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lammps
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Added unit tests for x and v

This commit is contained in:
Karl Hammond 2022-09-22 22:23:31 -05:00
parent ae4404201f
commit 5f5397f61b
2 changed files with 41 additions and 7 deletions
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25
unittest/fortran/test_fortran_extract_atom.f90
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@ -58,7 +58,7 @@ FUNCTION f_lammps_extract_atom_mass () BIND(C)
USE keepatom, ONLY : lmp
IMPLICIT NONE
REAL(C_double) :: f_lammps_extract_atom_mass
REAL(C_double), DIMENSION(:), POINTER :: mass
REAL(C_double), DIMENSION(:), POINTER :: mass => NULL()
mass = lmp%extract_atom('mass')
f_lammps_extract_atom_mass = mass(1)
@ -71,7 +71,7 @@ FUNCTION f_lammps_extract_atom_tag_int (i) BIND(C)
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
INTEGER(C_int) :: f_lammps_extract_atom_tag_int
INTEGER(C_int), DIMENSION(:), POINTER :: tag
INTEGER(C_int), DIMENSION(:), POINTER :: tag => NULL()
tag = lmp%extract_atom('id')
f_lammps_extract_atom_tag_int = tag(i)
@ -84,7 +84,7 @@ FUNCTION f_lammps_extract_atom_tag_int64 (i) BIND(C)
IMPLICIT NONE
INTEGER(C_int64_t), INTENT(IN), VALUE :: i
INTEGER(C_int64_t) :: f_lammps_extract_atom_tag_int64
INTEGER(C_int64_t), DIMENSION(:), POINTER :: tag
INTEGER(C_int64_t), DIMENSION(:), POINTER :: tag => NULL()
tag = lmp%extract_atom('id')
f_lammps_extract_atom_tag_int64 = tag(i)
@ -97,7 +97,7 @@ FUNCTION f_lammps_extract_atom_type(i) BIND(C)
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
INTEGER(C_int) :: f_lammps_extract_atom_type
INTEGER(C_int), DIMENSION(:), POINTER :: atype
INTEGER(C_int), DIMENSION(:), POINTER :: atype => NULL()
atype = lmp%extract_atom('type')
f_lammps_extract_atom_type = atype(i)
@ -110,7 +110,7 @@ FUNCTION f_lammps_extract_atom_mask(i) BIND(C)
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
INTEGER(C_int) :: f_lammps_extract_atom_mask
INTEGER(C_int), DIMENSION(:), POINTER :: mask
INTEGER(C_int), DIMENSION(:), POINTER :: mask => NULL()
mask = lmp%extract_atom('mask')
f_lammps_extract_atom_mask = mask(i)
@ -123,8 +123,21 @@ SUBROUTINE f_lammps_extract_atom_x (i, x) BIND(C)
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
REAL(C_double), DIMENSION(3) :: x
REAL(C_double), DIMENSION(:,:), POINTER :: xptr
REAL(C_double), DIMENSION(:,:), POINTER :: xptr => NULL()
xptr = lmp%extract_atom('x')
x = xptr(:,i)
END SUBROUTINE f_lammps_extract_atom_x
SUBROUTINE f_lammps_extract_atom_v (i, v) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE LIBLAMMPS
USE keepatom, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
REAL(C_double), DIMENSION(3) :: v
REAL(C_double), DIMENSION(:,:), POINTER :: vptr => NULL()
vptr = lmp%extract_atom('v')
v = vptr(:,i)
END SUBROUTINE f_lammps_extract_atom_v

23
unittest/fortran/wrap_extract_atom.cpp
View File

@ -3,7 +3,6 @@
#include "lammps.h"
#include "library.h"
#include "lmptype.h"
#include <mpi.h>
#include <string>
#include <cstdlib>
@ -22,6 +21,7 @@ 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*);
}
class LAMMPS_extract_atom : public ::testing::Test {
@ -97,3 +97,24 @@ TEST_F(LAMMPS_extract_atom, x)
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);
}