post no");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		double pnew;
		lmp->output->thermo->evaluate_keyword("press", &pnew);
		EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
		double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
		EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));

		f = lmp->atom->f;
		for (int i = 0; i < 4; ++i)
		for (int j = 0; j < 3; ++j)
		EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
		}

		TEST_F(PairUnitConvertTest, tersoff)
		{
		// check if the prerequisite pair style is available
		@@ -256,6 +301,7 @@ TEST_F(PairUnitConvertTest, tersoff_mod)
		for (int j = 0; j < 3; ++j)
		EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
		}

		TEST_F(PairUnitConvertTest, tersoff_mod_c)
		{
		// check if the prerequisite pair style is available
		@@ -342,16 +388,16 @@ TEST_F(PairUnitConvertTest, tersoff_table)
		EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
		}

		TEST_F(PairUnitConvertTest, sw)
		TEST_F(PairUnitConvertTest, vashishta)
		{
		// check if the prerequisite pair style is available
		if (!info->has_style("pair", "sw")) GTEST_SKIP();
		if (!info->has_style("pair", "vashishta")) GTEST_SKIP();

		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("units metal");
		lmp->input->one("read_data test_pair_unit_convert.data");
		lmp->input->one("pair_style sw");
		lmp->input->one("pair_coeff * * GaN.sw Ga N");
		lmp->input->one("pair_style vashishta");
		lmp->input->one("pair_coeff * * SiC.vashishta Si C");
		lmp->input->one("run 0 post no");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		@@ -368,8 +414,8 @@ TEST_F(PairUnitConvertTest, sw)
		lmp->input->one("clear");
		lmp->input->one("units real");
		lmp->input->one("read_data test_pair_unit_convert.data");
		lmp->input->one("pair_style sw");
		lmp->input->one("pair_coeff * * GaN.sw Ga N");
		lmp->input->one("pair_style vashishta");
		lmp->input->one("pair_coeff * * SiC.vashishta Si C");
		lmp->input->one("run 0 post no");
		if (!verbose) ::testing::internal::GetCapturedStdout();

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