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