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Add EXPECT_POSITIONS() and EXPECT_VELOCITIES() test utils

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This commit is contained in:
Richard Berger
2021-11-23 12:21:27 -05:00
parent 32a53a1ae3
commit 073b586eee
3 changed files with 55 additions and 244 deletions
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267
unittest/force-styles/test_fix_timestep.cpp
View File

@ -282,29 +282,10 @@ TEST(FixTimestep, plain)
double epsilon = test_config.epsilon; double epsilon = test_config.epsilon;
auto tag = lmp->atom->tag;
auto x = lmp->atom->x;
auto v = lmp->atom->v;
ErrorStats stats; ErrorStats stats;
stats.reset();
const std::vector<coord_t> &x_ref = test_config.run_pos;
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, normal run, verlet: " << stats << std::endl;
const std::vector<coord_t> &v_ref = test_config.run_vel; EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
stats.reset(); EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, normal run, verlet: " << stats << std::endl;
int ifix = lmp->modify->find_fix("test"); int ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -352,26 +333,8 @@ TEST(FixTimestep, plain)
restart_lammps(lmp, test_config, false, false); restart_lammps(lmp, test_config, false, false);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
tag = lmp->atom->tag; EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
x = lmp->atom->x; EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, restart, verlet: " << stats << std::endl;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, restart, verlet: " << stats << std::endl;
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -408,26 +371,8 @@ TEST(FixTimestep, plain)
restart_lammps(lmp, test_config, true, false); restart_lammps(lmp, test_config, true, false);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
x = lmp->atom->x; EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon);
tag = lmp->atom->tag; EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon);
stats.reset();
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, rmass, verlet: " << stats << std::endl;
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, rmass, verlet: " << stats << std::endl;
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -478,26 +423,8 @@ TEST(FixTimestep, plain)
// lower required precision by two orders of magnitude to accommodate respa // lower required precision by two orders of magnitude to accommodate respa
epsilon *= 100.0; epsilon *= 100.0;
tag = lmp->atom->tag; EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon);
x = lmp->atom->x; EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon);
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, normal run, respa: " << stats << std::endl;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, normal run, respa: " << stats << std::endl;
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -533,26 +460,8 @@ TEST(FixTimestep, plain)
restart_lammps(lmp, test_config, false, true); restart_lammps(lmp, test_config, false, true);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
tag = lmp->atom->tag; EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon);
x = lmp->atom->x; EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon);
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, restart, respa: " << stats << std::endl;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, restart, respa: " << stats << std::endl;
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -589,26 +498,8 @@ TEST(FixTimestep, plain)
restart_lammps(lmp, test_config, true, true); restart_lammps(lmp, test_config, true, true);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
x = lmp->atom->x; EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon);
tag = lmp->atom->tag; EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon);
stats.reset();
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, rmass, respa: " << stats << std::endl;
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, rmass, respa: " << stats << std::endl;
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -685,29 +576,10 @@ TEST(FixTimestep, omp)
double epsilon = test_config.epsilon; double epsilon = test_config.epsilon;
auto tag = lmp->atom->tag;
auto x = lmp->atom->x;
auto v = lmp->atom->v;
ErrorStats stats; ErrorStats stats;
stats.reset();
const std::vector<coord_t> &x_ref = test_config.run_pos;
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, normal run, verlet: " << stats << std::endl;
const std::vector<coord_t> &v_ref = test_config.run_vel; EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
stats.reset(); EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, normal run, verlet: " << stats << std::endl;
int ifix = lmp->modify->find_fix("test"); int ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -755,26 +627,8 @@ TEST(FixTimestep, omp)
restart_lammps(lmp, test_config, false, false); restart_lammps(lmp, test_config, false, false);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
tag = lmp->atom->tag; EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
x = lmp->atom->x; EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, restart, verlet: " << stats << std::endl;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, restart, verlet: " << stats << std::endl;
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -811,26 +665,8 @@ TEST(FixTimestep, omp)
restart_lammps(lmp, test_config, true, false); restart_lammps(lmp, test_config, true, false);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
x = lmp->atom->x; EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon);
tag = lmp->atom->tag; EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon);
stats.reset();
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, rmass, verlet: " << stats << std::endl;
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, rmass, verlet: " << stats << std::endl;
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -880,27 +716,8 @@ TEST(FixTimestep, omp)
// lower required precision by two orders of magnitude to accommodate respa // lower required precision by two orders of magnitude to accommodate respa
epsilon *= 100.0; epsilon *= 100.0;
tag = lmp->atom->tag; EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon);
x = lmp->atom->x; EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon);
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, normal run, respa: " << stats << std::endl;
printf("x1\n");
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, normal run, respa: " << stats << std::endl;
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -936,26 +753,8 @@ TEST(FixTimestep, omp)
restart_lammps(lmp, test_config, false, true); restart_lammps(lmp, test_config, false, true);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
tag = lmp->atom->tag; EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon);
x = lmp->atom->x; EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon);
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, restart, respa: " << stats << std::endl;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, restart, respa: " << stats << std::endl;
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -992,26 +791,8 @@ TEST(FixTimestep, omp)
restart_lammps(lmp, test_config, true, true); restart_lammps(lmp, test_config, true, true);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
x = lmp->atom->x; EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon);
tag = lmp->atom->tag; EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon);
stats.reset();
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, rmass, respa: " << stats << std::endl;
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, rmass, respa: " << stats << std::endl;
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {

30
unittest/force-styles/test_main.cpp
View File

@ -59,7 +59,35 @@ void EXPECT_FORCES(const std::string & name, Atom * atom, const std::vector<coor
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, 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); EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
} }
if (print_stats) std::cerr << name << " stats, newton on: " << stats << std::endl; if (print_stats) std::cerr << name << " stats" << stats << std::endl;
}
void EXPECT_POSITIONS(const std::string & name, Atom * atom, const std::vector<coord_t> & x_ref, double epsilon) {
double ** x = atom->x;
tagint * tag = atom->tag;
const int nlocal = atom->nlocal;
ASSERT_EQ(nlocal + 1, x_ref.size());
ErrorStats stats;
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << name << " stats" << stats << std::endl;
}
void EXPECT_VELOCITIES(const std::string & name, Atom * atom, const std::vector<coord_t> & v_ref, double epsilon) {
double ** v = atom->v;
tagint * tag = atom->tag;
const int nlocal = atom->nlocal;
ASSERT_EQ(nlocal + 1, v_ref.size());
ErrorStats stats;
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << name << " stats" << stats << std::endl;
} }
// common read_yaml_file function // common read_yaml_file function

2
unittest/force-styles/test_main.h
View File

@ -39,5 +39,7 @@ void write_yaml_header(class YamlWriter *writer, TestConfig *cfg, const char *ve
void EXPECT_STRESS(const std::string & name, double * stress, const stress_t & expected_stress, double epsilon); void EXPECT_STRESS(const std::string & name, double * stress, const stress_t & expected_stress, double epsilon);
void EXPECT_FORCES(const std::string & name, LAMMPS_NS::Atom * atom, const std::vector<coord_t> & f_ref, double epsilon); void EXPECT_FORCES(const std::string & name, LAMMPS_NS::Atom * atom, const std::vector<coord_t> & f_ref, double epsilon);
void EXPECT_POSITIONS(const std::string & name, LAMMPS_NS::Atom * atom, const std::vector<coord_t> & x_ref, double epsilon);
void EXPECT_VELOCITIES(const std::string & name, LAMMPS_NS::Atom * atom, const std::vector<coord_t> & v_ref, double epsilon);
#endif #endif