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add unit tests for dipoles in molecule files

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This commit is contained in:
Axel Kohlmeyer
2024-01-16 13:05:49 -05:00
parent 9312ce0beb
commit 103d8cadb9
1 changed files with 56 additions and 0 deletions
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56
unittest/formats/test_molecule_file.cpp
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@ -32,6 +32,8 @@ using testing::StrEq;
using utils::split_words;
const double EPSILON = 5.0e-14;
#define test_name test_info_->name()
static void create_molecule_files(const std::string &h2o_filename, const std::string &co2_filename)
@ -404,6 +406,60 @@ TEST_F(MoleculeFileTest, bonds)
END_HIDE_OUTPUT();
}
TEST_F(MoleculeFileTest, dipoles)
{
if (!LAMMPS::is_installed_pkg("DIPOLE")) GTEST_SKIP();
BEGIN_CAPTURE_OUTPUT();
command("atom_style dipole");
command("region box block 0 1 0 1 0 1");
command("create_box 2 box");
run_mol_cmd(test_name, "",
"# Dumbbell with dipole molecule file.\n\n"
"2 atoms\n\n"
"Coords\n\n1 -1.0 0.0 0.0\n2 1.0 0.0 0.0\n\n"
"Types\n\n1 1\n2 2\n\n"
"Dipoles\n\n1 1.0 0.0 0.0\n2 1.0 1.0 0.0\n\n");
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*1 molecules.*\n"
".*0 fragments.*\n.*2 atoms.*type.*2.*\n"));
BEGIN_CAPTURE_OUTPUT();
command("mass * 1.0");
command("create_atoms 0 single 0.5 0.5 0.5 mol dipoles 67235 rotate 90.0 0.0 0.0 1.0");
output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, ContainsRegex(".*Created 2 atoms.*"));
Molecule *mol = lmp->atom->molecules[0];
ASSERT_EQ(mol->natoms, 2);
ASSERT_EQ(lmp->atom->natoms, 2);
mol->compute_mass();
mol->compute_com();
EXPECT_NEAR(mol->masstotal, 2.0, EPSILON);
EXPECT_NEAR(mol->com[0], 0.0, EPSILON);
EXPECT_NEAR(mol->com[1], 0.0, EPSILON);
EXPECT_NEAR(mol->com[2], 0.0, EPSILON);
EXPECT_EQ(mol->comatom, 1);
ASSERT_NE(mol->mu, nullptr);
EXPECT_NEAR(mol->mu[0][0], 1.0, EPSILON);
EXPECT_NEAR(mol->mu[0][1], 0.0, EPSILON);
EXPECT_NEAR(mol->mu[0][2], 0.0, EPSILON);
EXPECT_NEAR(mol->mu[1][0], 1.0, EPSILON);
EXPECT_NEAR(mol->mu[1][1], 1.0, EPSILON);
EXPECT_NEAR(mol->mu[1][2], 0.0, EPSILON);
EXPECT_NEAR(mol->maxextent, 2.0, EPSILON);
// dipoles should be rotated by 90 degrees clockwise around the z axis
double **mu = lmp->atom->mu;
ASSERT_NE(mu, nullptr);
EXPECT_NEAR(mu[0][0], 0.0, EPSILON);
EXPECT_NEAR(mu[0][1], 1.0, EPSILON);
EXPECT_NEAR(mu[0][2], 0.0, EPSILON);
EXPECT_NEAR(mu[0][3], 1.0, EPSILON);
EXPECT_NEAR(mu[1][0], -1.0, EPSILON);
EXPECT_NEAR(mu[1][1], 1.0, EPSILON);
EXPECT_NEAR(mu[1][2], 0.0, EPSILON);
EXPECT_NEAR(mu[1][3], sqrt(2.0), EPSILON);
}
int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);