diff --git a/unittest/fortran/wrap_box.cpp b/unittest/fortran/wrap_box.cpp index 8678816658..5eb9a6b18d 100644 --- a/unittest/fortran/wrap_box.cpp +++ b/unittest/fortran/wrap_box.cpp @@ -55,10 +55,10 @@ TEST_F(LAMMPS_commands, get_thermo) EXPECT_DOUBLE_EQ(f_lammps_extract_box_zhi(), 2.0); f_lammps_delete_everything(); f_lammps_reset_box_2x(); - EXPECT_DOUBLE_EQ(f_lammps_extract_box_xlo(),-1.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_box_xlo(), -1.0); EXPECT_DOUBLE_EQ(f_lammps_extract_box_xhi(), 3.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_box_ylo(),-1.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_box_ylo(), -1.0); EXPECT_DOUBLE_EQ(f_lammps_extract_box_yhi(), 3.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_box_zlo(),-1.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_box_zlo(), -1.0); EXPECT_DOUBLE_EQ(f_lammps_extract_box_zhi(), 3.0); }; diff --git a/unittest/fortran/wrap_extract_atom.cpp b/unittest/fortran/wrap_extract_atom.cpp index 17116b11b9..2552d6a10f 100644 --- a/unittest/fortran/wrap_extract_atom.cpp +++ b/unittest/fortran/wrap_extract_atom.cpp @@ -3,10 +3,10 @@ #include "lammps.h" #include "library.h" +#include +#include #include #include -#include -#include #include "gtest/gtest.h" @@ -20,8 +20,8 @@ int f_lammps_extract_atom_tag_int(int); int64_t f_lammps_extract_atom_tag_int64(int64_t); int f_lammps_extract_atom_type(int); int f_lammps_extract_atom_mask(int); -void f_lammps_extract_atom_x(int,double*); -void f_lammps_extract_atom_v(int,double*); +void f_lammps_extract_atom_x(int, double *); +void f_lammps_extract_atom_v(int, double *); } class LAMMPS_extract_atom : public ::testing::Test { @@ -49,72 +49,72 @@ protected: TEST_F(LAMMPS_extract_atom, mass) { - f_lammps_setup_extract_atom(); - EXPECT_DOUBLE_EQ(f_lammps_extract_atom_mass(), 2.0); + f_lammps_setup_extract_atom(); + EXPECT_DOUBLE_EQ(f_lammps_extract_atom_mass(), 2.0); }; TEST_F(LAMMPS_extract_atom, tag) { - f_lammps_setup_extract_atom(); -#ifdef LAMMPS_BIGBIG - EXPECT_EQ(f_lammps_extract_atom_tag_int64(1l), 1l); - EXPECT_EQ(f_lammps_extract_atom_tag_int64(2l), 2l); + f_lammps_setup_extract_atom(); +#if defined(LAMMPS_BIGBIG) + EXPECT_EQ(f_lammps_extract_atom_tag_int64(1l), 1l); + EXPECT_EQ(f_lammps_extract_atom_tag_int64(2l), 2l); #else - EXPECT_EQ(f_lammps_extract_atom_tag_int(1), 1); - EXPECT_EQ(f_lammps_extract_atom_tag_int(2), 2); + EXPECT_EQ(f_lammps_extract_atom_tag_int(1), 1); + EXPECT_EQ(f_lammps_extract_atom_tag_int(2), 2); #endif }; TEST_F(LAMMPS_extract_atom, type) { - f_lammps_setup_extract_atom(); - EXPECT_EQ(f_lammps_extract_atom_type(1), 1); - EXPECT_EQ(f_lammps_extract_atom_type(2), 1); + f_lammps_setup_extract_atom(); + EXPECT_EQ(f_lammps_extract_atom_type(1), 1); + EXPECT_EQ(f_lammps_extract_atom_type(2), 1); }; TEST_F(LAMMPS_extract_atom, mask) { - f_lammps_setup_extract_atom(); - EXPECT_EQ(f_lammps_extract_atom_mask(1), 1); - EXPECT_EQ(f_lammps_extract_atom_mask(2), 1); - lammps_command(lmp, "group 1 id 1"); - lammps_command(lmp, "group 2 id 2"); - EXPECT_EQ(f_lammps_extract_atom_mask(1), 3); - EXPECT_EQ(f_lammps_extract_atom_mask(2), 5); + f_lammps_setup_extract_atom(); + EXPECT_EQ(f_lammps_extract_atom_mask(1), 1); + EXPECT_EQ(f_lammps_extract_atom_mask(2), 1); + lammps_command(lmp, "group 1 id 1"); + lammps_command(lmp, "group 2 id 2"); + EXPECT_EQ(f_lammps_extract_atom_mask(1), 3); + EXPECT_EQ(f_lammps_extract_atom_mask(2), 5); }; TEST_F(LAMMPS_extract_atom, x) { - f_lammps_setup_extract_atom(); - double x1[3]; - double x2[3]; - f_lammps_extract_atom_x(1, x1); - EXPECT_DOUBLE_EQ(x1[0], 1.0); - EXPECT_DOUBLE_EQ(x1[1], 1.0); - EXPECT_DOUBLE_EQ(x1[2], 1.5); - f_lammps_extract_atom_x(2, x2); - EXPECT_DOUBLE_EQ(x2[0], 0.2); - EXPECT_DOUBLE_EQ(x2[1], 0.1); - EXPECT_DOUBLE_EQ(x2[2], 0.1); + f_lammps_setup_extract_atom(); + double x1[3]; + double x2[3]; + f_lammps_extract_atom_x(1, x1); + EXPECT_DOUBLE_EQ(x1[0], 1.0); + EXPECT_DOUBLE_EQ(x1[1], 1.0); + EXPECT_DOUBLE_EQ(x1[2], 1.5); + f_lammps_extract_atom_x(2, x2); + EXPECT_DOUBLE_EQ(x2[0], 0.2); + EXPECT_DOUBLE_EQ(x2[1], 0.1); + EXPECT_DOUBLE_EQ(x2[2], 0.1); } TEST_F(LAMMPS_extract_atom, v) { - f_lammps_setup_extract_atom(); - double v1[3]; - double v2[3]; - f_lammps_extract_atom_v(1, v1); - EXPECT_DOUBLE_EQ(v1[0], 0.0); - EXPECT_DOUBLE_EQ(v1[1], 0.0); - EXPECT_DOUBLE_EQ(v1[2], 0.0); - f_lammps_extract_atom_v(2, v2); - EXPECT_DOUBLE_EQ(v2[0], 0.0); - EXPECT_DOUBLE_EQ(v2[1], 0.0); - EXPECT_DOUBLE_EQ(v2[2], 0.0); - lammps_command(lmp, "group one id 1"); - lammps_command(lmp, "velocity one set 1 2 3"); - f_lammps_extract_atom_v(1, v1); - EXPECT_DOUBLE_EQ(v1[0], 1.0); - EXPECT_DOUBLE_EQ(v1[1], 2.0); - EXPECT_DOUBLE_EQ(v1[2], 3.0); + f_lammps_setup_extract_atom(); + double v1[3]; + double v2[3]; + f_lammps_extract_atom_v(1, v1); + EXPECT_DOUBLE_EQ(v1[0], 0.0); + EXPECT_DOUBLE_EQ(v1[1], 0.0); + EXPECT_DOUBLE_EQ(v1[2], 0.0); + f_lammps_extract_atom_v(2, v2); + EXPECT_DOUBLE_EQ(v2[0], 0.0); + EXPECT_DOUBLE_EQ(v2[1], 0.0); + EXPECT_DOUBLE_EQ(v2[2], 0.0); + lammps_command(lmp, "group one id 1"); + lammps_command(lmp, "velocity one set 1 2 3"); + f_lammps_extract_atom_v(1, v1); + EXPECT_DOUBLE_EQ(v1[0], 1.0); + EXPECT_DOUBLE_EQ(v1[1], 2.0); + EXPECT_DOUBLE_EQ(v1[2], 3.0); } diff --git a/unittest/fortran/wrap_extract_compute.cpp b/unittest/fortran/wrap_extract_compute.cpp index 2325b1540f..5d6e8b1978 100644 --- a/unittest/fortran/wrap_extract_compute.cpp +++ b/unittest/fortran/wrap_extract_compute.cpp @@ -3,10 +3,10 @@ #include "lammps.h" #include "library.h" +#include +#include #include #include -#include -#include #include "gtest/gtest.h" @@ -16,12 +16,12 @@ void *f_lammps_with_args(); void f_lammps_close(); void f_lammps_setup_extract_compute(); double f_lammps_extract_compute_peratom_vector(int); -double f_lammps_extract_compute_peratom_array(int,int); +double f_lammps_extract_compute_peratom_array(int, int); double f_lammps_extract_compute_global_scalar(); double f_lammps_extract_compute_global_vector(int); -double f_lammps_extract_compute_global_array(int,int); +double f_lammps_extract_compute_global_array(int, int); double f_lammps_extract_compute_local_vector(int); -double f_lammps_extract_compute_local_array(int,int); +double f_lammps_extract_compute_local_array(int, int); } class LAMMPS_extract_compute : public ::testing::Test { @@ -49,126 +49,120 @@ protected: TEST_F(LAMMPS_extract_compute, peratom_vector) { - f_lammps_setup_extract_compute(); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_vector(1), -0.599703102447981); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_vector(2), 391.817623795857); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_vector(3), 391.430665759871); - + f_lammps_setup_extract_compute(); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_vector(1), -0.599703102447981); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_vector(2), 391.817623795857); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_vector(3), 391.430665759871); }; TEST_F(LAMMPS_extract_compute, peratom_array) { - f_lammps_setup_extract_compute(); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(1,1), 