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Implemented scatter_atoms and scatter_atoms_subset + unit tests + documentation + typos/edits

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This commit is contained in:
Karl Hammond
2022-10-02 20:32:42 -05:00
parent c5c21bb36c
commit db9b59c269
6 changed files with 520 additions and 170 deletions
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113
unittest/fortran/test_fortran_gather_scatter.f90
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@ -33,39 +33,39 @@ SUBROUTINE f_lammps_setup_gather_scatter () BIND(C)
CALL lmp%commands_list(more_input)
END SUBROUTINE f_lammps_setup_gather_scatter
FUNCTION f_lammps_gather_mask (i) BIND(C)
FUNCTION f_lammps_gather_atoms_mask (i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
INTEGER(c_int) :: f_lammps_gather_mask
INTEGER(c_int) :: f_lammps_gather_atoms_mask
INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: mask
CALL lmp%gather_atoms('mask', 1_c_int, mask)
f_lammps_gather_mask = mask(i)
END FUNCTION f_lammps_gather_mask
f_lammps_gather_atoms_mask = mask(i)
END FUNCTION f_lammps_gather_atoms_mask
FUNCTION f_lammps_gather_position (i) BIND(C)
FUNCTION f_lammps_gather_atoms_position (i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: f_lammps_gather_position
REAL(c_double) :: f_lammps_gather_atoms_position
REAL(c_double), DIMENSION(:), ALLOCATABLE :: positions
CALL lmp%gather_atoms('x', 3_c_int, positions)
f_lammps_gather_position = positions(i)
END FUNCTION f_lammps_gather_position
f_lammps_gather_atoms_position = positions(i)
END FUNCTION f_lammps_gather_atoms_position
FUNCTION f_lammps_gather_concat_mask (i) BIND(C)
FUNCTION f_lammps_gather_atoms_concat_mask (i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
INTEGER(c_int) :: f_lammps_gather_concat_mask
INTEGER(c_int) :: f_lammps_gather_atoms_concat_mask
INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: mask, tag
INTEGER :: j
@ -73,20 +73,20 @@ FUNCTION f_lammps_gather_concat_mask (i) BIND(C)
CALL lmp%gather_atoms_concat('id', 1_c_int, tag)
DO j = 1, SIZE(tag)
IF ( tag(j) == i ) THEN
f_lammps_gather_concat_mask = mask(j)
f_lammps_gather_atoms_concat_mask = mask(j)
RETURN
END IF
END DO
f_lammps_gather_concat_mask = -1
END FUNCTION f_lammps_gather_concat_mask
f_lammps_gather_atoms_concat_mask = -1
END FUNCTION f_lammps_gather_atoms_concat_mask
FUNCTION f_lammps_gather_concat_position (xyz, id) BIND(C)
FUNCTION f_lammps_gather_atoms_concat_position (xyz, id) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: id, xyz
REAL(c_double) :: f_lammps_gather_concat_position
REAL(c_double) :: f_lammps_gather_atoms_concat_position
REAL(c_double), DIMENSION(:), ALLOCATABLE :: positions
INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: tag
INTEGER :: j
@ -95,18 +95,18 @@ FUNCTION f_lammps_gather_concat_position (xyz, id) BIND(C)
CALL lmp%gather_atoms_concat('id', 1_c_int, tag)
DO j = 1, SIZE(tag)
IF ( tag(j) == id ) THEN
f_lammps_gather_concat_position = positions((j-1)*3 + xyz)
f_lammps_gather_atoms_concat_position = positions((j-1)*3 + xyz)
END IF
END DO
END FUNCTION f_lammps_gather_concat_position
END FUNCTION f_lammps_gather_atoms_concat_position
FUNCTION f_lammps_gather_subset_mask (i) BIND(C)
FUNCTION f_lammps_gather_atoms_subset_mask (i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
INTEGER(c_int) :: f_lammps_gather_subset_mask
INTEGER(c_int) :: f_lammps_gather_atoms_subset_mask
INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: mask
INTEGER :: j
INTEGER(c_int), DIMENSION(*), PARAMETER :: tag = [3,2]
