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enable aligning consecutive assignments

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This commit is contained in:
Axel Kohlmeyer
2020-06-13 02:05:13 -04:00
parent 3db944decc
commit 9c3d108bbc
12 changed files with 328 additions and 302 deletions
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195
unittest/force-styles/bond_style.cpp
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@ -72,7 +72,7 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
// check if prerequisite styles are available
Info *info = new Info(lmp);
int nfail = 0;
int nfail = 0;
for (auto &prerequisite : cfg.prerequisites) {
std::string style = prerequisite.second;
@ -217,8 +217,9 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
{
// initialize system geometry
const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = sizeof(args) / sizeof(char *);
LAMMPS *lmp = init_lammps(argc, argv, config);
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
@ -229,7 +230,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
return;
}
const int natoms = lmp->atom->natoms;
const int natoms = lmp->atom->natoms;
const int bufsize = 256;
char buf[bufsize];
std::string block("");
@ -241,8 +242,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// date_generated
std::time_t now = time(NULL);
block = ctime(&now);
block = block.substr(0, block.find("\n") - 1);
block = ctime(&now);
block = block.substr(0, block.find("\n") - 1);
writer.emit("date_generated", block);
// epsilon
@ -312,7 +313,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// init_forces
block.clear();
double **f = lmp->atom->f;
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
for (int i = 0; i < natoms; ++i) {
snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
@ -334,7 +335,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit_block("run_stress", buf);
block.clear();
f = lmp->atom->f;
f = lmp->atom->f;
tag = lmp->atom->tag;
for (int i = 0; i < natoms; ++i) {
snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
@ -350,11 +351,13 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
TEST(BondStyle, plain)
{
const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -375,8 +378,8 @@ TEST(BondStyle, plain)
ASSERT_EQ(lmp->atom->natoms, nlocal);
double epsilon = test_config.epsilon;
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
ErrorStats stats;
stats.reset();
const std::vector<coord_t> &f_ref = test_config.init_forces;
@ -388,7 +391,7 @@ TEST(BondStyle, plain)
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
Bond *bond = lmp->force->bond;
Bond *bond = lmp->force->bond;
double *stress = bond->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
@ -407,8 +410,8 @@ TEST(BondStyle, plain)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stress = bond->virial;
f = lmp->atom->f;
stress = bond->virial;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
@ -430,7 +433,7 @@ TEST(BondStyle, plain)
if (print_stats) std::cerr << "run_stress stats, newton on: " << stats << std::endl;
stats.reset();
int id = lmp->modify->find_compute("sum");
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
@ -444,7 +447,7 @@ TEST(BondStyle, plain)
// skip over these tests if newton bond is forced to be on
if (lmp->force->newton_bond == 0) {
f = lmp->atom->f;
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
@ -454,7 +457,7 @@ TEST(BondStyle, plain)
}
if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
bond = lmp->force->bond;
bond = lmp->force->bond;
stress = bond->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2 * epsilon);
@ -473,7 +476,7 @@ TEST(BondStyle, plain)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
f = lmp->atom->f;
stress = bond->virial;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
@ -494,7 +497,7 @@ TEST(BondStyle, plain)
if (print_stats) std::cerr << "run_stress stats, newton off:" << stats << std::endl;
stats.reset();
id = lmp->modify->find_compute("sum");
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