0.8837067009319107); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(2,1), 0.3588584939803668); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(3,1), 1.2799807127711049); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(4,1), 0.20477632346642258); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(5,1), 0.400429511840588); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(6,1), 0.673995757699694); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(1,2), -1070.0291234709418); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(2,2), -1903.651817128683); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(3,2), -1903.5121520875714); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(4,2), -1427.867483013); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(5,2), -1427.8560790941347); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(6,2), -1903.5971655908565); + f_lammps_setup_extract_compute(); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(1, 1), 0.8837067009319107); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(2, 1), 0.3588584939803668); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(3, 1), 1.2799807127711049); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(4, 1), 0.20477632346642258); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(5, 1), 0.400429511840588); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(6, 1), 0.673995757699694); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(1, 2), -1070.0291234709418); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(2, 2), -1903.651817128683); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(3, 2), -1903.5121520875714); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(4, 2), -1427.867483013); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(5, 2), -1427.8560790941347); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_peratom_array(6, 2), -1903.5971655908565); }; TEST_F(LAMMPS_extract_compute, global_scalar) { - f_lammps_setup_extract_compute(); - double *scalar; - scalar = (double*) lammps_extract_compute(lmp, "totalpe", LMP_STYLE_GLOBAL, - LMP_TYPE_SCALAR); - //EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_scalar(), 782.64858645328); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_scalar(), *scalar); + f_lammps_setup_extract_compute(); + double *scalar; + scalar = (double *)lammps_extract_compute(lmp, "totalpe", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR); + // EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_scalar(), 782.64858645328); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_scalar(), *scalar); }; TEST_F(LAMMPS_extract_compute, global_vector) { - f_lammps_setup_extract_compute(); - double *vector; - vector = (double*) lammps_extract_compute(lmp, "COM", LMP_STYLE_GLOBAL, - LMP_TYPE_VECTOR); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_vector(1), vector[0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_vector(2), vector[1]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_vector(3), vector[2]); + f_lammps_setup_extract_compute(); + double *vector; + vector = (double *)lammps_extract_compute(lmp, "COM", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_vector(1), vector[0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_vector(2), vector[1]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_vector(3), vector[2]); }; TEST_F(LAMMPS_extract_compute, global_array) { - f_lammps_setup_extract_compute(); - double **array; - array = (double**) lammps_extract_compute(lmp, "RDF", LMP_STYLE_GLOBAL, - LMP_TYPE_ARRAY); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_array(1,1), array[0][0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_array(2,1), array[0][1]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_array(1,2), array[1][0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_array(2,2), array[1][1]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_array(1,3), array[2][0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_array(1,4), array[3][0]); + f_lammps_setup_extract_compute(); + double **array; + array = (double **)lammps_extract_compute(lmp, "RDF", LMP_STYLE_GLOBAL, LMP_TYPE_ARRAY); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_array(1, 1), array[0][0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_array(2, 1), array[0][1]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_array(1, 2), array[1][0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_array(2, 2), array[1][1]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_array(1, 3), array[2][0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_global_array(1, 4), array[3][0]); }; TEST_F(LAMMPS_extract_compute, local_vector) { - f_lammps_setup_extract_compute(); - double *vector; - vector = (double*) lammps_extract_compute(lmp, "pairdist", LMP_STYLE_LOCAL, - LMP_TYPE_VECTOR); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(1), vector[0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(2), vector[1]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(3), vector[2]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(4), vector[3]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(5), vector[4]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(6), vector[5]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(7), vector[6]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(8), vector[7]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(9), vector[8]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(10), vector[9]); + f_lammps_setup_extract_compute(); + double *vector; + vector = (double *)lammps_extract_compute(lmp, "pairdist", LMP_STYLE_LOCAL, LMP_TYPE_VECTOR); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(1), vector[0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(2), vector[1]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(3), vector[2]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(4), vector[3]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(5), vector[4]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(6), vector[5]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(7), vector[6]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(8), vector[7]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(9), vector[8]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_vector(10), vector[9]); }; TEST_F(LAMMPS_extract_compute, local_array) { - f_lammps_setup_extract_compute(); - double **array; - array = (double**) lammps_extract_compute(lmp, "pairlocal", LMP_STYLE_LOCAL, - LMP_TYPE_ARRAY); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1,1), array[0][0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2,1), array[0][1]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3,1), array[0][2]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4,1), array[0][3]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1,2), array[1][0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2,2), array[1][1]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3,2), array[1][2]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4,2), array[1][3]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1,3), array[2][0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2,3), array[2][1]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3,3), array[2][2]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4,3), array[2][3]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1,4), array[3][0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2,4), array[3][1]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3,4), array[3][2]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4,4), array[3][3]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1,5), array[4][0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2,5), array[4][1]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3,5), array[4][2]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4,5), array[4][3]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1,6), array[5][0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2,6), array[5][1]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3,6), array[5][2]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4,6), array[5][3]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1,7), array[6][0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2,7), array[6][1]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3,7), array[6][2]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4,7), array[6][3]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1,8), array[7][0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2,8), array[7][1]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3,8), array[7][2]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4,8), array[7][3]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1,9), array[8][0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2,9), array[8][1]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3,9), array[8][2]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4,9), array[8][3]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1,10), array[9][0]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2,10), array[9][1]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3,10), array[9][2]); - EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4,10), array[9][3]); + f_lammps_setup_extract_compute(); + double **array; + array = (double **)lammps_extract_compute(lmp, "pairlocal", LMP_STYLE_LOCAL, LMP_TYPE_ARRAY); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1, 1), array[0][0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2, 1), array[0][1]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3, 1), array[0][2]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4, 1), array[0][3]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1, 2), array[1][0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2, 2), array[1][1]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3, 2), array[1][2]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4, 2), array[1][3]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1, 3), array[2][0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2, 3), array[2][1]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3, 3), array[2][2]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4, 3), array[2][3]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1, 4), array[3][0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2, 4), array[3][1]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3, 4), array[3][2]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4, 4), array[3][3]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1, 5), array[4][0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2, 5), array[4][1]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3, 5), array[4][2]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4, 5), array[4][3]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1, 6), array[5][0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2, 6), array[5][1]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3, 6), array[5][2]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4, 6), array[5][3]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1, 7), array[6][0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2, 7), array[6][1]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3, 7), array[6][2]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4, 7), array[6][3]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1, 8), array[7][0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2, 8), array[7][1]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3, 8), array[7][2]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4, 8), array[7][3]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1, 9), array[8][0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2, 9), array[8][1]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3, 9), array[8][2]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4, 9), array[8][3]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(1, 10), array[9][0]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(2, 10), array[9][1]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(3, 10), array[9][2]); + EXPECT_DOUBLE_EQ(f_lammps_extract_compute_local_array(4, 10), array[9][3]); }; diff --git a/unittest/fortran/wrap_extract_fix.cpp b/unittest/fortran/wrap_extract_fix.cpp index d8f19c8b95..bbb535c1e7 100644 --- a/unittest/fortran/wrap_extract_fix.cpp +++ b/unittest/fortran/wrap_extract_fix.cpp @@ -4,10 +4,10 @@ #include "lammps.h" #include "library.h" +#include +#include #include #include -#include -#include #include "gtest/gtest.h" @@ -18,11 +18,11 @@ 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_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_peratom_array(int, int); double f_lammps_extract_fix_local_vector(int); -double f_lammps_extract_fix_local_array(int,int); +double f_lammps_extract_fix_local_array(int, int); } class LAMMPS_extract_fix : public ::testing::Test { @@ -50,58 +50,58 @@ protected: 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); + 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); + 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); + 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); + 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); + 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); }; diff --git a/unittest/fortran/wrap_extract_global.cpp b/unittest/fortran/wrap_extract_global.cpp index adf3986073..bf442279a1 100644 --- a/unittest/fortran/wrap_extract_global.cpp +++ b/unittest/fortran/wrap_extract_global.cpp @@ -3,10 +3,10 @@ #include "lammps.h" #include "library.h" +#include +#include #include #include -#include -#include #include "gtest/gtest.h" @@ -78,100 +78,100 @@ protected: TEST_F(LAMMPS_extract_global, units) { - f_lammps_setup_extract_global(); - EXPECT_EQ(f_lammps_extract_global_units(), 1); + f_lammps_setup_extract_global(); + EXPECT_EQ(f_lammps_extract_global_units(), 1); }; TEST_F(LAMMPS_extract_global, ntimestep) { - f_lammps_setup_extract_global(); + f_lammps_setup_extract_global(); #ifdef LAMMPS_SMALLSMALL - EXPECT_EQ(f_lammps_extract_global_ntimestep(), 0); + EXPECT_EQ(f_lammps_extract_global_ntimestep(), 0); #else - EXPECT_EQ(f_lammps_extract_global_ntimestep_big(), 0l); + EXPECT_EQ(f_lammps_extract_global_ntimestep_big(), 0l); #endif }; TEST_F(LAMMPS_extract_global, dt) { - f_lammps_setup_extract_global(); - EXPECT_DOUBLE_EQ(f_lammps_extract_global_dt(), 0.005); + f_lammps_setup_extract_global(); + EXPECT_DOUBLE_EQ(f_lammps_extract_global_dt(), 0.005); }; TEST_F(LAMMPS_extract_global, boxprops) { - f_lammps_setup_extract_global(); - double boxlo[3], boxhi[3]; - f_lammps_extract_global_boxlo(boxlo); - EXPECT_DOUBLE_EQ(boxlo[0], 0.0); - EXPECT_DOUBLE_EQ(boxlo[1], 0.0); - EXPECT_DOUBLE_EQ(boxlo[2], 0.0); - f_lammps_extract_global_boxhi(boxhi); - EXPECT_DOUBLE_EQ(boxhi[0], 2.0); - EXPECT_DOUBLE_EQ(boxhi[1], 3.0); - EXPECT_DOUBLE_EQ(boxhi[2], 4.0); + f_lammps_setup_extract_global(); + double boxlo[3], boxhi[3]; + f_lammps_extract_global_boxlo(boxlo); + EXPECT_DOUBLE_EQ(boxlo[0], 0.0); + EXPECT_DOUBLE_EQ(boxlo[1], 0.0); + EXPECT_DOUBLE_EQ(boxlo[2], 0.0); + f_lammps_extract_global_boxhi(boxhi); + EXPECT_DOUBLE_EQ(boxhi[0], 2.0); + EXPECT_DOUBLE_EQ(boxhi[1], 3.0); + EXPECT_DOUBLE_EQ(boxhi[2], 4.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxxlo(), 0.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxxhi(), 2.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxylo(), 0.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxyhi(), 3.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxzlo(), 0.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxzhi(), 4.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxxlo(), 0.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxxhi(), 2.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxylo(), 0.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxyhi(), 3.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxzlo(), 0.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_global_boxzhi(), 4.0); - int periodicity[3]; - f_lammps_extract_global_periodicity(periodicity); - EXPECT_EQ(periodicity[0], 1); - EXPECT_EQ(periodicity[1], 1); - EXPECT_EQ(periodicity[2], 1); + int periodicity[3]; + f_lammps_extract_global_periodicity(periodicity); + EXPECT_EQ(periodicity[0], 1); + EXPECT_EQ(periodicity[1], 1); + EXPECT_EQ(periodicity[2], 1); - EXPECT_EQ(f_lammps_extract_global_triclinic(), 0); + EXPECT_EQ(f_lammps_extract_global_triclinic(), 0); - EXPECT_DOUBLE_EQ(f_lammps_extract_global_xy(), 0.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_global_yz(), 0.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_global_xz(), 0.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_global_xy(), 0.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_global_yz(), 0.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_global_xz(), 0.0); }; TEST_F(LAMMPS_extract_global, atomprops) { - f_lammps_setup_extract_global(); + f_lammps_setup_extract_global(); #ifdef LAMMPS_SMALLSMALL - EXPECT_EQ(f_lammps_extract_global_natoms(), 2); - EXPECT_EQ(f_lammps_extract_global_nbonds(), 0); - EXPECT_EQ(f_lammps_extract_global_nangles(), 0); - EXPECT_EQ(f_lammps_extract_global_ndihedrals(), 0); + EXPECT_EQ(f_lammps_extract_global_natoms(), 2); + EXPECT_EQ(f_lammps_extract_global_nbonds(), 0); + EXPECT_EQ(f_lammps_extract_global_nangles(), 0); + EXPECT_EQ(f_lammps_extract_global_ndihedrals(), 0); #else - EXPECT_EQ(f_lammps_extract_global_natoms_big(), 2l); - EXPECT_EQ(f_lammps_extract_global_nbonds_big(), 0l); - EXPECT_EQ(f_lammps_extract_global_nangles_big(), 0l); - EXPECT_EQ(f_lammps_extract_global_ndihedrals_big(), 0l); + EXPECT_EQ(f_lammps_extract_global_natoms_big(), 2l); + EXPECT_EQ(f_lammps_extract_global_nbonds_big(), 0l); + EXPECT_EQ(f_lammps_extract_global_nangles_big(), 0l); + EXPECT_EQ(f_lammps_extract_global_ndihedrals_big(), 0l); #endif - EXPECT_EQ(f_lammps_extract_global_ntypes(), 1); - EXPECT_EQ(f_lammps_extract_global_nlocal(), 2); - EXPECT_EQ(f_lammps_extract_global_nghost(), 41); - EXPECT_EQ(f_lammps_extract_global_nmax(), 16384); + EXPECT_EQ(f_lammps_extract_global_ntypes(), 1); + EXPECT_EQ(f_lammps_extract_global_nlocal(), 2); + EXPECT_EQ(f_lammps_extract_global_nghost(), 41); + EXPECT_EQ(f_lammps_extract_global_nmax(), 16384); - EXPECT_DOUBLE_EQ(f_lammps_extract_global_boltz(), 1.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_global_hplanck(), 1.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_global_angstrom(), 1.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_global_boltz(), 1.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_global_hplanck(), 1.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_global_angstrom(), 1.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_global_femtosecond(), 1.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_global_femtosecond(), 1.0); }; TEST_F(LAMMPS_extract_global, fullprops) { - if (! lammps_has_style(lmp, "atom", "full")) GTEST_SKIP(); - // This is not currently the world's most convincing test.... - f_lammps_setup_full_extract_global(); + if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP(); + // This is not currently the world's most convincing test.... + f_lammps_setup_full_extract_global(); #ifdef LAMMPS_SMALLSMALL - EXPECT_EQ(f_lammps_extract_global_natoms(), 2); - EXPECT_EQ(f_lammps_extract_global_nbonds(), 0); - EXPECT_EQ(f_lammps_extract_global_nangles(), 0); - EXPECT_EQ(f_lammps_extract_global_ndihedrals(), 0); + EXPECT_EQ(f_lammps_extract_global_natoms(), 2); + EXPECT_EQ(f_lammps_extract_global_nbonds(), 0); + EXPECT_EQ(f_lammps_extract_global_nangles(), 0); + EXPECT_EQ(f_lammps_extract_global_ndihedrals(), 0); #else - EXPECT_EQ(f_lammps_extract_global_natoms_big(), 2l); - EXPECT_EQ(f_lammps_extract_global_nbonds_big(), 0l); - EXPECT_EQ(f_lammps_extract_global_nangles_big(), 0l); - EXPECT_EQ(f_lammps_extract_global_ndihedrals_big(), 0l); + EXPECT_EQ(f_lammps_extract_global_natoms_big(), 2l); + EXPECT_EQ(f_lammps_extract_global_nbonds_big(), 0l); + EXPECT_EQ(f_lammps_extract_global_nangles_big(), 0l); + EXPECT_EQ(f_lammps_extract_global_ndihedrals_big(), 0l); #endif } diff --git a/unittest/fortran/wrap_extract_variable.cpp b/unittest/fortran/wrap_extract_variable.cpp index 095b0b3be7..0c1ffcc37e 100644 --- a/unittest/fortran/wrap_extract_variable.cpp +++ b/unittest/fortran/wrap_extract_variable.cpp @@ -5,15 +5,14 @@ #include "library.h" #include "platform.h" -#include -#include +#include +#include +#include #include #include -#include -#include -#include +#include +#include #include -#include #include "gtest/gtest.h" @@ -22,21 +21,21 @@ // prototypes for Fortran reverse wrapper functions extern "C" { -void *f_lammps_with_c_args(int,char**); +void *f_lammps_with_c_args(int, char **); void f_lammps_close(); void f_lammps_setup_extract_variable(); int f_lammps_extract_variable_index_1(); int f_lammps_extract_variable_index_2(); int f_lammps_extract_variable_loop(); -char* f_lammps_extract_variable_loop_pad(); -char* f_lammps_extract_variable_world(); -char* f_lammps_extract_variable_universe(); +char *f_lammps_extract_variable_loop_pad(); +char *f_lammps_extract_variable_world(); +char *f_lammps_extract_variable_universe(); int