lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity

Forgot to add the unit test files to the commit....

This commit is contained in:
Karl Hammond 2022-09-22 19:55:10 -05:00
parent aff5200ded
commit ae4404201f
2 changed files with 229 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

130
unittest/fortran/test_fortran_extract_atom.f90 Normal file
View File

@ -0,0 +1,130 @@
MODULE keepatom
USE liblammps
TYPE(LAMMPS) :: lmp
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: demo_input = &
[ CHARACTER(len=40) :: &
'region box block 0 $x 0 3 0 4', &
'create_box 1 box', &
'create_atoms 1 single 1.0 1.0 ${zpos}' ]
CHARACTER(LEN=40), DIMENSION(2), PARAMETER :: cont_input = &
[ CHARACTER(len=40) :: &
'create_atoms 1 single &', &
' 0.2 0.1 0.1' ]
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: pair_input = &
[ CHARACTER(LEN=40) :: &
'pair_style lj/cut 2.5', &
'pair_coeff 1 1 1.0 1.0', &
'mass 1 2.0' ]
END MODULE keepatom
FUNCTION f_lammps_with_args() BIND(C, name="f_lammps_with_args")
USE ISO_C_BINDING, ONLY: c_ptr
USE liblammps
USE keepatom, ONLY: lmp
IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_with_args
CHARACTER(len=12), DIMENSION(12), PARAMETER :: args = &
[ CHARACTER(len=12) :: 'liblammps', '-log', 'none', &
'-echo','screen','-nocite','-var','zpos','1.5','-var','x','2']
lmp = lammps(args)
f_lammps_with_args = lmp%handle
END FUNCTION f_lammps_with_args
SUBROUTINE f_lammps_close() BIND(C, name="f_lammps_close")
USE ISO_C_BINDING, ONLY: c_null_ptr
USE liblammps
USE keepatom, ONLY: lmp
IMPLICIT NONE
CALL lmp%close()
lmp%handle = c_null_ptr
END SUBROUTINE f_lammps_close
SUBROUTINE f_lammps_setup_extract_atom () BIND(C)
USE LIBLAMMPS
USE keepatom, ONLY : lmp, demo_input, cont_input, pair_input
IMPLICIT NONE
CALL lmp%commands_list(demo_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(pair_input)
! CALL lmp%command('run 0')
END SUBROUTINE f_lammps_setup_extract_atom
FUNCTION f_lammps_extract_atom_mass () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE LIBLAMMPS
USE keepatom, ONLY : lmp
IMPLICIT NONE
REAL(C_double) :: f_lammps_extract_atom_mass
REAL(C_double), DIMENSION(:), POINTER :: mass
mass = lmp%extract_atom('mass')
f_lammps_extract_atom_mass = mass(1)
END FUNCTION f_lammps_extract_atom_mass
FUNCTION f_lammps_extract_atom_tag_int (i) 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
INTEGER(C_int) :: f_lammps_extract_atom_tag_int
INTEGER(C_int), DIMENSION(:), POINTER :: tag
tag = lmp%extract_atom('id')
f_lammps_extract_atom_tag_int = tag(i)
END FUNCTION f_lammps_extract_atom_tag_int
FUNCTION f_lammps_extract_atom_tag_int64 (i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int64_t
USE LIBLAMMPS
USE keepatom, ONLY : lmp
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
tag = lmp%extract_atom('id')
f_lammps_extract_atom_tag_int64 = tag(i)
END FUNCTION f_lammps_extract_atom_tag_int64
FUNCTION f_lammps_extract_atom_type(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE LIBLAMMPS
USE keepatom, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
INTEGER(C_int) :: f_lammps_extract_atom_type
INTEGER(C_int), DIMENSION(:), POINTER :: atype
atype = lmp%extract_atom('type')
f_lammps_extract_atom_type = atype(i)
END FUNCTION f_lammps_extract_atom_type
FUNCTION f_lammps_extract_atom_mask(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE LIBLAMMPS
USE keepatom, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
INTEGER(C_int) :: f_lammps_extract_atom_mask
INTEGER(C_int), DIMENSION(:), POINTER :: mask
mask = lmp%extract_atom('mask')
f_lammps_extract_atom_mask = mask(i)
END FUNCTION f_lammps_extract_atom_mask
SUBROUTINE f_lammps_extract_atom_x (i, x) 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) :: x
REAL(C_double), DIMENSION(:,:), POINTER :: xptr
xptr = lmp%extract_atom('x')
x = xptr(:,i)
END SUBROUTINE f_lammps_extract_atom_x

99
unittest/fortran/wrap_extract_atom.cpp Normal file
View File

@ -0,0 +1,99 @@
// unit tests for extracting Atom class data from a LAMMPS instance through the
// Fortran wrapper
#include "lammps.h"
#include "library.h"
#include "lmptype.h"
#include <mpi.h>
#include <string>
#include <cstdlib>
#include <cstdint>
#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_atom();
double f_lammps_extract_atom_mass();
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*);
}
class LAMMPS_extract_atom : public ::testing::Test {
protected:
LAMMPS_NS::LAMMPS *lmp;
LAMMPS_extract_atom() = default;
~LAMMPS_extract_atom() 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_atom, mass)
{
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);
#else
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);
};
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);
};
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);
}