@ -505,7 +508,7 @@ TEST(BondStyle, plain)
restart_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, f_ref.size());
@ -516,7 +519,7 @@ TEST(BondStyle, plain)
}
if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl;
bond = lmp->force->bond;
bond = lmp->force->bond;
stress = bond->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
@ -535,7 +538,7 @@ TEST(BondStyle, plain)
data_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, f_ref.size());
@ -546,7 +549,7 @@ TEST(BondStyle, plain)
}
if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl;
bond = lmp->force->bond;
bond = lmp->force->bond;
stress = bond->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
@ -571,11 +574,13 @@ TEST(BondStyle, omp)
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -596,9 +601,9 @@ TEST(BondStyle, omp)
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for USER-OMP package
double epsilon = 5.0 * test_config.epsilon;
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
double epsilon = 5.0 * test_config.epsilon;
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
const std::vector<coord_t> &f_ref = test_config.init_forces;
ErrorStats stats;
stats.reset();
@ -609,7 +614,7 @@ TEST(BondStyle, omp)
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
Bond *bond = lmp->force->bond;
Bond *bond = lmp->force->bond;
double *stress = bond->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
@ -628,8 +633,8 @@ TEST(BondStyle, omp)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stress = bond->virial;
f = lmp->atom->f;
stress = bond->virial;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
@ -651,7 +656,7 @@ TEST(BondStyle, omp)
if (print_stats) std::cerr << "run_stress stats, newton on: " << stats << std::endl;
stats.reset();
int id = lmp->modify->find_compute("sum");
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with bond style hybrid
@ -668,7 +673,7 @@ TEST(BondStyle, omp)
// skip over these tests if newton bond is forced to be on
if (lmp->force->newton_bond == 0) {
f = lmp->atom->f;
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
@ -678,7 +683,7 @@ TEST(BondStyle, omp)
}
if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
bond = lmp->force->bond;
bond = lmp->force->bond;
stress = bond->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
@ -717,7 +722,7 @@ TEST(BondStyle, omp)
if (print_stats) std::cerr << "run_stress stats, newton off:" << stats << std::endl;
stats.reset();
id = lmp->modify->find_compute("sum");
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with bond style hybrid
@ -735,8 +740,9 @@ TEST(BondStyle, omp)
TEST(BondStyle, single)
{
const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = sizeof(args) / sizeof(char *);
// create a LAMMPS instance with standard settings to detect the number of atom types
if (!verbose) ::testing::internal::CaptureStdout();
@ -754,7 +760,7 @@ TEST(BondStyle, single)
// gather some information and skip if unsupported
int nbondtypes = lmp->atom->nbondtypes;
int molecular = lmp->atom->molecular;
int molecular = lmp->atom->molecular;
if (molecular != 1) {
std::cerr << "Only simple molecular atom styles are supported\n";
if (!verbose) ::testing::internal::CaptureStdout();
@ -825,21 +831,21 @@ TEST(BondStyle, single)
command("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
int idx1 = lmp->atom->map(1);
int idx2 = lmp->atom->map(2);
int idx3 = lmp->atom->map(3);
int idx4 = lmp->atom->map(4);
int idx1 = lmp->atom->map(1);
int idx2 = lmp->atom->map(2);
int idx3 = lmp->atom->map(3);
int idx4 = lmp->atom->map(4);
double epsilon = test_config.epsilon;
double **f = lmp->atom->f;
double **x = lmp->atom->x;
double delx1 = x[idx2][0] - x[idx1][0];
double dely1 = x[idx2][1] - x[idx1][1];
double delz1 = x[idx2][2] - x[idx1][2];
double rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1;
double delx2 = x[idx4][0] - x[idx3][0];
double dely2 = x[idx4][1] - x[idx3][1];
double delz2 = x[idx4][2] - x[idx3][2];
double rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2;
