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fix multiple bugs in pair style tester for Pair::single()

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This commit is contained in:
Axel Kohlmeyer
2020-05-29 23:46:37 -04:00
parent d173ea4ad9
commit 43171052d5
1 changed files with 7 additions and 6 deletions
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13
unittest/force-styles/pair_style.cpp
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@ -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);