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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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86
unittest/fortran/wrap_extract_fix.cpp
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@ -4,10 +4,10 @@
#include "lammps.h"
#include "library.h"
#include <cstdint>
#include <cstdlib>
#include <mpi.h>
#include <string>
#include <cstdlib>
#include <cstdint>
#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);
};