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// unit tests for creating atoms in 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_create_atoms();
void f_lammps_create_three_atoms();
void f_lammps_create_two_more();
void f_lammps_create_two_more_small();
void f_lammps_create_two_more_big();
void f_lammps_create_two_more_small2();
void f_lammps_create_two_more_big2();
}
class LAMMPS_create_atoms : public ::testing::Test {
protected:
LAMMPS_NS::LAMMPS *lmp;
LAMMPS_create_atoms() = default;
~LAMMPS_create_atoms() 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_create_atoms, create_three)
{
f_lammps_setup_create_atoms();
#ifdef LAMMPS_BIGBIG
int64_t *tag, *image;
#else
int *tag, *image;
#endif
double **x, **v;
EXPECT_EQ(lmp->atom->nlocal, 3);
tag = lmp->atom->tag;
image = lmp->atom->image;
x = lmp->atom->x;
v = lmp->atom->v;
f_lammps_create_three_atoms();
EXPECT_EQ(lmp->atom->nlocal, 6);
for (int i = 0; i < lmp->atom->nlocal; i++) {
if (tag[i] == 4) {
EXPECT_EQ(image[i], lammps_encode_image_flags(1, -1, 3));
EXPECT_DOUBLE_EQ(x[i][0], 1.0);
EXPECT_DOUBLE_EQ(x[i][1], 1.8);
EXPECT_DOUBLE_EQ(x[i][2], 2.718281828);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 1.0);
EXPECT_DOUBLE_EQ(v[i][2], -1.0);
}
if (tag[i] == 5) {
EXPECT_EQ(image[i], lammps_encode_image_flags(-2, -2, 1));
EXPECT_DOUBLE_EQ(x[i][0], 1.8);
EXPECT_DOUBLE_EQ(x[i][1], 0.1);
EXPECT_DOUBLE_EQ(x[i][2], 1.8);
EXPECT_DOUBLE_EQ(v[i][0], 1.0);
EXPECT_DOUBLE_EQ(v[i][1], -1.0);
EXPECT_DOUBLE_EQ(v[i][2], 3.0);
}
if (tag[i] == 6) {
EXPECT_EQ(image[i], lammps_encode_image_flags(-2, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 0.6);
EXPECT_DOUBLE_EQ(x[i][1], 0.8);
EXPECT_DOUBLE_EQ(x[i][2], 2.2);
EXPECT_DOUBLE_EQ(v[i][0], 0.1);
EXPECT_DOUBLE_EQ(v[i][1], 0.2);
EXPECT_DOUBLE_EQ(v[i][2], -0.2);
}
}
};
TEST_F(LAMMPS_create_atoms, create_two_more)
{
f_lammps_setup_create_atoms();
#ifdef LAMMPS_BIGBIG
int64_t *tag, *image;
#else
int *tag, *image;
#endif
double **x, **v;
f_lammps_create_three_atoms();
EXPECT_EQ(lmp->atom->nlocal, 6);
f_lammps_create_two_more();
EXPECT_EQ(lmp->atom->nlocal, 8);
tag = lmp->atom->tag;
image = lmp->atom->image;
x = lmp->atom->x;
v = lmp->atom->v;
for (int i = 0; i < lmp->atom->nlocal; i++) {
if (tag[i] == 7) {
EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 0.1);
EXPECT_DOUBLE_EQ(x[i][1], 1.9);
EXPECT_DOUBLE_EQ(x[i][2], 3.8);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
if (tag[i] == 8) {
EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 1.2);
EXPECT_DOUBLE_EQ(x[i][1], 2.1);
EXPECT_DOUBLE_EQ(x[i][2], 1.25);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
}
};
TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall)
{
f_lammps_setup_create_atoms();
#ifdef LAMMPS_BIGBIG
int64_t *tag, *image;
#else
int *tag, *image;
#endif
double **x, **v;
f_lammps_create_three_atoms();
EXPECT_EQ(lmp->atom->nlocal, 6);
#ifdef LAMMPS_BIGBIG
f_lammps_create_two_more_big();
#else
f_lammps_create_two_more_small();
#endif
EXPECT_EQ(lmp->atom->nlocal, 8);
tag = lmp->atom->tag;
image = lmp->atom->image;
x = lmp->atom->x;
v = lmp->atom->v;
for (int i = 0; i < lmp->atom->nlocal; i++) {
if (tag[i] == 7) {
EXPECT_EQ(image[i], lammps_encode_image_flags(-1, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 1.2);
EXPECT_DOUBLE_EQ(x[i][1], 2.1);
EXPECT_DOUBLE_EQ(x[i][2], 1.25);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
if (tag[i] == 8) {
EXPECT_EQ(image[i], lammps_encode_image_flags(1, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 0.1);
EXPECT_DOUBLE_EQ(x[i][1], 1.9);
EXPECT_DOUBLE_EQ(x[i][2], 3.8);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
}
};
TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall2)
{
f_lammps_setup_create_atoms();
#ifdef LAMMPS_BIGBIG
int64_t *tag, *image;
#else
int *tag, *image;
#endif
double **x, **v;
f_lammps_create_three_atoms();
EXPECT_EQ(lmp->atom->nlocal, 6);
#ifdef LAMMPS_BIGBIG
f_lammps_create_two_more_big2();
#else
f_lammps_create_two_more_small2();
#endif
EXPECT_EQ(lmp->atom->nlocal, 8);
tag = lmp->atom->tag;
image = lmp->atom->image;
x = lmp->atom->x;
v = lmp->atom->v;
for (int i = 0; i < lmp->atom->nlocal; i++) {
if (tag[i] == 7) {
EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 1.2);
EXPECT_DOUBLE_EQ(x[i][1], 2.1);
EXPECT_DOUBLE_EQ(x[i][2], 1.25);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
if (tag[i] == 8) {
EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 0.1);
EXPECT_DOUBLE_EQ(x[i][1], 1.9);
EXPECT_DOUBLE_EQ(x[i][2], 3.8);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
}
};
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