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Add datatype introspection methods to library

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Adds lammps_extract_atom_datatype and lammps_extract_global_datatype functions
to allow extracting type information of properties.
This commit is contained in:
Richard Berger
2020-09-17 13:43:43 -04:00
parent 706a898163
commit d88810f13a
6 changed files with 273 additions and 0 deletions
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86
unittest/c-library/test_library_properties.cpp
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@ -251,4 +251,90 @@ TEST_F(LibraryProperties, global)
EXPECT_EQ((*b_ptr), 2);
d_ptr = (double *)lammps_extract_global(lmp, "dt");
EXPECT_DOUBLE_EQ((*d_ptr), 0.1);
int dtype = lammps_extract_global_datatype(lmp, "dt");
EXPECT_EQ(dtype, LAMMPS_DOUBLE);
};
class AtomProperties : public ::testing::Test {
protected:
void *lmp;
AtomProperties(){};
~AtomProperties() override{};
void SetUp() override
{
const char *args[] = {"LAMMPS_test", "-log", "none",
"-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
lmp = lammps_open_no_mpi(argc, argv, NULL);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_THAT(output, StartsWith("LAMMPS ("));
::testing::internal::CaptureStdout();
lammps_command(lmp, "region box block 0 2 0 2 0 2");
lammps_command(lmp, "create_box 1 box");
lammps_command(lmp, "mass 1 3.0");
lammps_command(lmp, "create_atoms 1 single 1.0 1.0 1.5");
lammps_command(lmp, "create_atoms 1 single 0.2 0.1 0.1");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
}
void TearDown() override
{
::testing::internal::CaptureStdout();
lammps_close(lmp);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
lmp = nullptr;
}
};
TEST_F(AtomProperties, invalid)
{
ASSERT_EQ(lammps_extract_atom(lmp, "UNKNOWN"), nullptr);
}
TEST_F(AtomProperties, mass)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "mass"), LAMMPS_DOUBLE);
double * mass = (double *)lammps_extract_atom(lmp, "mass");
ASSERT_NE(mass, nullptr);
ASSERT_DOUBLE_EQ(mass[1], 3.0);
}
TEST_F(AtomProperties, id)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "id"), LAMMPS_TAGINT);
LAMMPS_NS::tagint * id = (LAMMPS_NS::tagint *)lammps_extract_atom(lmp, "id");
ASSERT_NE(id, nullptr);
ASSERT_EQ(id[0], 1);
ASSERT_EQ(id[1], 2);
}
TEST_F(AtomProperties, type)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "type"), LAMMPS_INT);
int * type = (LAMMPS_NS::tagint *)lammps_extract_atom(lmp, "type");
ASSERT_NE(type, nullptr);
ASSERT_EQ(type[0], 1);
ASSERT_EQ(type[1], 1);
}
TEST_F(AtomProperties, position)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "x"), LAMMPS_DOUBLE2D);
double ** x = (double **)lammps_extract_atom(lmp, "x");
ASSERT_NE(x, nullptr);
EXPECT_DOUBLE_EQ(x[0][0], 1.0);
EXPECT_DOUBLE_EQ(x[0][1], 1.0);
EXPECT_DOUBLE_EQ(x[0][2], 1.5);
EXPECT_DOUBLE_EQ(x[1][0], 0.2);
EXPECT_DOUBLE_EQ(x[1][1], 0.1);
EXPECT_DOUBLE_EQ(x[1][2], 0.1);
}