f_lammps_extract_variable_uloop(); -char* f_lammps_extract_variable_string(); -char* f_lammps_extract_variable_format(); -char* f_lammps_extract_variable_format_pad(); -char* f_lammps_extract_variable_getenv(); -char* f_lammps_extract_variable_file(); +char *f_lammps_extract_variable_string(); +char *f_lammps_extract_variable_format(); +char *f_lammps_extract_variable_format_pad(); +char *f_lammps_extract_variable_getenv(); +char *f_lammps_extract_variable_file(); double f_lammps_extract_variable_atomfile(int); double f_lammps_extract_variable_python(); double f_lammps_extract_variable_timer(); @@ -45,21 +44,22 @@ double f_lammps_extract_variable_equal(); double f_lammps_extract_variable_atom(int); double f_lammps_extract_variable_vector(int); void f_lammps_set_variable_string(); -char* c_path_join(const char*, const char*); +char *c_path_join(const char *, const char *); } -char* c_path_join(const char* a, const char* b) +char *c_path_join(const char *a, const char *b) { - std::string A = a; - std::string B = b; - std::string C = LAMMPS_NS::platform::path_join(A, B); - size_t length = C.length() + 1; - char *retval = (char*) malloc(length*sizeof(char)); - C.copy(retval, length); - retval[length-1] = '\0'; - return retval; + std::string A = a; + std::string B = b; + std::string C = LAMMPS_NS::platform::path_join(A, B); + size_t length = C.length() + 1; + char *retval = (char *)malloc(length * sizeof(char)); + C.copy(retval, length); + retval[length - 1] = '\0'; + return retval; } +constexpr char input_dir[] = STRINGIFY(TEST_INPUT_FOLDER); class LAMMPS_extract_variable : public ::testing::Test { protected: LAMMPS_NS::LAMMPS *lmp; @@ -68,17 +68,20 @@ protected: void SetUp() override { - const char *args[] = {"LAMMPS_Fortran_test", "-l", "none", - "-echo", "screen", "-nocite", "-var", - "input_dir", STRINGIFY(TEST_INPUT_FOLDER), - "-var", "zpos", "1.5", "-var", "x", "2"}; - char** argv = (char**) args; - int argc = sizeof(args) / sizeof(const char*); + // clang-format off + const char *args[] = + { "LAMMPS_Fortran_test", "-l", "none", "-echo", "screen", "-nocite", + "-var", "input_dir", input_dir, "-var", "zpos", "1.5", "-var", "x", "2" }; + // clang-format on + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(const char *); ::testing::internal::CaptureStdout(); - lmp = (LAMMPS_NS::LAMMPS*)f_lammps_with_c_args(argc, argv); + lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_c_args(argc, argv); + std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS ("); } + void TearDown() override { ::testing::internal::CaptureStdout(); @@ -91,192 +94,190 @@ protected: TEST_F(LAMMPS_extract_variable, index) { - f_lammps_setup_extract_variable(); - EXPECT_EQ(f_lammps_extract_variable_index_1(), 1); - EXPECT_EQ(f_lammps_extract_variable_index_2(), 0); - lammps_command(lmp, "next idx"); - EXPECT_EQ(f_lammps_extract_variable_index_1(), 0); - EXPECT_EQ(f_lammps_extract_variable_index_2(), 1); + f_lammps_setup_extract_variable(); + EXPECT_EQ(f_lammps_extract_variable_index_1(), 1); + EXPECT_EQ(f_lammps_extract_variable_index_2(), 0); + lammps_command(lmp, "next idx"); + EXPECT_EQ(f_lammps_extract_variable_index_1(), 0); + EXPECT_EQ(f_lammps_extract_variable_index_2(), 1); }; TEST_F(LAMMPS_extract_variable, loop) { - f_lammps_setup_extract_variable(); - int i; - for ( i = 1; i <= 10; i++ ) { - EXPECT_EQ(f_lammps_extract_variable_loop(), i); - lammps_command(lmp, "next lp"); - } + f_lammps_setup_extract_variable(); + int i; + for (i = 1; i <= 10; i++) { + EXPECT_EQ(f_lammps_extract_variable_loop(), i); + lammps_command(lmp, "next lp"); + } }; TEST_F(LAMMPS_extract_variable, loop_pad) { - f_lammps_setup_extract_variable(); - int i; - char str[10]; - char* fstr; - for ( i = 1; i <= 10; i++ ) { - std::sprintf(str,"%02d",i); - fstr = f_lammps_extract_variable_loop_pad(); - EXPECT_STREQ(fstr, str); - std::free(fstr); - lammps_command(lmp, "next lp_pad"); - } + f_lammps_setup_extract_variable(); + int i; + char str[10]; + char *fstr; + for (i = 1; i <= 10; i++) { + std::sprintf(str, "%02d", i); + fstr = f_lammps_extract_variable_loop_pad(); + EXPECT_STREQ(fstr, str); + std::free(fstr); + lammps_command(lmp, "next lp_pad"); + } }; TEST_F(LAMMPS_extract_variable, world) { - f_lammps_setup_extract_variable(); - char* fstr = f_lammps_extract_variable_world(); - EXPECT_STREQ(fstr, "group1"); - std::free(fstr); + f_lammps_setup_extract_variable(); + char *fstr = f_lammps_extract_variable_world(); + EXPECT_STREQ(fstr, "group1"); + std::free(fstr); }; TEST_F(LAMMPS_extract_variable, universe) { - f_lammps_setup_extract_variable(); - char* fstr = f_lammps_extract_variable_universe(); - EXPECT_STREQ(fstr, "universe1"); - std::free(fstr); + f_lammps_setup_extract_variable(); + char *fstr = f_lammps_extract_variable_universe(); + EXPECT_STREQ(fstr, "universe1"); + std::free(fstr); }; TEST_F(LAMMPS_extract_variable, uloop) { - f_lammps_setup_extract_variable(); - EXPECT_EQ(f_lammps_extract_variable_uloop(), 1); + f_lammps_setup_extract_variable(); + EXPECT_EQ(f_lammps_extract_variable_uloop(), 1); }; TEST_F(LAMMPS_extract_variable, string) { - f_lammps_setup_extract_variable(); - char* fstr = f_lammps_extract_variable_string(); - EXPECT_STREQ(fstr, "this is a string"); - std::free(fstr); - f_lammps_set_variable_string(); - fstr = f_lammps_extract_variable_string(); - EXPECT_STREQ(fstr, "this is the new string"); - std::free(fstr); + f_lammps_setup_extract_variable(); + char *fstr = f_lammps_extract_variable_string(); + EXPECT_STREQ(fstr, "this is a string"); + std::free(fstr); + f_lammps_set_variable_string(); + fstr = f_lammps_extract_variable_string(); + EXPECT_STREQ(fstr, "this is the new string"); + std::free(fstr); }; TEST_F(LAMMPS_extract_variable, format) { - f_lammps_setup_extract_variable(); - int i; - char str[10]; - char* fstr; - for ( i = 1; i <= 10; i++ ) { - std::sprintf(str,"%.6G",std::exp(i)); - fstr = f_lammps_extract_variable_format(); - EXPECT_STREQ(fstr, str); - std::free(fstr); - lammps_command(lmp, "next lp"); - } + f_lammps_setup_extract_variable(); + int i; + char str[10]; + char *fstr; + for (i = 1; i <= 10; i++) { + std::sprintf(str, "%.6G", std::exp(i)); + fstr = f_lammps_extract_variable_format(); + EXPECT_STREQ(fstr, str); + std::free(fstr); + lammps_command(lmp, "next lp"); + } }; TEST_F(LAMMPS_extract_variable, format_pad) { - f_lammps_setup_extract_variable(); - int i; - char str[10]; - char* fstr; - for ( i = 1; i <= 10; i++ ) { - std::sprintf(str,"%08.6G",std::exp(i)); - fstr = f_lammps_extract_variable_format_pad(); - EXPECT_STREQ(fstr, str); - std::free(fstr); - lammps_command(lmp, "next lp"); - } + f_lammps_setup_extract_variable(); + int i; + char str[10]; + char *fstr; + for (i = 1; i <= 10; i++) { + std::sprintf(str, "%08.6G", std::exp(i)); + fstr = f_lammps_extract_variable_format_pad(); + EXPECT_STREQ(fstr, str); + std::free(fstr); + lammps_command(lmp, "next lp"); + } }; TEST_F(LAMMPS_extract_variable, getenv) { - LAMMPS_NS::platform::putenv("FORTRAN_USER=myuser"); - f_lammps_setup_extract_variable(); - char *env = std::getenv("FORTRAN_USER"); - char *fenv = f_lammps_extract_variable_getenv(); - EXPECT_STREQ(fenv, env); - std::free(fenv); + LAMMPS_NS::platform::putenv("FORTRAN_USER=myuser"); + f_lammps_setup_extract_variable(); + char *env = std::getenv("FORTRAN_USER"); + char *fenv = f_lammps_extract_variable_getenv(); + EXPECT_STREQ(fenv, env); + std::free(fenv); }; TEST_F(LAMMPS_extract_variable, file) { - f_lammps_setup_extract_variable(); - int i; - const char* str[9] = {"hello","god_dag","hola","bonjour","guten_Tag", - "konnichiwa","shalom","salve","goedendag"}; - char* fstr; - for ( i = 0; i < 9; i++ ) { - fstr = f_lammps_extract_variable_file(); - EXPECT_STREQ(fstr, str[i]); - std::free(fstr); - lammps_command(lmp, "next greeting"); - } + f_lammps_setup_extract_variable(); + int i; + const char *str[9] = {"hello", "god_dag", "hola", "bonjour", "guten_Tag", + "konnichiwa", "shalom", "salve", "goedendag"}; + char *fstr; + for (i = 0; i < 9; i++) { + fstr = f_lammps_extract_variable_file(); + EXPECT_STREQ(fstr, str[i]); + std::free(fstr); + lammps_command(lmp, "next greeting"); + } }; TEST_F(LAMMPS_extract_variable, atomfile) { - f_lammps_setup_extract_variable(); - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(1), 5.2); - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(2), 1.6); - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(3), -1.4); - lammps_command(lmp, "next atfile"); - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(1), -1.1); - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(2), 0.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(3), 2.5); + f_lammps_setup_extract_variable(); + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(1), 5.2); + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(2), 1.6); + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(3), -1.4); + lammps_command(lmp, "next atfile"); + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(1), -1.1); + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(2), 0.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(3), 2.5); }; TEST_F(LAMMPS_extract_variable, python) { - if ( lammps_config_has_package("PYTHON") ) { - f_lammps_setup_extract_variable(); - for (int i = 1; i <= 10; i++) { - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_python(), - static_cast(i*i)); - lammps_command(lmp, "next lp"); - } - } + if (lammps_config_has_package("PYTHON")) { + f_lammps_setup_extract_variable(); + for (int i = 1; i <= 10; i++) { + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_python(), static_cast(i * i)); + lammps_command(lmp, "next lp"); + } + } }; TEST_F(LAMMPS_extract_variable, timer) { - f_lammps_setup_extract_variable(); - double initial_t, final_t; - initial_t = f_lammps_extract_variable_timer(); - std::this_thread::sleep_for(std::chrono::milliseconds(100)); - lammps_command(lmp,"variable time timer"); // update the time - final_t = f_lammps_extract_variable_timer(); - EXPECT_GT(final_t, initial_t + 0.1); + f_lammps_setup_extract_variable(); + double initial_t, final_t; + initial_t = f_lammps_extract_variable_timer(); + std::this_thread::sleep_for(std::chrono::milliseconds(100)); + lammps_command(lmp, "variable time timer"); // update the time + final_t = f_lammps_extract_variable_timer(); + EXPECT_GT(final_t, initial_t + 0.1); }; TEST_F(LAMMPS_extract_variable, internal) { - f_lammps_setup_extract_variable(); - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_internal(), 4.0); + f_lammps_setup_extract_variable(); + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_internal(), 4.0); }; TEST_F(LAMMPS_extract_variable, equal) { - f_lammps_setup_extract_variable(); - int i; - for ( i = 1; i <= 10; i++ ) { - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_equal(), - std::exp(static_cast(i))); - lammps_command(lmp, "next lp"); - } + f_lammps_setup_extract_variable(); + int i; + for (i = 1; i <= 10; i++) { + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_equal(), std::exp(static_cast(i))); + lammps_command(lmp, "next lp"); + } }; TEST_F(LAMMPS_extract_variable, atom) { - f_lammps_setup_extract_variable(); - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atom(1), 1.5); - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atom(2), 0.1); - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atom(3), 0.5); + f_lammps_setup_extract_variable(); + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atom(1), 1.5); + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atom(2), 0.1); + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atom(3), 0.5); }; TEST_F(LAMMPS_extract_variable, vector) { - f_lammps_setup_extract_variable(); - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_vector(1), (1+0.2+0.5)/3.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_vector(2), (1+0.1+0.5)/3.0); - EXPECT_DOUBLE_EQ(f_lammps_extract_variable_vector(3), (1.5+0.1+0.5)/3.0); + f_lammps_setup_extract_variable(); + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_vector(1), (1 + 0.2 + 0.5) / 3.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_vector(2), (1 + 0.1 + 0.5) / 3.0); + EXPECT_DOUBLE_EQ(f_lammps_extract_variable_vector(3), (1.5 + 0.1 + 0.5) / 3.0); }; diff --git a/unittest/fortran/wrap_gather_scatter.cpp b/unittest/fortran/wrap_gather_scatter.cpp index efb33467d9..3b70c4393e 100644 --- a/unittest/fortran/wrap_gather_scatter.cpp +++ b/unittest/fortran/wrap_gather_scatter.cpp @@ -3,10 +3,10 @@ #include "lammps.h" #include "library.h" +#include +#include #include #include -#include -#include #include "gtest/gtest.h" @@ -18,185 +18,185 @@ void f_lammps_setup_gather_scatter(); int f_lammps_gather_atoms_mask(int); double f_lammps_gather_atoms_position(int); int f_lammps_gather_atoms_concat_mask(int); -double f_lammps_gather_atoms_concat_position(int,int); +double f_lammps_gather_atoms_concat_position(int, int); int f_lammps_gather_atoms_subset_mask(int); -double f_lammps_gather_atoms_subset_position(int,int); +double f_lammps_gather_atoms_subset_position(int, int); void f_lammps_scatter_atoms_masks(); void f_lammps_scatter_atoms_positions(); } class LAMMPS_gather_scatter : public ::testing::Test { protected: - LAMMPS_NS::LAMMPS *lmp; - LAMMPS_gather_scatter() = default; - ~LAMMPS_gather_scatter() override = default; + LAMMPS_NS::LAMMPS *lmp; + LAMMPS_gather_scatter() = default; + ~LAMMPS_gather_scatter() 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; - } + 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_gather_scatter, gather_atoms_masks) { - if ( lammps_extract_setting(nullptr,"tagint") == 8 ) GTEST_SKIP(); - f_lammps_setup_gather_scatter(); - EXPECT_EQ(f_lammps_gather_atoms_mask(1), 1); - EXPECT_EQ(f_lammps_gather_atoms_mask(2), 1); - EXPECT_EQ(f_lammps_gather_atoms_mask(3), 1); - lammps_command(lmp, "group special id 1"); - lammps_command(lmp, "group other id 2"); - lammps_command(lmp, "group spiffy id 3"); - EXPECT_EQ(f_lammps_gather_atoms_mask(1), 3); - EXPECT_EQ(f_lammps_gather_atoms_mask(2), 5); - EXPECT_EQ(f_lammps_gather_atoms_mask(3), 9); - lammps_command(lmp, "group other id 1"); - EXPECT_EQ(f_lammps_gather_atoms_mask(1), 7); - EXPECT_EQ(f_lammps_gather_atoms_mask(2), 5); - EXPECT_EQ(f_lammps_gather_atoms_mask(3), 9); + if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP(); + f_lammps_setup_gather_scatter(); + EXPECT_EQ(f_lammps_gather_atoms_mask(1), 