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first try at implementing lammps_extract_atom_size()

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This commit is contained in:
Axel Kohlmeyer
2024-08-30 22:50:42 -04:00
parent e921af8efa
commit 9d9e591b54
13 changed files with 411 additions and 133 deletions
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19
unittest/c-library/test_library_properties.cpp
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@ -695,6 +695,7 @@ TEST_F(LibraryProperties, has_error)
class AtomProperties : public ::testing::Test {
protected:
void *lmp;
int ntypes, nlocal, nall;
AtomProperties() = default;
~AtomProperties() override = default;
@ -732,6 +733,10 @@ protected:
lammps_command(lmp, "set atom 2 i_two[2] 3");
lammps_command(lmp, "set atom * d_four[1] -1.3");
lammps_command(lmp, "set atom * d_four[2] 3.5");
ntypes = lammps_extract_setting(lmp, "ntypes");
nlocal = lammps_extract_setting(lmp, "nlocal");
nall = lammps_extract_setting(lmp, "nall");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
}
@ -754,10 +759,12 @@ TEST_F(AtomProperties, invalid)
TEST_F(AtomProperties, mass)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "mass"), LAMMPS_DOUBLE);
EXPECT_EQ(lammps_extract_atom_size(lmp, "mass", 0), ntypes + 1);
auto *mass = (double *)lammps_extract_atom(lmp, "mass");
ASSERT_NE(mass, nullptr);
ASSERT_DOUBLE_EQ(mass[1], 3.0);
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "rmass"), LAMMPS_DOUBLE);
EXPECT_EQ(lammps_extract_atom_size(lmp, "rmass", 0), nall);
mass = (double *)lammps_extract_atom(lmp, "rmass");
ASSERT_NE(mass, nullptr);
ASSERT_DOUBLE_EQ(mass[0], 2.0);
@ -767,6 +774,7 @@ TEST_F(AtomProperties, mass)
TEST_F(AtomProperties, charge)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "q"), LAMMPS_DOUBLE);
EXPECT_EQ(lammps_extract_atom_size(lmp, "rmass", 0), nall);
auto *charge = (double *)lammps_extract_atom(lmp, "q");
ASSERT_NE(charge, nullptr);
ASSERT_DOUBLE_EQ(charge[0], -1.0);
@ -776,6 +784,7 @@ TEST_F(AtomProperties, charge)
TEST_F(AtomProperties, molecule)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "molecule"), LAMMPS_TAGINT);
EXPECT_EQ(lammps_extract_atom_size(lmp, "molecule", 0), nall);
auto *molecule = (tagint *)lammps_extract_atom(lmp, "molecule");
ASSERT_NE(molecule, nullptr);
ASSERT_EQ(molecule[0], 2);
@ -785,6 +794,7 @@ TEST_F(AtomProperties, molecule)
TEST_F(AtomProperties, id)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "id"), LAMMPS_TAGINT);
EXPECT_EQ(lammps_extract_atom_size(lmp, "id", 0), nall);
auto *id = (tagint *)lammps_extract_atom(lmp, "id");
ASSERT_NE(id, nullptr);
ASSERT_EQ(id[0], 1);
@ -794,6 +804,7 @@ TEST_F(AtomProperties, id)
TEST_F(AtomProperties, type)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "type"), LAMMPS_INT);
EXPECT_EQ(lammps_extract_atom_size(lmp, "type", 0), nall);
int *type = (int *)lammps_extract_atom(lmp, "type");
ASSERT_NE(type, nullptr);
ASSERT_EQ(type[0], 1);
@ -803,6 +814,8 @@ TEST_F(AtomProperties, type)
TEST_F(AtomProperties, position)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "x"), LAMMPS_DOUBLE_2D);
EXPECT_EQ(lammps_extract_atom_size(lmp, "x", LMP_SIZE_ROWS), nall);
EXPECT_EQ(lammps_extract_atom_size(lmp, "x", LMP_SIZE_COLS), 3);
auto **x = (double **)lammps_extract_atom(lmp, "x");
ASSERT_NE(x, nullptr);
EXPECT_DOUBLE_EQ(x[0][0], 1.0);
@ -816,15 +829,21 @@ TEST_F(AtomProperties, position)
TEST_F(AtomProperties, custom)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "i_one"), LAMMPS_INT);
EXPECT_EQ(lammps_extract_atom_size(lmp, "i_one", 0), nlocal);
auto *one = (int *)lammps_extract_atom(lmp, "i_one");
ASSERT_NE(one, nullptr);
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "i2_two"), LAMMPS_INT_2D);
EXPECT_EQ(lammps_extract_atom_size(lmp, "i2_two", LMP_SIZE_ROWS), nlocal);
EXPECT_EQ(lammps_extract_atom_size(lmp, "i2_two", LMP_SIZE_COLS), 2);
auto **two = (int **)lammps_extract_atom(lmp, "i2_two");
ASSERT_NE(two, nullptr);
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "d_three"), LAMMPS_DOUBLE);
EXPECT_EQ(lammps_extract_atom_size(lmp, "d_three", 0), nlocal);
auto *three = (double *)lammps_extract_atom(lmp, "d_three");
ASSERT_NE(three, nullptr);
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "d2_four"), LAMMPS_DOUBLE_2D);
EXPECT_EQ(lammps_extract_atom_size(lmp, "d2_four", LMP_SIZE_ROWS), nlocal);
EXPECT_EQ(lammps_extract_atom_size(lmp, "d2_four", LMP_SIZE_COLS), 2);
auto **four = (double **)lammps_extract_atom(lmp, "d2_four");
ASSERT_NE(four, nullptr);