220 lines
6.7 KiB
C++
220 lines
6.7 KiB
C++
// unit tests for creating atoms in a LAMMPS instance through the Fortran wrapper
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#include "atom.h"
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#include "lammps.h"
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#include "library.h"
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#include <cstdint>
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#include <cstdlib>
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#include <mpi.h>
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#include <string>
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#include "gtest/gtest.h"
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// prototypes for Fortran reverse wrapper functions
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extern "C" {
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void *f_lammps_with_args();
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void f_lammps_close();
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void f_lammps_setup_create_atoms();
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void f_lammps_create_three_atoms();
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void f_lammps_create_two_more();
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void f_lammps_create_two_more_small();
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void f_lammps_create_two_more_big();
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void f_lammps_create_two_more_small2();
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void f_lammps_create_two_more_big2();
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}
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class LAMMPS_create_atoms : public ::testing::Test {
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protected:
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LAMMPS_NS::LAMMPS *lmp;
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LAMMPS_create_atoms() = default;
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~LAMMPS_create_atoms() override = default;
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void SetUp() override
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{
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::testing::internal::CaptureStdout();
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lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_args();
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std::string output = ::testing::internal::GetCapturedStdout();
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EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS (");
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}
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void TearDown() override
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{
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::testing::internal::CaptureStdout();
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f_lammps_close();
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std::string output = ::testing::internal::GetCapturedStdout();
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EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:");
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lmp = nullptr;
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}
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};
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TEST_F(LAMMPS_create_atoms, create_three)
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{
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f_lammps_setup_create_atoms();
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#ifdef LAMMPS_BIGBIG
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int64_t *tag, *image;
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#else
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int *tag, *image;
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#endif
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double **x, **v;
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EXPECT_EQ(lmp->atom->nlocal, 3);
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tag = lmp->atom->tag;
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image = lmp->atom->image;
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x = lmp->atom->x;
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v = lmp->atom->v;
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f_lammps_create_three_atoms();
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EXPECT_EQ(lmp->atom->nlocal, 6);
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for (int i = 0; i < lmp->atom->nlocal; i++) {
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if (tag[i] == 4) {
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EXPECT_EQ(image[i], lammps_encode_image_flags(1, -1, 3));
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EXPECT_DOUBLE_EQ(x[i][0], 1.0);
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EXPECT_DOUBLE_EQ(x[i][1], 1.8);
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EXPECT_DOUBLE_EQ(x[i][2], 2.718281828);
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EXPECT_DOUBLE_EQ(v[i][0], 0.0);
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EXPECT_DOUBLE_EQ(v[i][1], 1.0);
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EXPECT_DOUBLE_EQ(v[i][2], -1.0);
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}
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if (tag[i] == 5) {
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EXPECT_EQ(image[i], lammps_encode_image_flags(-2, -2, 1));
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EXPECT_DOUBLE_EQ(x[i][0], 1.8);
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EXPECT_DOUBLE_EQ(x[i][1], 0.1);
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EXPECT_DOUBLE_EQ(x[i][2], 1.8);
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EXPECT_DOUBLE_EQ(v[i][0], 1.0);
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EXPECT_DOUBLE_EQ(v[i][1], -1.0);
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EXPECT_DOUBLE_EQ(v[i][2], 3.0);
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}
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if (tag[i] == 6) {
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EXPECT_EQ(image[i], lammps_encode_image_flags(-2, 0, 0));
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EXPECT_DOUBLE_EQ(x[i][0], 0.6);
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EXPECT_DOUBLE_EQ(x[i][1], 0.8);
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EXPECT_DOUBLE_EQ(x[i][2], 2.2);
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EXPECT_DOUBLE_EQ(v[i][0], 0.1);
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EXPECT_DOUBLE_EQ(v[i][1], 0.2);
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EXPECT_DOUBLE_EQ(v[i][2], -0.2);
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}
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}
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};
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TEST_F(LAMMPS_create_atoms, create_two_more)
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{
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f_lammps_setup_create_atoms();
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#ifdef LAMMPS_BIGBIG
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int64_t *tag, *image;
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#else
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int *tag, *image;
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#endif
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double **x, **v;
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f_lammps_create_three_atoms();
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EXPECT_EQ(lmp->atom->nlocal, 6);
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f_lammps_create_two_more();
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EXPECT_EQ(lmp->atom->nlocal, 8);
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tag = lmp->atom->tag;
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image = lmp->atom->image;
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x = lmp->atom->x;