@ -114,20 +114,20 @@ FUNCTION f_lammps_gather_subset_mask (i) BIND(C)
CALL lmp%gather_atoms_subset('mask', 1_c_int, tag, mask)
DO j = 1, SIZE(tag)
IF ( tag(j) == i ) THEN
f_lammps_gather_subset_mask = mask(j)
f_lammps_gather_atoms_subset_mask = mask(j)
RETURN
END IF
END DO
f_lammps_gather_subset_mask = -1
END FUNCTION f_lammps_gather_subset_mask
f_lammps_gather_atoms_subset_mask = -1
END FUNCTION f_lammps_gather_atoms_subset_mask
FUNCTION f_lammps_gather_subset_position (xyz,id) BIND(C)
FUNCTION f_lammps_gather_atoms_subset_position (xyz,id) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: id, xyz
REAL(c_double) :: f_lammps_gather_subset_position
REAL(c_double) :: f_lammps_gather_atoms_subset_position
REAL(c_double), DIMENSION(:), ALLOCATABLE :: positions
INTEGER(c_int), DIMENSION(*), PARAMETER :: tag = [3,2]
INTEGER :: j
@ -135,9 +135,68 @@ FUNCTION f_lammps_gather_subset_position (xyz,id) BIND(C)
CALL lmp%gather_atoms_subset('x', 3_c_int, tag, positions)
DO j = 1, SIZE(tag)
IF ( tag(j) == id ) THEN
f_lammps_gather_subset_position = positions((j-1)*3 + xyz)
f_lammps_gather_atoms_subset_position = positions((j-1)*3 + xyz)
RETURN
END IF
END DO
f_lammps_gather_subset_position = -1.0D0
END FUNCTION f_lammps_gather_subset_position
f_lammps_gather_atoms_subset_position = -1.0D0
END FUNCTION f_lammps_gather_atoms_subset_position
SUBROUTINE f_lammps_scatter_atoms_masks() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: masks
INTEGER(c_int) :: swap
CALL lmp%gather_atoms('mask', 1_c_int, masks)
! swap masks of atoms 1 and 3
swap=masks(1)
masks(1) = masks(3)
masks(3) = swap
CALL lmp%scatter_atoms('mask', masks) ! push the swap back to LAMMPS
END SUBROUTINE f_lammps_scatter_atoms_masks
SUBROUTINE f_lammps_scatter_atoms_positions() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: tags
REAL(c_double), DIMENSION(:), ALLOCATABLE, TARGET :: xvec
REAL(c_double), DIMENSION(:,:), POINTER :: x
REAL(c_double) :: swap(3)
CALL lmp%gather_atoms('id',1_c_int,tags)
CALL lmp%gather_atoms('x',3_c_int,xvec)
x(1:3,1:SIZE(xvec)/3) => xvec
! swap positions of atoms 1 and 3
swap=x(:,1)
x(:,1) = x(:,3)
x(:,3) = swap
CALL lmp%scatter_atoms('x', xvec) ! push the swap back to LAMMPS
END SUBROUTINE f_lammps_scatter_atoms_positions
SUBROUTINE f_lammps_scatter_atoms_subset_mask() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: all_masks
INTEGER(c_int), DIMENSION(*), PARAMETER :: tags = [3,1]
INTEGER(c_int), DIMENSION(2) :: masks
INTEGER(c_int) :: swap
CALL lmp%gather_atoms('mask', 1_c_int, all_masks)
! swap masks of atoms 1 and 3 in the new array (because 'tags' is reversed)
masks(1) = all_masks(1)
masks(2) = all_masks(3)
CALL lmp%scatter_atoms_subset('mask', tags, masks) ! push the swap to LAMMPS
END SUBROUTINE f_lammps_scatter_atoms_subset_mask

251
unittest/fortran/wrap_gather_scatter.cpp
View File

@ -15,126 +15,179 @@ extern "C" {
void *f_lammps_with_args();
void f_lammps_close();
void f_lammps_setup_gather_scatter();
int f_lammps_gather_mask(int);
double f_lammps_gather_position(int);
int f_lammps_gather_concat_mask(int);
double f_lammps_gather_concat_position(int,int);
int f_lammps_gather_subset_mask(int);
double f_lammps_gather_subset_position(int,int);
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);
int f_lammps_gather_atoms_subset_mask(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_masks)
TEST_F(LAMMPS_gather_scatter, gather_atoms_masks)
{
f_lammps_setup_gather_scatter();
EXPECT_EQ(f_lammps_gather_mask(1), 1);
EXPECT_EQ(f_lammps_gather_mask(2), 1);
