update unit tests, too (47b3039b) · Commits · 郑智淋 / lammps

unittest/force-styles/test_angle_style.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -763,7 +763,7 @@ TEST(AngleStyle, single)
		// gather some information and skip if unsupported
		int nangletypes = lmp->atom->nangletypes;
		int molecular = lmp->atom->molecular;
		if (molecular != 1) {
		if (molecular != Atom::MOLECULAR) {
		std::cerr << "Only simple molecular atom styles are supported\n";
		if (!verbose) ::testing::internal::CaptureStdout();
		cleanup_lammps(lmp, test_config);

+1 −1

Original line number	Diff line number	Diff line
		@@ -762,7 +762,7 @@ TEST(BondStyle, single)
		// gather some information and skip if unsupported
		int nbondtypes = lmp->atom->nbondtypes;
		int molecular = lmp->atom->molecular;
		if (molecular != 1) {
		if (molecular != Atom::MOLECULAR) {
		std::cerr << "Only simple molecular atom styles are supported\n";
		if (!verbose) ::testing::internal::CaptureStdout();
		cleanup_lammps(lmp, test_config);

+4 −4

Original line number	Diff line number	Diff line
		@@ -1082,7 +1082,7 @@ TEST(PairStyle, single)
		// gather some information and skip if unsupported
		int ntypes = lmp->atom->ntypes;
		int molecular = lmp->atom->molecular;
		if (molecular > 1) {
		if (molecular > Atom::MOLECULAR) {
		std::cerr << "Only atomic and simple molecular atom styles are supported\n";
		if (!verbose) ::testing::internal::CaptureStdout();
		cleanup_lammps(lmp, test_config);
		@@ -1146,7 +1146,7 @@ TEST(PairStyle, single)
		command("boundary p p p");
		command("newton ${newton_pair} ${newton_bond}");

		if (molecular) {
		if (molecular == Atom::MOLECULAR) {
		command("special_bonds lj/coul "
		"${bond_factor} ${angle_factor} ${dihedral_factor}");
		}
		@@ -1155,7 +1155,7 @@ TEST(PairStyle, single)
		command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box");

		auto cmd = fmt::format("create_box {} box", ntypes);
		if (molecular) {
		if (molecular == Atom::MOLECULAR) {
		cmd += " bond/types 1"
		" extra/bond/per/atom 1"
		" extra/special/per/atom 1";
		@@ -1181,7 +1181,7 @@ TEST(PairStyle, single)
		command("set atom 2 mol 2");
		command("special_bonds lj/coul 1.0 1.0 1.0");

		if (molecular) {
		if (molecular == Atom::MOLECULAR) {
		command("create_bonds single/bond 1 1 2");
		command("bond_style zero");
		command("bond_coeff 1 2.0");

+64 −64

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