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modernize fix instance lookup

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This commit is contained in:
Axel Kohlmeyer
2024-06-22 20:03:14 -04:00
parent b8cbd1bfc3
commit 5693c8ac33
1 changed files with 126 additions and 140 deletions
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266
unittest/force-styles/test_fix_timestep.cpp
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@ -190,33 +190,31 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// natoms
writer.emit("natoms", natoms);
int ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
auto ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
std::cerr << "ERROR: no fix defined with fix ID 'test'\n";
exit(1);
} else {
Fix *fix = lmp->modify->fix[ifix];
// run_stress, if enabled
if (fix->thermo_virial) {
auto stress = fix->virial;
if (ifix->thermo_virial) {
auto stress = ifix->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}",
stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
}
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
writer.emit("global_scalar", value);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->size_vector;
block = std::to_string(num);
for (int i = 0; i < num; ++i)
block += fmt::format(" {}", fix->compute_vector(i));
block += fmt::format(" {}", ifix->compute_vector(i));
writer.emit_block("global_vector", block);
}
}
@ -283,37 +281,36 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
int ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
auto ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
epsilon);
}
// check t_target for thermostats
int dim = -1;
double *ptr = (double *)fix->extract("t_target", dim);
double *ptr = (double *)ifix->extract("t_target", dim);
if ((ptr != nullptr) && (dim == 0)) {
int ivar = lmp->input->variable->find("t_target");
if (ivar >= 0) {
@ -333,31 +330,30 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
epsilon);
}
if (print_stats && stats.has_data())
@ -372,31 +368,30 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
epsilon);
}
if (print_stats && stats.has_data())
@ -406,9 +401,9 @@ TEST(FixTimestep, plain)
// rigid fixes need work to test properly with r-RESPA.
// fix nve/limit cannot work with r-RESPA
ifix = lmp->modify->find_fix("test");
if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") &&
!utils::strmatch(lmp->modify->fix[ifix]->style, "^nve/limit")) {
ifix = lmp->modify->get_fix_by_id("test");
if (ifix && !utils::strmatch(ifix->style, "^rigid") &&
!utils::strmatch(ifix->style, "^nve/limit")) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
@ -424,31 +419,30 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress,
1000 * epsilon);
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, respa)", ifix->virial,
test_config.run_stress, 1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
@ -462,31 +456,30 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, respa)", ifix->virial, test_config.run_stress,
1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
@ -501,31 +494,30 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, respa)", ifix->virial, test_config.run_stress,
1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
@ -584,37 +576,36 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
int ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
auto ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
epsilon);
}
// check t_target for thermostats
int dim = -1;
double *ptr = (double *)fix->extract("t_target", dim);
double *ptr = (double *)ifix->extract("t_target", dim);
if ((ptr != nullptr) && (dim == 0)) {
int ivar = lmp->input->variable->find("t_target");
if (ivar >= 0) {
@ -634,31 +625,30 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
epsilon);
}
if (print_stats && stats.has_data())
@ -673,31 +663,30 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
epsilon);
}
if (print_stats && stats.has_data())
@ -707,8 +696,8 @@ TEST(FixTimestep, omp)
// rigid fixes need work to test properly with r-RESPA,
// also, torque is not supported by respa/omp
ifix = lmp->modify->find_fix("test");
if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && !lmp->atom->torque) {
ifix = lmp->modify->get_fix_by_id("test");
if (ifix && !utils::strmatch(ifix->style, "^rigid") && !lmp->atom->torque) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
@ -725,31 +714,30 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress,
1000 * epsilon);
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, respa)", ifix->virial,
test_config.run_stress, 1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
@ -763,31 +751,30 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, respa)", ifix->virial, test_config.run_stress,
1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
@ -802,31 +789,30 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, respa)", ifix->virial, test_config.run_stress,
1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())