138 lines
4.0 KiB
C++
138 lines
4.0 KiB
C++
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// unit tests for gathering and scattering data from a LAMMPS instance through
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// the 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_fix_external_callback();
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void f_lammps_setup_fix_external_array();
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void f_lammps_set_fix_external_callbacks();
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void f_lammps_get_force(int, double*);
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void f_lammps_reverse_direction();
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void f_lammps_find_forces();
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void f_lammps_add_energy();
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void f_lammps_set_virial();
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}
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using namespace LAMMPS_NS;
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class LAMMPS_fixexternal : public ::testing::Test {
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protected:
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LAMMPS_NS::LAMMPS *lmp;
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LAMMPS_fixexternal() = default;
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~LAMMPS_fixexternal() 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_fixexternal, callback)
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{
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f_lammps_setup_fix_external_callback();
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f_lammps_set_fix_external_callbacks();
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lammps_command(lmp, "run 0");
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double f[3];
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f_lammps_get_force(1,f);
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EXPECT_DOUBLE_EQ(f[0], 3.0);
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EXPECT_DOUBLE_EQ(f[1], -3.0);
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EXPECT_DOUBLE_EQ(f[2], 3.75);
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f_lammps_get_force(2,f);
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EXPECT_DOUBLE_EQ(f[0], -3.0);
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EXPECT_DOUBLE_EQ(f[1], 3.0);
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EXPECT_DOUBLE_EQ(f[2], -3.75);
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f_lammps_reverse_direction();
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f_lammps_set_fix_external_callbacks();
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lammps_command(lmp, "run 0");
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f_lammps_get_force(1,f);
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EXPECT_DOUBLE_EQ(f[0], -1.0);
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EXPECT_DOUBLE_EQ(f[1], 1.0);
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EXPECT_DOUBLE_EQ(f[2], -1.25);
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f_lammps_get_force(2,f);
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EXPECT_DOUBLE_EQ(f[0], 1.0);
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EXPECT_DOUBLE_EQ(f[1], -1.0);
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EXPECT_DOUBLE_EQ(f[2], 1.25);
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};
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TEST_F(LAMMPS_fixexternal, array)
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{
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f_lammps_setup_fix_external_array();
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double **f;
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f = (double**) lammps_extract_atom(lmp, "f");
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f_lammps_find_forces();
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lammps_command(lmp, "run 0");
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EXPECT_DOUBLE_EQ(f[0][0], 14.0);
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EXPECT_DOUBLE_EQ(f[0][1], -14.0);
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EXPECT_DOUBLE_EQ(f[0][2], 18.0);
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EXPECT_DOUBLE_EQ(f[1][0], 16.0);
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EXPECT_DOUBLE_EQ(f[1][1], -16.0);
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EXPECT_DOUBLE_EQ(f[1][2], 20.0);
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};
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TEST_F(LAMMPS_fixexternal, energy_global)
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{
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f_lammps_setup_fix_external_array();
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double energy;
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f_lammps_add_energy();
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lammps_command(lmp, "run 0");
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energy = lammps_get_thermo(lmp, "etotal");
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EXPECT_DOUBLE_EQ(energy, -20.2);
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};
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TEST_F(LAMMPS_fixexternal, virial_global)
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{
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f_lammps_setup_fix_external_array();
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double virial[6], volume;
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f_lammps_set_virial();
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lammps_command(lmp, "run 0");
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volume = lammps_get_thermo(lmp, "vol");
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virial[0] = lammps_get_thermo(lmp, "pxx");
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virial[1] = lammps_get_thermo(lmp, "pyy");
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virial[2] = lammps_get_thermo(lmp, "pzz");
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virial[3] = lammps_get_thermo(lmp, "pxy");
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virial[4] = lammps_get_thermo(lmp, "pxz");
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virial[5] = lammps_get_thermo(lmp, "pyz");
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EXPECT_DOUBLE_EQ(virial[0], 1.0/volume);
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EXPECT_DOUBLE_EQ(virial[1], 2.0/volume);
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EXPECT_DOUBLE_EQ(virial[2], 2.5/volume);
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EXPECT_DOUBLE_EQ(virial[3], -1.0/volume);
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EXPECT_DOUBLE_EQ(virial[4], -2.25/volume);
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EXPECT_DOUBLE_EQ(virial[5], -3.02/volume);
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};
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TEST_F(LAMMPS_fixexternal, energy_peratom)
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{
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f_lammps_setup_fix_external_callback();
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f_lammps_set_fix_external_callbacks();
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double energy;
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lammps_command(lmp, "run 0");
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/* FIXME: the per-atom energy is NOT summed up by this function! We need
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another test. */
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energy = lammps_get_thermo(lmp, "pe");
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EXPECT_DOUBLE_EQ(energy, 11.0);
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};
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