double **f = lmp->atom->f;
double **x = lmp->atom->x;
double delx1 = x[idx2][0] - x[idx1][0];
double dely1 = x[idx2][1] - x[idx1][1];
double delz1 = x[idx2][2] - x[idx1][2];
double rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1;
double delx2 = x[idx4][0] - x[idx3][0];
double dely2 = x[idx4][1] - x[idx3][1];
double delz2 = x[idx4][2] - x[idx3][2];
double rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2;
double fsingle = 0.0;
double ebond[4], esngl[4];
ErrorStats stats;
@ -866,20 +872,20 @@ TEST(BondStyle, single)
command("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
x = lmp->atom->x;
idx1 = lmp->atom->map(1);
idx2 = lmp->atom->map(2);
idx3 = lmp->atom->map(3);
idx4 = lmp->atom->map(4);
delx1 = x[idx2][0] - x[idx1][0];
dely1 = x[idx2][1] - x[idx1][1];
delz1 = x[idx2][2] - x[idx1][2];
rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1;
delx2 = x[idx4][0] - x[idx3][0];
dely2 = x[idx4][1] - x[idx3][1];
delz2 = x[idx4][2] - x[idx3][2];
rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2;
f = lmp->atom->f;
x = lmp->atom->x;
idx1 = lmp->atom->map(1);
idx2 = lmp->atom->map(2);
idx3 = lmp->atom->map(3);
idx4 = lmp->atom->map(4);
delx1 = x[idx2][0] - x[idx1][0];
dely1 = x[idx2][1] - x[idx1][1];
delz1 = x[idx2][2] - x[idx1][2];
rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1;
delx2 = x[idx4][0] - x[idx3][0];
dely2 = x[idx4][1] - x[idx3][1];
delz2 = x[idx4][2] - x[idx3][2];
rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2;
fsingle = 0.0;
ebond[1] = bond->energy;
@ -904,20 +910,20 @@ TEST(BondStyle, single)
command("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
x = lmp->atom->x;
idx1 = lmp->atom->map(1);
idx2 = lmp->atom->map(2);
idx3 = lmp->atom->map(3);
idx4 = lmp->atom->map(4);
delx1 = x[idx2][0] - x[idx1][0];
dely1 = x[idx2][1] - x[idx1][1];
delz1 = x[idx2][2] - x[idx1][2];
rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1;
delx2 = x[idx4][0] - x[idx3][0];
dely2 = x[idx4][1] - x[idx3][1];
delz2 = x[idx4][2] - x[idx3][2];
rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2;
f = lmp->atom->f;
x = lmp->atom->x;
idx1 = lmp->atom->map(1);
idx2 = lmp->atom->map(2);
idx3 = lmp->atom->map(3);
idx4 = lmp->atom->map(4);
delx1 = x[idx2][0] - x[idx1][0];
dely1 = x[idx2][1] - x[idx1][1];
delz1 = x[idx2][2] - x[idx1][2];
rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1;
delx2 = x[idx4][0] - x[idx3][0];
dely2 = x[idx4][1] - x[idx3][1];
delz2 = x[idx4][2] - x[idx3][2];
rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2;
fsingle = 0.0;
ebond[2] = bond->energy;
@ -942,20 +948,20 @@ TEST(BondStyle, single)
command("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
x = lmp->atom->x;
idx1 = lmp->atom->map(1);
idx2 = lmp->atom->map(2);
idx3 = lmp->atom->map(3);
idx4 = lmp->atom->map(4);
delx1 = x[idx2][0] - x[idx1][0];
dely1 = x[idx2][1] - x[idx1][1];
delz1 = x[idx2][2] - x[idx1][2];
rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1;
delx2 = x[idx4][0] - x[idx3][0];
dely2 = x[idx4][1] - x[idx3][1];
delz2 = x[idx4][2] - x[idx3][2];
rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2;
f = lmp->atom->f;
x = lmp->atom->x;
idx1 = lmp->atom->map(1);
idx2 = lmp->atom->map(2);
idx3 = lmp->atom->map(3);
idx4 = lmp->atom->map(4);
delx1 = x[idx2][0] - x[idx1][0];
dely1 = x[idx2][1] - x[idx1][1];
delz1 = x[idx2][2] - x[idx1][2];
rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1;
delx2 = x[idx4][0] - x[idx3][0];
dely2 = x[idx4][1] - x[idx3][1];
delz2 = x[idx4][2] - x[idx3][2];
rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2;
fsingle = 0.0;
ebond[3] = bond->energy;
@ -995,8 +1001,9 @@ TEST(BondStyle, single)
TEST(BondStyle, extract)
{
const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
@ -1011,8 +1018,8 @@ TEST(BondStyle, extract)
GTEST_SKIP();
}
Bond *bond = lmp->force->bond;
void *ptr = nullptr;
int dim = 0;
void *ptr = nullptr;
int dim = 0;
for (auto extract : test_config.extract) {
ptr = bond->extract(extract.first.c_str(), dim);
EXPECT_NE(ptr, nullptr);