ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Revert "add 'atom type' test option to force style tests"

Browse Source 
This reverts commit 7709dfa118.
This commit is contained in:
Jacob Gissinger
2023-02-21 12:58:55 -05:00
parent cdcc33aebc
commit 633ae8bc40
6 changed files with 0 additions and 50 deletions
Download Patch File Download Diff File Expand all files Collapse all files

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

@ -70,7 +70,6 @@ public:
std::vector<coord_t> restart_pos; std::vector<coord_t> restart_pos;
std::vector<coord_t> run_vel; std::vector<coord_t> run_vel;
std::vector<coord_t> restart_vel; std::vector<coord_t> restart_vel;
std::vector<int> run_atom_types;
TestConfig() : TestConfig() :
lammps_version(""), date_generated(""), basename(""), epsilon(1.0e-14), input_file(""), lammps_version(""), date_generated(""), basename(""), epsilon(1.0e-14), input_file(""),
@ -95,7 +94,6 @@ public:
restart_pos.clear(); restart_pos.clear();
run_vel.clear(); run_vel.clear();
restart_vel.clear(); restart_vel.clear();
run_atom_types.clear();
global_vector.clear(); global_vector.clear();
} }
TestConfig(const TestConfig &) = delete; TestConfig(const TestConfig &) = delete;

15
unittest/force-styles/test_config_reader.cpp
View File

@ -48,7 +48,6 @@ TestConfigReader::TestConfigReader(TestConfig &config) : config(config)
consumers["run_forces"] = &TestConfigReader::run_forces; consumers["run_forces"] = &TestConfigReader::run_forces;
consumers["run_pos"] = &TestConfigReader::run_pos; consumers["run_pos"] = &TestConfigReader::run_pos;
consumers["run_vel"] = &TestConfigReader::run_vel; consumers["run_vel"] = &TestConfigReader::run_vel;
consumers["run_atom_types"] = &TestConfigReader::run_atom_types;
consumers["pair_style"] = &TestConfigReader::pair_style; consumers["pair_style"] = &TestConfigReader::pair_style;
consumers["pair_coeff"] = &TestConfigReader::pair_coeff; consumers["pair_coeff"] = &TestConfigReader::pair_coeff;
@ -229,20 +228,6 @@ void TestConfigReader::run_vel(const yaml_event_t &event)
} }
} }
void TestConfigReader::run_atom_types(const yaml_event_t &event)
{
config.run_atom_types.clear();
config.run_atom_types.resize(config.natoms + 1);
std::stringstream data((char *)event.data.scalar.value);
std::string line;
while (std::getline(data, line, '\n')) {
int tag, atom_type;
sscanf(line.c_str(), "%d %d", &tag, &atom_type);
config.run_atom_types[tag] = atom_type;
}
}
void TestConfigReader::pair_style(const yaml_event_t &event) void TestConfigReader::pair_style(const yaml_event_t &event)
{ {
config.pair_style = (char *)event.data.scalar.value; config.pair_style = (char *)event.data.scalar.value;

1
unittest/force-styles/test_config_reader.h
View File

@ -41,7 +41,6 @@ public:
void run_forces(const yaml_event_t &event); void run_forces(const yaml_event_t &event);
void run_pos(const yaml_event_t &event); void run_pos(const yaml_event_t &event);
void run_vel(const yaml_event_t &event); void run_vel(const yaml_event_t &event);
void run_atom_types(const yaml_event_t &event);
void pair_style(const yaml_event_t &event); void pair_style(const yaml_event_t &event);
void pair_coeff(const yaml_event_t &event); void pair_coeff(const yaml_event_t &event);
void bond_style(const yaml_event_t &event); void bond_style(const yaml_event_t &event);

