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This commit is contained in:
Axel Kohlmeyer
2022-10-03 23:19:59 -04:00
parent 3374435281
commit 647c5e3572
8 changed files with 563 additions and 568 deletions
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202
unittest/fortran/wrap_extract_compute.cpp
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@ -3,10 +3,10 @@
#include "lammps.h"
#include "library.h"
#include <cstdint>
#include <cstdlib>
#include <mpi.h>
#include <string>
#include <cstdlib>
#include <cstdint>
#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]);
};