121 lines
3.4 KiB
C++
121 lines
3.4 KiB
C++
// unit tests for extracting Atom class data from a LAMMPS instance through the
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// Fortran wrapper
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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_extract_atom();
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double f_lammps_extract_atom_mass();
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int f_lammps_extract_atom_tag_int(int);
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int64_t f_lammps_extract_atom_tag_int64(int64_t);
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int f_lammps_extract_atom_type(int);
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int f_lammps_extract_atom_mask(int);
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void f_lammps_extract_atom_x(int, double *);
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void f_lammps_extract_atom_v(int, double *);
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}
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class LAMMPS_extract_atom : public ::testing::Test {
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protected:
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LAMMPS_NS::LAMMPS *lmp;
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LAMMPS_extract_atom() = default;
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~LAMMPS_extract_atom() 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_extract_atom, mass)
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{
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f_lammps_setup_extract_atom();
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EXPECT_DOUBLE_EQ(f_lammps_extract_atom_mass(), 2.0);
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};
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TEST_F(LAMMPS_extract_atom, tag)
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{
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f_lammps_setup_extract_atom();
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#if defined(LAMMPS_BIGBIG)
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EXPECT_EQ(f_lammps_extract_atom_tag_int64(1l), 1l);
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EXPECT_EQ(f_lammps_extract_atom_tag_int64(2l), 2l);
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#else
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EXPECT_EQ(f_lammps_extract_atom_tag_int(1), 1);
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EXPECT_EQ(f_lammps_extract_atom_tag_int(2), 2);
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#endif
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};
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TEST_F(LAMMPS_extract_atom, type)
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{
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f_lammps_setup_extract_atom();
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EXPECT_EQ(f_lammps_extract_atom_type(1), 1);
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EXPECT_EQ(f_lammps_extract_atom_type(2), 1);
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};
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TEST_F(LAMMPS_extract_atom, mask)
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{
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f_lammps_setup_extract_atom();
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EXPECT_EQ(f_lammps_extract_atom_mask(1), 1);
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EXPECT_EQ(f_lammps_extract_atom_mask(2), 1);
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lammps_command(lmp, "group 1 id 1");
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lammps_command(lmp, "group 2 id 2");
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EXPECT_EQ(f_lammps_extract_atom_mask(1), 3);
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EXPECT_EQ(f_lammps_extract_atom_mask(2), 5);
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};
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TEST_F(LAMMPS_extract_atom, x)
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{
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f_lammps_setup_extract_atom();
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double x1[3];
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double x2[3];
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f_lammps_extract_atom_x(1, x1);
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EXPECT_DOUBLE_EQ(x1[0], 1.0);
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EXPECT_DOUBLE_EQ(x1[1], 1.0);
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EXPECT_DOUBLE_EQ(x1[2], 1.5);
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f_lammps_extract_atom_x(2, x2);
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EXPECT_DOUBLE_EQ(x2[0], 0.2);
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EXPECT_DOUBLE_EQ(x2[1], 0.1);
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EXPECT_DOUBLE_EQ(x2[2], 0.1);
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}
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TEST_F(LAMMPS_extract_atom, v)
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{
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f_lammps_setup_extract_atom();
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double v1[3];
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double v2[3];
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f_lammps_extract_atom_v(1, v1);
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EXPECT_DOUBLE_EQ(v1[0], 0.0);
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EXPECT_DOUBLE_EQ(v1[1], 0.0);
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EXPECT_DOUBLE_EQ(v1[2], 0.0);
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f_lammps_extract_atom_v(2, v2);
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EXPECT_DOUBLE_EQ(v2[0], 0.0);
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EXPECT_DOUBLE_EQ(v2[1], 0.0);
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EXPECT_DOUBLE_EQ(v2[2], 0.0);
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lammps_command(lmp, "group one id 1");
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lammps_command(lmp, "velocity one set 1 2 3");
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f_lammps_extract_atom_v(1, v1);
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EXPECT_DOUBLE_EQ(v1[0], 1.0);
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EXPECT_DOUBLE_EQ(v1[1], 2.0);
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EXPECT_DOUBLE_EQ(v1[2], 3.0);
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}
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