fix multiple bugs in pair style tester for Pair::single() (43171052) · Commits · 郑智淋 / lammps

unittest/force-styles/pair_style.cpp

+7 −6

Original line number	Diff line number	Diff line
		@@ -1148,9 +1148,10 @@ TEST(PairStyle, single) {
		// create (only) two atoms
		command("mass * 1.0");
		command("create_atoms 1 single 0.0 -0.75 0.4 units box");
		command("create_atoms 2 single 0.5 0.25 -0.1 units box");
		command("create_atoms 2 single 1.5 0.25 -0.1 units box");
		command("set atom 1 charge -0.5");
		command("set atom 2 charge 0.5");
		command("special_bonds lj/coul 1.0 1.0 1.0");

		if (molecular) {
		command("create_bonds single/bond 1 1 2");
		@@ -1181,7 +1182,7 @@ TEST(PairStyle, single) {
		ErrorStats stats;

		epair[0] = pair->eng_vdwl + pair->eng_coul;
		esngl[0] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle);
		esngl[0] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle);
		EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon);
		EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon);
		EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon);
		@@ -1190,7 +1191,7 @@ TEST(PairStyle, single) {
		EXPECT_FP_LE_WITH_EPS(f[idx2][2], fsingle*delz, epsilon);

		if (!verbose) ::testing::internal::CaptureStdout();
		command("displace_atoms all random 1.0 1.0 1.0 723456");
		command("displace_atoms all random 0.5 0.5 0.5 723456");
		command("run 0 post no");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		@@ -1205,7 +1206,7 @@ TEST(PairStyle, single) {
		fsingle = 0.0;

		epair[1] = pair->eng_vdwl + pair->eng_coul;
		esngl[1] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle);
		esngl[1] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle);
		EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon);
		EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon);
		EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon);
		@@ -1229,7 +1230,7 @@ TEST(PairStyle, single) {
		fsingle = 0.0;

		epair[2] = pair->eng_vdwl + pair->eng_coul;
		esngl[2] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle);
		esngl[2] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle);
		EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon);
		EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon);
		EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon);
		@@ -1253,7 +1254,7 @@ TEST(PairStyle, single) {
		fsingle = 0.0;

		epair[3] = pair->eng_vdwl + pair->eng_coul;
		esngl[3] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle);
		esngl[3] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle);
		EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon);
		EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon);
		EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon);

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