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Fortran implementation of create_atoms + unittests

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This commit is contained in:
Karl Hammond
2022-10-19 09:56:54 -05:00
parent b44e353d4a
commit 9a732ba513
4 changed files with 255 additions and 3 deletions
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91
unittest/fortran/wrap_create_atoms.cpp Normal file
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// unit tests for creating atoms in a LAMMPS instance through the Fortran wrapper
#include "lammps.h"
#include "library.h"
#include "atom.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();
}
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_two)
{
f_lammps_setup_create_atoms();
#ifdef LAMMPS_BIGBIG
int64_t *tag, *image;
#else
int *tag, *image;
#endif
int *type;
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;
type = lmp->atom->type;
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],0);
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],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],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);
}
}
};