EXPECT_EQ(f_lammps_gather_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_mask(1), 3);
EXPECT_EQ(f_lammps_gather_mask(2), 5);
EXPECT_EQ(f_lammps_gather_mask(3), 9);
lammps_command(lmp, "group other id 1");
EXPECT_EQ(f_lammps_gather_mask(1), 7);
EXPECT_EQ(f_lammps_gather_mask(2), 5);
EXPECT_EQ(f_lammps_gather_mask(3), 9);
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_positions)
TEST_F(LAMMPS_gather_scatter, gather_atoms_positions)
{
f_lammps_setup_gather_scatter();
EXPECT_EQ(f_lammps_gather_position(1), 1.0);
EXPECT_EQ(f_lammps_gather_position(2), 1.0);
EXPECT_EQ(f_lammps_gather_position(3), 1.5);
EXPECT_EQ(f_lammps_gather_position(4), 0.2);
EXPECT_EQ(f_lammps_gather_position(5), 0.1);
EXPECT_EQ(f_lammps_gather_position(6), 0.1);
EXPECT_EQ(f_lammps_gather_position(7), 0.5);
EXPECT_EQ(f_lammps_gather_position(8), 0.5);
EXPECT_EQ(f_lammps_gather_position(9), 0.5);
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_masks_concat)
TEST_F(LAMMPS_gather_scatter, gather_atoms_concat_masks)
{
f_lammps_setup_gather_scatter();
EXPECT_EQ(f_lammps_gather_concat_mask(1), 1);
EXPECT_EQ(f_lammps_gather_concat_mask(2), 1);
EXPECT_EQ(f_lammps_gather_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_concat_mask(1), 3);
EXPECT_EQ(f_lammps_gather_concat_mask(2), 5);
EXPECT_EQ(f_lammps_gather_concat_mask(3), 9);
lammps_command(lmp, "group other id 1");
EXPECT_EQ(f_lammps_gather_concat_mask(1), 7);
EXPECT_EQ(f_lammps_gather_concat_mask(2), 5);
EXPECT_EQ(f_lammps_gather_concat_mask(3), 9);
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_positions_concat)
TEST_F(LAMMPS_gather_scatter, gather_atoms_concat_positions)
{
f_lammps_setup_gather_scatter();
EXPECT_EQ(f_lammps_gather_concat_position(1,1), 1.0);
EXPECT_EQ(f_lammps_gather_concat_position(2,1), 1.0);
EXPECT_EQ(f_lammps_gather_concat_position(3,1), 1.5);
EXPECT_EQ(f_lammps_gather_concat_position(1,2), 0.2);
EXPECT_EQ(f_lammps_gather_concat_position(2,2), 0.1);
EXPECT_EQ(f_lammps_gather_concat_position(3,2), 0.1);
EXPECT_EQ(f_lammps_gather_concat_position(1,3), 0.5);
EXPECT_EQ(f_lammps_gather_concat_position(2,3), 0.5);
EXPECT_EQ(f_lammps_gather_concat_position(3,3), 0.5);
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_masks_subset)
TEST_F(LAMMPS_gather_scatter, gather_atoms_subset_masks)
{
f_lammps_setup_gather_scatter();
EXPECT_EQ(f_lammps_gather_subset_mask(2), 1);
EXPECT_EQ(f_lammps_gather_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_EQ(f_lammps_gather_subset_mask(2), 5);
EXPECT_EQ(f_lammps_gather_subset_mask(3), 9);
lammps_command(lmp, "group other id 3");
EXPECT_EQ(f_lammps_gather_subset_mask(2), 5);
EXPECT_EQ(f_lammps_gather_subset_mask(3), 13);
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_positions_subset)
TEST_F(LAMMPS_gather_scatter, gather_atoms_subset_positions)
{
f_lammps_setup_gather_scatter();
// EXPECT_EQ(f_lammps_gather_subset_position(1,1), 1.0);
// EXPECT_EQ(f_lammps_gather_subset_position(2,1), 1.0);
// EXPECT_EQ(f_lammps_gather_subset_position(3,1), 1.5);
EXPECT_EQ(f_lammps_gather_subset_position(1,2), 0.2);
EXPECT_EQ(f_lammps_gather_subset_position(2,2), 0.1);
EXPECT_EQ(f_lammps_gather_subset_position(3,2), 0.1);
EXPECT_EQ(f_lammps_gather_subset_position(1,3), 0.5);
EXPECT_EQ(f_lammps_gather_subset_position(2,3), 0.5);
EXPECT_EQ(f_lammps_gather_subset_position(3,3), 0.5);
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)
{
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)
{
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)
{
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);
};