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modernize and reformat with clang-tidy and clang-format

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This commit is contained in:
Axel Kohlmeyer
2024-07-04 11:17:54 -04:00
parent cefe76919c
commit da2bd44b73
55 changed files with 980 additions and 971 deletions
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34
unittest/force-styles/test_fix_timestep.cpp
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@ -71,7 +71,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_re
// check if prerequisite styles are available
Info *info = new Info(lmp);
int nfail = 0;
for (auto &prerequisite : cfg.prerequisites) {
for (const auto &prerequisite : cfg.prerequisites) {
std::string style = prerequisite.second;
// this is a test for fix styles, so if the suffixed
@ -97,7 +97,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_re
};
command("variable input_dir index " + INPUT_FOLDER);
for (auto &pre_command : cfg.pre_commands)
for (const auto &pre_command : cfg.pre_commands)
command(pre_command);
std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file);
@ -128,7 +128,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_re
command("group solute molecule 1:2");
command("group solvent molecule 3:5");
for (auto &post_command : cfg.post_commands)
for (const auto &post_command : cfg.post_commands)
command(post_command);
command("timestep 0.25");
@ -158,10 +158,10 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use
if (use_respa) command("run_style respa 2 1 bond 1 pair 2");
for (auto &post_command : cfg.post_commands)
for (const auto &post_command : cfg.post_commands)
command(post_command);
auto ifix = lmp->modify->get_fix_by_id("test");
auto *ifix = lmp->modify->get_fix_by_id("test");
if (ifix && !utils::strmatch(ifix->style, "^move")) {
// must be set to trigger calling Fix::reset_dt() with timestep
lmp->update->first_update = 1;
@ -198,16 +198,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// natoms
writer.emit("natoms", natoms);
auto ifix = lmp->modify->get_fix_by_id("test");
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 {
// run_stress, if enabled
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]);
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);
}
@ -229,7 +229,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_pos
block.clear();
auto x = lmp->atom->x;
auto *x = lmp->atom->x;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, x[j][0], x[j][1], x[j][2]);
@ -238,7 +238,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_vel
block.clear();
auto v = lmp->atom->v;
auto *v = lmp->atom->v;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, v[j][0], v[j][1], v[j][2]);
@ -289,7 +289,7 @@ 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);
auto ifix = lmp->modify->get_fix_by_id("test");
auto *ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
@ -317,8 +317,8 @@ TEST(FixTimestep, plain)
// check t_target for thermostats
int dim = -1;
double *ptr = (double *)ifix->extract("t_target", dim);
int dim = -1;
auto *ptr = (double *)ifix->extract("t_target", dim);
if ((ptr != nullptr) && (dim == 0)) {
int ivar = lmp->input->variable->find("t_target");
if (ivar >= 0) {
@ -583,7 +583,7 @@ 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);
auto ifix = lmp->modify->get_fix_by_id("test");
auto *ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
@ -611,8 +611,8 @@ TEST(FixTimestep, omp)
// check t_target for thermostats
int dim = -1;
double *ptr = (double *)ifix->extract("t_target", dim);
int dim = -1;
auto *ptr = (double *)ifix->extract("t_target", dim);
if ((ptr != nullptr) && (dim == 0)) {
int ivar = lmp->input->variable->find("t_target");
if (ivar >= 0) {