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Use EXPECT_FORCES() in more testers

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This commit is contained in:
Richard Berger
2021-11-23 11:46:33 -05:00
parent 615b7ceca2
commit 32a53a1ae3
4 changed files with 61 additions and 456 deletions
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128
unittest/force-styles/test_angle_style.cpp
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@ -334,20 +334,10 @@ TEST(AngleStyle, plain)
double epsilon = test_config.epsilon;
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
ErrorStats stats;
stats.reset();
const std::vector<coord_t> &f_ref = test_config.init_forces;
ASSERT_EQ(nlocal + 1, f_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
auto angle = lmp->force->angle;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon);
stats.reset();
@ -358,19 +348,7 @@ TEST(AngleStyle, plain)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
}
if (print_stats) std::cerr << "run_forces stats, newton on: " << stats << std::endl;
EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon);
stats.reset();
@ -387,18 +365,9 @@ TEST(AngleStyle, plain)
// skip over these tests if newton bond is forced to be on
if (lmp->force->newton_bond == 0) {
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
angle = lmp->force->angle;
EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, 2*epsilon);
stats.reset();
@ -409,16 +378,7 @@ TEST(AngleStyle, plain)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
}
if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl;
EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon);
stats.reset();
@ -433,18 +393,8 @@ TEST(AngleStyle, plain)
restart_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, f_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl;
angle = lmp->force->angle;
EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon);
stats.reset();
@ -455,18 +405,8 @@ TEST(AngleStyle, plain)
data_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, f_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl;
angle = lmp->force->angle;
EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon);
stats.reset();
@ -514,20 +454,10 @@ TEST(AngleStyle, omp)
// relax error a bit for OPENMP package
double epsilon = 5.0 * test_config.epsilon;
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
const std::vector<coord_t> &f_ref = test_config.init_forces;
ErrorStats stats;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
auto angle = lmp->force->angle;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, 10 * epsilon);
stats.reset();
@ -538,19 +468,7 @@ TEST(AngleStyle, omp)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
}
if (print_stats) std::cerr << "run_forces stats, newton on: " << stats << std::endl;
EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, 10 * epsilon);
stats.reset();
@ -570,18 +488,9 @@ TEST(AngleStyle, omp)
// skip over these tests if newton bond is forced to be on
if (lmp->force->newton_bond == 0) {
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
angle = lmp->force->angle;
EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, 10 * epsilon);
stats.reset();
@ -592,16 +501,7 @@ TEST(AngleStyle, omp)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
}
if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl;
EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, 10 * epsilon);
stats.reset();