1); + EXPECT_EQ(f_lammps_gather_atoms_mask(2), 1); + EXPECT_EQ(f_lammps_gather_atoms_mask(3), 1); + lammps_command(lmp, "group special id 1"); + lammps_command(lmp, "group other id 2"); + lammps_command(lmp, "group spiffy id 3"); + EXPECT_EQ(f_lammps_gather_atoms_mask(1), 3); + EXPECT_EQ(f_lammps_gather_atoms_mask(2), 5); + EXPECT_EQ(f_lammps_gather_atoms_mask(3), 9); + lammps_command(lmp, "group other id 1"); + EXPECT_EQ(f_lammps_gather_atoms_mask(1), 7); + EXPECT_EQ(f_lammps_gather_atoms_mask(2), 5); + EXPECT_EQ(f_lammps_gather_atoms_mask(3), 9); }; TEST_F(LAMMPS_gather_scatter, gather_atoms_positions) { - if ( lammps_extract_setting(nullptr,"tagint") == 8 ) GTEST_SKIP(); - f_lammps_setup_gather_scatter(); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(1), 1.0); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(2), 1.0); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(3), 1.5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(4), 0.2); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(5), 0.1); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(6), 0.1); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(7), 0.5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(8), 0.5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(9), 0.5); + if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP(); + f_lammps_setup_gather_scatter(); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(1), 1.0); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(2), 1.0); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(3), 1.5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(4), 0.2); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(5), 0.1); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(6), 0.1); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(7), 0.5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(8), 0.5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(9), 0.5); }; TEST_F(LAMMPS_gather_scatter, gather_atoms_concat_masks) { - if ( lammps_extract_setting(nullptr,"tagint") == 8 ) GTEST_SKIP(); - f_lammps_setup_gather_scatter(); - EXPECT_EQ(f_lammps_gather_atoms_concat_mask(1), 1); - EXPECT_EQ(f_lammps_gather_atoms_concat_mask(2), 1); - EXPECT_EQ(f_lammps_gather_atoms_concat_mask(3), 1); - lammps_command(lmp, "group special id 1"); - lammps_command(lmp, "group other id 2"); - lammps_command(lmp, "group spiffy id 3"); - EXPECT_EQ(f_lammps_gather_atoms_concat_mask(1), 3); - EXPECT_EQ(f_lammps_gather_atoms_concat_mask(2), 5); - EXPECT_EQ(f_lammps_gather_atoms_concat_mask(3), 9); - lammps_command(lmp, "group other id 1"); - EXPECT_EQ(f_lammps_gather_atoms_concat_mask(1), 7); - EXPECT_EQ(f_lammps_gather_atoms_concat_mask(2), 5); - EXPECT_EQ(f_lammps_gather_atoms_concat_mask(3), 9); + if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP(); + f_lammps_setup_gather_scatter(); + EXPECT_EQ(f_lammps_gather_atoms_concat_mask(1), 1); + EXPECT_EQ(f_lammps_gather_atoms_concat_mask(2), 1); + EXPECT_EQ(f_lammps_gather_atoms_concat_mask(3), 1); + lammps_command(lmp, "group special id 1"); + lammps_command(lmp, "group other id 2"); + lammps_command(lmp, "group spiffy id 3"); + EXPECT_EQ(f_lammps_gather_atoms_concat_mask(1), 3); + EXPECT_EQ(f_lammps_gather_atoms_concat_mask(2), 5); + EXPECT_EQ(f_lammps_gather_atoms_concat_mask(3), 9); + lammps_command(lmp, "group other id 1"); + EXPECT_EQ(f_lammps_gather_atoms_concat_mask(1), 7); + EXPECT_EQ(f_lammps_gather_atoms_concat_mask(2), 5); + EXPECT_EQ(f_lammps_gather_atoms_concat_mask(3), 9); }; TEST_F(LAMMPS_gather_scatter, gather_atoms_concat_positions) { - if ( lammps_extract_setting(nullptr,"tagint") == 8 ) GTEST_SKIP(); - f_lammps_setup_gather_scatter(); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1,1), 1.0); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2,1), 1.0); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3,1), 1.5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1,2), 0.2); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2,2), 0.1); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3,2), 0.1); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1,3), 0.5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2,3), 0.5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3,3), 0.5); + if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP(); + f_lammps_setup_gather_scatter(); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 1), 1.0); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 1), 1.0); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 1), 1.5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 2), 0.2); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 2), 0.1); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 2), 0.1); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 3), 0.5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 3), 0.5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 3), 0.5); }; TEST_F(LAMMPS_gather_scatter, gather_atoms_subset_masks) { - if ( lammps_extract_setting(nullptr,"tagint") == 8 ) GTEST_SKIP(); - f_lammps_setup_gather_scatter(); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(2), 1); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(3), 1); - lammps_command(lmp, "group special id 1"); - lammps_command(lmp, "group other id 2"); - lammps_command(lmp, "group spiffy id 3"); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(2), 5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(3), 9); - lammps_command(lmp, "group other id 3"); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(2), 5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(3), 13); + if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP(); + f_lammps_setup_gather_scatter(); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(2), 1); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(3), 1); + lammps_command(lmp, "group special id 1"); + lammps_command(lmp, "group other id 2"); + lammps_command(lmp, "group spiffy id 3"); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(2), 5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(3), 9); + lammps_command(lmp, "group other id 3"); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(2), 5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(3), 13); }; TEST_F(LAMMPS_gather_scatter, gather_atoms_subset_positions) { - if ( lammps_extract_setting(nullptr,"tagint") == 8 ) GTEST_SKIP(); - f_lammps_setup_gather_scatter(); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(1,2), 0.2); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(2,2), 0.1); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(3,2), 0.1); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(1,3), 0.5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(2,3), 0.5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(3,3), 0.5); + if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP(); + f_lammps_setup_gather_scatter(); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(1, 2), 0.2); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(2, 2), 0.1); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(3, 2), 0.1); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(1, 