// unit tests for extracting compute data from a LAMMPS instance through the // Fortran wrapper #include #include "lammps.h" #include "library.h" #include #include #include #include #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(); double *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(); double *x = (double*) lammps_extract_fix(lmp, "recenter", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 0, -1); double *y = (double*) lammps_extract_fix(lmp, "recenter", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 1, -1); double *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); };