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// unit tests for extracting Atom class data from a LAMMPS instance through the
// Fortran wrapper
#include "atom.h"
#include "lammps.h"
#include "library.h"
#include <cstdint>
#include <cstdlib>
#include <mpi.h>
#include <string>
#include "gtest/gtest.h"
// prototypes for Fortran reverse wrapper functions
extern "C" {
void *f_lammps_with_args();
void f_lammps_close();
void f_lammps_setup_extract_atom();
double f_lammps_extract_atom_mass();
int f_lammps_extract_atom_mass_size();
int f_lammps_extract_atom_tag_int(int);
int64_t f_lammps_extract_atom_tag_int64(int64_t);
int f_lammps_extract_atom_type(int);
int f_lammps_extract_atom_type_size();
int f_lammps_extract_atom_mask(int);
void f_lammps_extract_atom_x(int, double *);
int f_lammps_extract_atom_x_size(int);
void f_lammps_extract_atom_v(int, double *);
int f_lammps_extract_atom_v_size(int);
}
class LAMMPS_extract_atom : public ::testing::Test {
protected:
LAMMPS_NS::LAMMPS *lmp;
LAMMPS_extract_atom() = default;
~LAMMPS_extract_atom() override = default;
void SetUp() override
{
::testing::internal::CaptureStdout();
lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_args();
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS (");
}
void TearDown() override
{
::testing::internal::CaptureStdout();
f_lammps_close();
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:");
lmp = nullptr;
}
};
TEST_F(LAMMPS_extract_atom, mass)
{
f_lammps_setup_extract_atom();
int ntypes = lmp->atom->ntypes;
EXPECT_DOUBLE_EQ(f_lammps_extract_atom_mass(), 3.0);
EXPECT_EQ(f_lammps_extract_atom_mass_size(), ntypes + 1);
};
TEST_F(LAMMPS_extract_atom, tag)
{
f_lammps_setup_extract_atom();
#if defined(LAMMPS_BIGBIG)
EXPECT_EQ(f_lammps_extract_atom_tag_int64(1l), 1l);
EXPECT_EQ(f_lammps_extract_atom_tag_int64(2l), 2l);
#else
EXPECT_EQ(f_lammps_extract_atom_tag_int(1), 1);
EXPECT_EQ(f_lammps_extract_atom_tag_int(2), 2);
#endif
};
TEST_F(LAMMPS_extract_atom, type)
{
f_lammps_setup_extract_atom();
int nall = lmp->atom->nlocal + lmp->atom->nghost;
EXPECT_EQ(f_lammps_extract_atom_type(1), 1);
EXPECT_EQ(f_lammps_extract_atom_type(2), 1);
EXPECT_EQ(f_lammps_extract_atom_type_size(), nall);
};
TEST_F(LAMMPS_extract_atom, mask)
{
f_lammps_setup_extract_atom();
EXPECT_EQ(f_lammps_extract_atom_mask(1), 1);
EXPECT_EQ(f_lammps_extract_atom_mask(2), 1);
lammps_command(lmp, "group 1 id 1");
lammps_command(lmp, "group 2 id 2");
EXPECT_EQ(f_lammps_extract_atom_mask(1), 3);
EXPECT_EQ(f_lammps_extract_atom_mask(2), 5);
};
TEST_F(LAMMPS_extract_atom, x)
{
f_lammps_setup_extract_atom();
int nall = lmp->atom->nlocal + lmp->atom->nghost;
double x1[3];
double x2[3];
f_lammps_extract_atom_x(1, x1);
EXPECT_DOUBLE_EQ(x1[0], 1.0);
EXPECT_DOUBLE_EQ(x1[1], 1.0);
EXPECT_DOUBLE_EQ(x1[2], 1.5);
f_lammps_extract_atom_x(2, x2);
EXPECT_DOUBLE_EQ(x2[0], 0.2);
EXPECT_DOUBLE_EQ(x2[1], 0.1);
EXPECT_DOUBLE_EQ(x2[2], 0.1);
// in Fortran row and column are swapped
EXPECT_EQ(f_lammps_extract_atom_x_size(1), 3);
EXPECT_EQ(f_lammps_extract_atom_x_size(2), nall);
}
TEST_F(LAMMPS_extract_atom, v)
{
f_lammps_setup_extract_atom();
int nall = lmp->atom->nlocal + lmp->atom->nghost;
double v1[3];
double v2[3];
f_lammps_extract_atom_v(1, v1);
EXPECT_DOUBLE_EQ(v1[0], 0.0);
EXPECT_DOUBLE_EQ(v1[1], 0.0);
EXPECT_DOUBLE_EQ(v1[2], 0.0);
f_lammps_extract_atom_v(2, v2);
EXPECT_DOUBLE_EQ(v2[0], 0.0);
EXPECT_DOUBLE_EQ(v2[1], 0.0);
EXPECT_DOUBLE_EQ(v2[2], 0.0);
lammps_command(lmp, "group one id 1");
lammps_command(lmp, "velocity one set 1 2 3");
f_lammps_extract_atom_v(1, v1);
EXPECT_DOUBLE_EQ(v1[0], 1.0);
EXPECT_DOUBLE_EQ(v1[1], 2.0);
EXPECT_DOUBLE_EQ(v1[2], 3.0);
// in Fortran row and column are swapped!
EXPECT_EQ(f_lammps_extract_atom_v_size(1), 3);
EXPECT_EQ(f_lammps_extract_atom_v_size(2), lmp->atom->nlocal);
lammps_command(lmp, "comm_modify vel yes");
lammps_command(lmp, "run 0 post no");
EXPECT_EQ(f_lammps_extract_atom_v_size(1), 3);
EXPECT_EQ(f_lammps_extract_atom_v_size(2), nall);
}
// TODO: write tests for custom properties
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