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v = lmp->atom->v;
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for (int i = 0; i < lmp->atom->nlocal; i++) {
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if (tag[i] == 7) {
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EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
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EXPECT_DOUBLE_EQ(x[i][0], 0.1);
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EXPECT_DOUBLE_EQ(x[i][1], 1.9);
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EXPECT_DOUBLE_EQ(x[i][2], 3.8);
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EXPECT_DOUBLE_EQ(v[i][0], 0.0);
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EXPECT_DOUBLE_EQ(v[i][1], 0.0);
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EXPECT_DOUBLE_EQ(v[i][2], 0.0);
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}
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if (tag[i] == 8) {
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EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
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EXPECT_DOUBLE_EQ(x[i][0], 1.2);
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EXPECT_DOUBLE_EQ(x[i][1], 2.1);
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EXPECT_DOUBLE_EQ(x[i][2], 1.25);
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EXPECT_DOUBLE_EQ(v[i][0], 0.0);
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EXPECT_DOUBLE_EQ(v[i][1], 0.0);
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EXPECT_DOUBLE_EQ(v[i][2], 0.0);
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}
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}
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};
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TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall)
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{
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f_lammps_setup_create_atoms();
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#ifdef LAMMPS_BIGBIG
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int64_t *tag, *image;
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#else
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int *tag, *image;
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#endif
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double **x, **v;
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f_lammps_create_three_atoms();
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EXPECT_EQ(lmp->atom->nlocal, 6);
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#ifdef LAMMPS_BIGBIG
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f_lammps_create_two_more_big();
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#else
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f_lammps_create_two_more_small();
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#endif
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EXPECT_EQ(lmp->atom->nlocal, 8);
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tag = lmp->atom->tag;
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image = lmp->atom->image;
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x = lmp->atom->x;
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v = lmp->atom->v;
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for (int i = 0; i < lmp->atom->nlocal; i++) {
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if (tag[i] == 7) {
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EXPECT_EQ(image[i], lammps_encode_image_flags(-1, 0, 0));
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EXPECT_DOUBLE_EQ(x[i][0], 1.2);
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EXPECT_DOUBLE_EQ(x[i][1], 2.1);
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EXPECT_DOUBLE_EQ(x[i][2], 1.25);
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EXPECT_DOUBLE_EQ(v[i][0], 0.0);
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EXPECT_DOUBLE_EQ(v[i][1], 0.0);
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EXPECT_DOUBLE_EQ(v[i][2], 0.0);
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}
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if (tag[i] == 8) {
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EXPECT_EQ(image[i], lammps_encode_image_flags(1, 0, 0));
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EXPECT_DOUBLE_EQ(x[i][0], 0.1);
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EXPECT_DOUBLE_EQ(x[i][1], 1.9);
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EXPECT_DOUBLE_EQ(x[i][2], 3.8);
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EXPECT_DOUBLE_EQ(v[i][0], 0.0);
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EXPECT_DOUBLE_EQ(v[i][1], 0.0);
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EXPECT_DOUBLE_EQ(v[i][2], 0.0);
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}
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}
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};
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TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall2)
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{
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f_lammps_setup_create_atoms();
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#ifdef LAMMPS_BIGBIG
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int64_t *tag, *image;
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#else
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int *tag, *image;
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#endif
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double **x, **v;
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f_lammps_create_three_atoms();
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EXPECT_EQ(lmp->atom->nlocal, 6);
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#ifdef LAMMPS_BIGBIG
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f_lammps_create_two_more_big2();
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#else
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f_lammps_create_two_more_small2();
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#endif
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EXPECT_EQ(lmp->atom->nlocal, 8);
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tag = lmp->atom->tag;
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image = lmp->atom->image;
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x = lmp->atom->x;
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v = lmp->atom->v;
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for (int i = 0; i < lmp->atom->nlocal; i++) {
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if (tag[i] == 7) {
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EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
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EXPECT_DOUBLE_EQ(x[i][0], 1.2);
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EXPECT_DOUBLE_EQ(x[i][1], 2.1);
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EXPECT_DOUBLE_EQ(x[i][2], 1.25);
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EXPECT_DOUBLE_EQ(v[i][0], 0.0);
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EXPECT_DOUBLE_EQ(v[i][1], 0.0);
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EXPECT_DOUBLE_EQ(v[i][2], 0.0);
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}
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if (tag[i] == 8) {
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EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
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EXPECT_DOUBLE_EQ(x[i][0], 0.1);
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EXPECT_DOUBLE_EQ(x[i][1], 1.9);
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EXPECT_DOUBLE_EQ(x[i][2], 3.8);
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EXPECT_DOUBLE_EQ(v[i][0], 0.0);
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EXPECT_DOUBLE_EQ(v[i][1], 0.0);
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EXPECT_DOUBLE_EQ(v[i][2], 0.0);
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}
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}
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};
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