203 lines
6.3 KiB
Fortran
203 lines
6.3 KiB
Fortran
FUNCTION f_lammps_with_args() BIND(C)
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USE ISO_C_BINDING, ONLY: c_ptr
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USE LIBLAMMPS
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USE keepstuff, ONLY: lmp
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IMPLICIT NONE
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TYPE(c_ptr) :: f_lammps_with_args
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CHARACTER(len=12), DIMENSION(12), PARAMETER :: args = &
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[ CHARACTER(len=12) :: 'liblammps', '-log', 'none', &
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'-echo','screen','-nocite','-var','zpos','1.5','-var','x','2']
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lmp = lammps(args)
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f_lammps_with_args = lmp%handle
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END FUNCTION f_lammps_with_args
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SUBROUTINE f_lammps_close() BIND(C)
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USE ISO_C_BINDING, ONLY: c_null_ptr
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USE liblammps
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USE keepstuff, ONLY: lmp
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IMPLICIT NONE
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CALL lmp%close()
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lmp%handle = c_null_ptr
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END SUBROUTINE f_lammps_close
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SUBROUTINE f_lammps_setup_gather_scatter() BIND(C)
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp, big_input, cont_input, more_input
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IMPLICIT NONE
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CALL lmp%command('atom_modify map array')
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CALL lmp%commands_list(big_input)
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CALL lmp%commands_list(cont_input)
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CALL lmp%commands_list(more_input)
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END SUBROUTINE f_lammps_setup_gather_scatter
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FUNCTION f_lammps_gather_atoms_mask(i) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: i
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INTEGER(c_int) :: f_lammps_gather_atoms_mask
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INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: mask
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CALL lmp%gather_atoms('mask', 1_c_int, mask)
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f_lammps_gather_atoms_mask = mask(i)
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END FUNCTION f_lammps_gather_atoms_mask
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FUNCTION f_lammps_gather_atoms_position(i) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: i
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REAL(c_double) :: f_lammps_gather_atoms_position
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REAL(c_double), DIMENSION(:), ALLOCATABLE :: positions
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CALL lmp%gather_atoms('x', 3_c_int, positions)
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f_lammps_gather_atoms_position = positions(i)
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END FUNCTION f_lammps_gather_atoms_position
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FUNCTION f_lammps_gather_atoms_concat_mask(i) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: i
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INTEGER(c_int) :: f_lammps_gather_atoms_concat_mask
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INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: mask, tag
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INTEGER :: j
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CALL lmp%gather_atoms_concat('mask', 1_c_int, mask)
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CALL lmp%gather_atoms_concat('id', 1_c_int, tag)
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DO j = 1, SIZE(tag)
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IF (tag(j) == i) THEN
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f_lammps_gather_atoms_concat_mask = mask(j)
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RETURN
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END IF
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END DO
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f_lammps_gather_atoms_concat_mask = -1
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END FUNCTION f_lammps_gather_atoms_concat_mask
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FUNCTION f_lammps_gather_atoms_concat_position(xyz, id) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: id, xyz
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REAL(c_double) :: f_lammps_gather_atoms_concat_position
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REAL(c_double), DIMENSION(:), ALLOCATABLE :: positions
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INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: tag
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INTEGER :: j
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CALL lmp%gather_atoms_concat('x', 3_c_int, positions)
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CALL lmp%gather_atoms_concat('id', 1_c_int, tag)
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DO j = 1, SIZE(tag)
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IF (tag(j) == id) THEN
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f_lammps_gather_atoms_concat_position = positions((j-1)*3 + xyz)
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END IF
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END DO
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END FUNCTION f_lammps_gather_atoms_concat_position
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FUNCTION f_lammps_gather_atoms_subset_mask(i) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: i
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INTEGER(c_int) :: f_lammps_gather_atoms_subset_mask
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INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: mask
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INTEGER :: j
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INTEGER(c_int), DIMENSION(*), PARAMETER :: tag = [3,2]
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CALL lmp%gather_atoms_subset('mask', 1_c_int, tag, mask)
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DO j = 1, SIZE(tag)
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IF (tag(j) == i) THEN
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f_lammps_gather_atoms_subset_mask = mask(j)
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RETURN
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END IF
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END DO
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f_lammps_gather_atoms_subset_mask = -1
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END FUNCTION f_lammps_gather_atoms_subset_mask
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FUNCTION f_lammps_gather_atoms_subset_position(xyz,id) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: id, xyz
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REAL(c_double) :: f_lammps_gather_atoms_subset_position
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REAL(c_double), DIMENSION(:), ALLOCATABLE :: positions
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INTEGER(c_int), DIMENSION(*), PARAMETER :: tag = [3,2]
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INTEGER :: j
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CALL lmp%gather_atoms_subset('x', 3_c_int, tag, positions)
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DO j = 1, SIZE(tag)
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IF (tag(j) == id) THEN
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f_lammps_gather_atoms_subset_position = positions((j-1)*3 + xyz)
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RETURN
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END IF
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END DO
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f_lammps_gather_atoms_subset_position = -1.0D0
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END FUNCTION f_lammps_gather_atoms_subset_position
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SUBROUTINE f_lammps_scatter_atoms_masks() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: masks
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INTEGER(c_int) :: swap
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CALL lmp%gather_atoms('mask', 1_c_int, masks)
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! swap masks of atoms 1 and 3
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swap=masks(1)
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masks(1) = masks(3)
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masks(3) = swap
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CALL lmp%scatter_atoms('mask', masks) ! push the swap back to LAMMPS
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END SUBROUTINE f_lammps_scatter_atoms_masks
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SUBROUTINE f_lammps_scatter_atoms_positions() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: tags
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REAL(c_double), DIMENSION(:), ALLOCATABLE, TARGET :: xvec
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REAL(c_double), DIMENSION(:,:), POINTER :: x
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REAL(c_double) :: swap(3)
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CALL lmp%gather_atoms('id',1_c_int,tags)
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CALL lmp%gather_atoms('x',3_c_int,xvec)
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x(1:3,1:SIZE(xvec)/3) => xvec
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! swap positions of atoms 1 and 3
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swap=x(:,1)
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x(:,1) = x(:,3)
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x(:,3) = swap
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CALL lmp%scatter_atoms('x', xvec) ! push the swap back to LAMMPS
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END SUBROUTINE f_lammps_scatter_atoms_positions
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SUBROUTINE f_lammps_scatter_atoms_subset_mask() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: all_masks
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INTEGER(c_int), DIMENSION(*), PARAMETER :: tags = [3,1]
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INTEGER(c_int), DIMENSION(2) :: masks
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INTEGER(c_int) :: swap
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CALL lmp%gather_atoms('mask', 1_c_int, all_masks)
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! swap masks of atoms 1 and 3 in the new array (because 'tags' is reversed)
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masks(1) = all_masks(1)
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masks(2) = all_masks(3)
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CALL lmp%scatter_atoms_subset('mask', tags, masks) ! push the swap to LAMMPS
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END SUBROUTINE f_lammps_scatter_atoms_subset_mask
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