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// unit tests for extracting compute data from a LAMMPS instance through the
// Fortran wrapper
#include <cstdio>
#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_fix();
double f_lammps_extract_fix_global_scalar();
double f_lammps_extract_fix_global_vector(int);
double f_lammps_extract_fix_global_array(int, int);
double f_lammps_extract_fix_peratom_vector(int);
double f_lammps_extract_fix_peratom_array(int, int);
double f_lammps_extract_fix_local_vector(int);
double f_lammps_extract_fix_local_array(int, int);
}
class LAMMPS_extract_fix : public ::testing::Test {
protected:
LAMMPS_NS::LAMMPS *lmp;
LAMMPS_extract_fix() = default;
~LAMMPS_extract_fix() 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_fix, global_scalar)
{
f_lammps_setup_extract_fix();
auto *scalar =
(double *)lammps_extract_fix(lmp, "recenter", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR, -1, -1);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_scalar(), *scalar);
lammps_free(scalar);
};
TEST_F(LAMMPS_extract_fix, global_vector)
{
f_lammps_setup_extract_fix();
auto *x =
(double *)lammps_extract_fix(lmp, "recenter", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 0, -1);
auto *y =
(double *)lammps_extract_fix(lmp, "recenter", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 1, -1);
auto *z =
(double *)lammps_extract_fix(lmp, "recenter", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 2, -1);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_vector(1), *x);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_vector(2), *y);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_vector(3), *z);
lammps_free(x);
lammps_free(y);
lammps_free(z);
};
TEST_F(LAMMPS_extract_fix, global_array)
{
f_lammps_setup_extract_fix();
double natoms = lammps_get_natoms(lmp);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_array(1, 1), natoms);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_array(1, 2), natoms);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_array(2, 1), 0.0);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_array(2, 2), 1.0);
};
TEST_F(LAMMPS_extract_fix, peratom_vector)
{
f_lammps_setup_extract_fix();
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_vector(1), 1.5);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_vector(2), 0.1);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_vector(3), 0.5);
};
TEST_F(LAMMPS_extract_fix, peratom_array)
{
f_lammps_setup_extract_fix();
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(1, 1), 1.0);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(2, 1), 1.0);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(3, 1), 1.5);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(1, 2), 0.2);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(2, 2), 0.1);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(3, 2), 0.1);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(1, 3), 0.5);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(2, 3), 0.5);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(3, 3), 0.5);
};
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