12
unittest/force-styles/test_fix_timestep.cpp
View File

@ -284,7 +284,6 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon); 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); EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
EXPECT_ATOM_TYPES("run_atom_types (normal run, verlet)", lmp->atom, test_config.run_atom_types);
int ifix = lmp->modify->find_fix("test"); int ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -335,7 +334,6 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon); 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); EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
EXPECT_ATOM_TYPES("run_atom_types (restart, verlet)", lmp->atom, test_config.run_atom_types);
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -375,7 +373,6 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon); 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); EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon);
EXPECT_ATOM_TYPES("run_atom_types (rmass, verlet)", lmp->atom, test_config.run_atom_types);
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -429,7 +426,6 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon); 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); EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon);
EXPECT_ATOM_TYPES("run_atom_types (normal run, respa)", lmp->atom, test_config.run_atom_types);
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -468,7 +464,6 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon); 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); EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon);
EXPECT_ATOM_TYPES("run_atom_types (restart, respa)", lmp->atom, test_config.run_atom_types);
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -508,7 +503,6 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon); 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); EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon);
EXPECT_ATOM_TYPES("run_atom_types (rmass, respa)", lmp->atom, test_config.run_atom_types);
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -590,7 +584,6 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon); 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); EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
EXPECT_ATOM_TYPES("run_atom_types (normal run, verlet)", lmp->atom, test_config.run_atom_types);
int ifix = lmp->modify->find_fix("test"); int ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -641,7 +634,6 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon); 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); EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
EXPECT_ATOM_TYPES("run_atom_types (restart, verlet)", lmp->atom, test_config.run_atom_types);
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -681,7 +673,6 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon); 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); EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon);
EXPECT_ATOM_TYPES("run_atom_types (rmass, verlet)", lmp->atom, test_config.run_atom_types);
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -734,7 +725,6 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon); 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); EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon);
EXPECT_ATOM_TYPES("run_atom_types (normal run, respa)", lmp->atom, test_config.run_atom_types);
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -773,7 +763,6 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon); 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); EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon);
EXPECT_ATOM_TYPES("run_atom_types (restart, respa)", lmp->atom, test_config.run_atom_types);
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
@ -813,7 +802,6 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon); 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); EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon);
EXPECT_ATOM_TYPES("run_atom_types (rmass, respa)", lmp->atom, test_config.run_atom_types);
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {

19
unittest/force-styles/test_main.cpp
View File

@ -70,7 +70,6 @@ void EXPECT_FORCES(const std::string &name, Atom *atom, const std::vector<coord_
void EXPECT_POSITIONS(const std::string &name, Atom *atom, const std::vector<coord_t> &x_ref, void EXPECT_POSITIONS(const std::string &name, Atom *atom, const std::vector<coord_t> &x_ref,
double epsilon) double epsilon)
{ {
if (x_ref.empty()) return;
SCOPED_TRACE("EXPECT_POSITIONS: " + name); SCOPED_TRACE("EXPECT_POSITIONS: " + name);
double **x = atom->x; double **x = atom->x;
tagint *tag = atom->tag; tagint *tag = atom->tag;
@ -88,7 +87,6 @@ void EXPECT_POSITIONS(const std::string &name, Atom *atom, const std::vector<coo
void EXPECT_VELOCITIES(const std::string &name, Atom *atom, const std::vector<coord_t> &v_ref, void EXPECT_VELOCITIES(const std::string &name, Atom *atom, const std::vector<coord_t> &v_ref,
double epsilon) double epsilon)
{ {
if (v_ref.empty()) return;
SCOPED_TRACE("EXPECT_VELOCITIES: " + name); SCOPED_TRACE("EXPECT_VELOCITIES: " + name);
double **v = atom->v; double **v = atom->v;
tagint *tag = atom->tag; tagint *tag = atom->tag;
@ -103,23 +101,6 @@ void EXPECT_VELOCITIES(const std::string &name, Atom *atom, const std::vector<co
if (print_stats) std::cerr << name << " stats" << stats << std::endl; if (print_stats) std::cerr << name << " stats" << stats << std::endl;
} }
void EXPECT_ATOM_TYPES(const std::string &name, Atom *atom, const std::vector<int> &at_ref)
{
if (at_ref.empty()) return;
SCOPED_TRACE("EXPECT_ATOM_TYPES: " + name);
int *type = atom->type;
tagint *tag = atom->tag;
const int nlocal = atom->nlocal;
ASSERT_EQ(nlocal + 1, at_ref.size());
ErrorStats stats;
for (int i = 0; i < nlocal; ++i) {
EXPECT_EQ(type[i], at_ref[tag[i]]);
EXPECT_EQ(type[i], at_ref[tag[i]]);
EXPECT_EQ(type[i], at_ref[tag[i]]);
}
if (print_stats) std::cerr << name << " stats" << stats << std::endl;
}
// common read_yaml_file function // common read_yaml_file function
bool read_yaml_file(const char *infile, TestConfig &config) bool read_yaml_file(const char *infile, TestConfig &config)
{ {

1
unittest/force-styles/test_main.h
View File

@ -41,6 +41,5 @@ void EXPECT_STRESS(const std::string & name, double * stress, const stress_t & e
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_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); void EXPECT_VELOCITIES(const std::string & name, LAMMPS_NS::Atom * atom, const std::vector<coord_t> & v_ref, double epsilon);
void EXPECT_ATOM_TYPES(const std::string & name, LAMMPS_NS::Atom * atom, const std::vector<int> & at_ref);
#endif #endif