3), 0.5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(2, 3), 0.5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(3, 3), 0.5); }; TEST_F(LAMMPS_gather_scatter, scatter_atoms_masks) { - if ( lammps_extract_setting(nullptr,"tagint") == 8 ) GTEST_SKIP(); - f_lammps_setup_gather_scatter(); - lammps_command(lmp, "group special id 1"); - lammps_command(lmp, "group other id 2"); - lammps_command(lmp, "group spiffy id 3"); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(1), 3); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(2), 5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(3), 9); - f_lammps_scatter_atoms_masks(); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(1), 9); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(2), 5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(3), 3); + if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP(); + f_lammps_setup_gather_scatter(); + lammps_command(lmp, "group special id 1"); + lammps_command(lmp, "group other id 2"); + lammps_command(lmp, "group spiffy id 3"); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(1), 3); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(2), 5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(3), 9); + f_lammps_scatter_atoms_masks(); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(1), 9); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(2), 5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(3), 3); }; TEST_F(LAMMPS_gather_scatter, scatter_atoms_positions) { - if ( lammps_extract_setting(nullptr,"tagint") == 8 ) GTEST_SKIP(); - f_lammps_setup_gather_scatter(); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1,1), 1.0); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2,1), 1.0); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3,1), 1.5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1,2), 0.2); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2,2), 0.1); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3,2), 0.1); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1,3), 0.5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2,3), 0.5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3,3), 0.5); - f_lammps_scatter_atoms_positions(); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1,3), 1.0); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2,3), 1.0); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3,3), 1.5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1,2), 0.2); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2,2), 0.1); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3,2), 0.1); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1,1), 0.5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2,1), 0.5); - EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3,1), 0.5); + if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP(); + f_lammps_setup_gather_scatter(); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 1), 1.0); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 1), 1.0); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 1), 1.5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 2), 0.2); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 2), 0.1); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 2), 0.1); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 3), 0.5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 3), 0.5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 3), 0.5); + f_lammps_scatter_atoms_positions(); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 3), 1.0); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 3), 1.0); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 3), 1.5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 2), 0.2); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 2), 0.1); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 2), 0.1); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 1), 0.5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 1), 0.5); + EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 1), 0.5); }; TEST_F(LAMMPS_gather_scatter, scatter_atoms_subset_mask) { - if ( lammps_extract_setting(nullptr,"tagint") == 8 ) GTEST_SKIP(); - f_lammps_setup_gather_scatter(); - EXPECT_EQ(f_lammps_gather_atoms_mask(1), 1); - EXPECT_EQ(f_lammps_gather_atoms_mask(3), 1); - lammps_command(lmp, "group special id 1"); - lammps_command(lmp, "group other id 2"); - lammps_command(lmp, "group spiffy id 3"); - EXPECT_EQ(f_lammps_gather_atoms_mask(1), 3); - EXPECT_EQ(f_lammps_gather_atoms_mask(3), 9); - f_lammps_scatter_atoms_masks(); - EXPECT_EQ(f_lammps_gather_atoms_mask(1), 9); - EXPECT_EQ(f_lammps_gather_atoms_mask(3), 3); + if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP(); + f_lammps_setup_gather_scatter(); + EXPECT_EQ(f_lammps_gather_atoms_mask(1), 1); + EXPECT_EQ(f_lammps_gather_atoms_mask(3), 1); + lammps_command(lmp, "group special id 1"); + lammps_command(lmp, "group other id 2"); + lammps_command(lmp, "group spiffy id 3"); + EXPECT_EQ(f_lammps_gather_atoms_mask(1), 3); + EXPECT_EQ(f_lammps_gather_atoms_mask(3), 9); + f_lammps_scatter_atoms_masks(); + EXPECT_EQ(f_lammps_gather_atoms_mask(1), 9); + EXPECT_EQ(f_lammps_gather_atoms_mask(3), 3); }; diff --git a/unittest/fortran/wrap_properties.cpp b/unittest/fortran/wrap_properties.cpp index 21c953a514..d2daa22cf4 100644 --- a/unittest/fortran/wrap_properties.cpp +++ b/unittest/fortran/wrap_properties.cpp @@ -13,9 +13,9 @@ extern "C" { void *f_lammps_with_args(); void f_lammps_close(); int f_lammps_version(); -void f_lammps_memory_usage(double*); +void f_lammps_memory_usage(double *); int f_lammps_get_mpi_comm(); -int f_lammps_extract_setting(const char*); +int f_lammps_extract_setting(const char *); int f_lammps_has_error(); int f_lammps_get_last_error_message(char *, int); } @@ -26,17 +26,17 @@ using ::testing::ContainsRegex; class LAMMPS_properties : public ::testing::Test { protected: - LAMMPS_NS::LAMMPS *lmp; - LAMMPS_properties() = default; - ~LAMMPS_properties() override = default; + LAMMPS *lmp; void SetUp() override { ::testing::internal::CaptureStdout(); - lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_args(); + lmp = (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(); @@ -54,10 +54,10 @@ TEST_F(LAMMPS_properties, version) TEST_F(LAMMPS_properties, memory_usage) { -// copied from c-library, with a two-character modification - double meminfo[3]; - f_lammps_memory_usage(meminfo); - EXPECT_GT(meminfo[0], 0.0); + // copied from c-library, with a two-character modification + double meminfo[3]; + f_lammps_memory_usage(meminfo); + EXPECT_GT(meminfo[0], 0.0); #if defined(__linux__) || defined(_WIN32) EXPECT_GE(meminfo[1], 0.0); #endif @@ -68,11 +68,11 @@ TEST_F(LAMMPS_properties, memory_usage) TEST_F(LAMMPS_properties, get_mpi_comm) { - int f_comm = f_lammps_get_mpi_comm(); - if ( lammps_config_has_mpi_support() ) - EXPECT_GE(f_comm, 0); - else - EXPECT_EQ(f_comm, -1); + int f_comm = f_lammps_get_mpi_comm(); + if (lammps_config_has_mpi_support()) + EXPECT_GE(f_comm, 0); + else + EXPECT_EQ(f_comm, -1); }; TEST_F(LAMMPS_properties, extract_setting)