131 lines
4.3 KiB
Fortran
131 lines
4.3 KiB
Fortran
MODULE keepatom
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USE liblammps
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TYPE(LAMMPS) :: lmp
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CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: demo_input = &
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[ CHARACTER(len=40) :: &
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'region box block 0 $x 0 3 0 4', &
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'create_box 1 box', &
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'create_atoms 1 single 1.0 1.0 ${zpos}' ]
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CHARACTER(LEN=40), DIMENSION(2), PARAMETER :: cont_input = &
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[ CHARACTER(len=40) :: &
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'create_atoms 1 single &', &
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' 0.2 0.1 0.1' ]
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CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: pair_input = &
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[ CHARACTER(LEN=40) :: &
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'pair_style lj/cut 2.5', &
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'pair_coeff 1 1 1.0 1.0', &
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'mass 1 2.0' ]
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END MODULE keepatom
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FUNCTION f_lammps_with_args() BIND(C, name="f_lammps_with_args")
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USE ISO_C_BINDING, ONLY: c_ptr
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USE liblammps
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USE keepatom, 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, name="f_lammps_close")
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USE ISO_C_BINDING, ONLY: c_null_ptr
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USE liblammps
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USE keepatom, 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_extract_atom () BIND(C)
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USE LIBLAMMPS
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USE keepatom, ONLY : lmp, demo_input, cont_input, pair_input
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IMPLICIT NONE
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CALL lmp%commands_list(demo_input)
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CALL lmp%commands_list(cont_input)
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CALL lmp%commands_list(pair_input)
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! CALL lmp%command('run 0')
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END SUBROUTINE f_lammps_setup_extract_atom
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FUNCTION f_lammps_extract_atom_mass () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
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USE LIBLAMMPS
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USE keepatom, ONLY : lmp
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IMPLICIT NONE
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REAL(C_double) :: f_lammps_extract_atom_mass
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REAL(C_double), DIMENSION(:), POINTER :: mass
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mass = lmp%extract_atom('mass')
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f_lammps_extract_atom_mass = mass(1)
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END FUNCTION f_lammps_extract_atom_mass
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FUNCTION f_lammps_extract_atom_tag_int (i) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepatom, 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_extract_atom_tag_int
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INTEGER(C_int), DIMENSION(:), POINTER :: tag
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tag = lmp%extract_atom('id')
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f_lammps_extract_atom_tag_int = tag(i)
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END FUNCTION f_lammps_extract_atom_tag_int
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FUNCTION f_lammps_extract_atom_tag_int64 (i) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int64_t
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USE LIBLAMMPS
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USE keepatom, ONLY : lmp
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IMPLICIT NONE
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INTEGER(C_int64_t), INTENT(IN), VALUE :: i
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INTEGER(C_int64_t) :: f_lammps_extract_atom_tag_int64
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INTEGER(C_int64_t), DIMENSION(:), POINTER :: tag
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tag = lmp%extract_atom('id')
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f_lammps_extract_atom_tag_int64 = tag(i)
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END FUNCTION f_lammps_extract_atom_tag_int64
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FUNCTION f_lammps_extract_atom_type(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 keepatom, 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_extract_atom_type
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INTEGER(C_int), DIMENSION(:), POINTER :: atype
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atype = lmp%extract_atom('type')
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f_lammps_extract_atom_type = atype(i)
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END FUNCTION f_lammps_extract_atom_type
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FUNCTION f_lammps_extract_atom_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 keepatom, 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_extract_atom_mask
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INTEGER(C_int), DIMENSION(:), POINTER :: mask
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mask = lmp%extract_atom('mask')
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f_lammps_extract_atom_mask = mask(i)
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END FUNCTION f_lammps_extract_atom_mask
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SUBROUTINE f_lammps_extract_atom_x (i, x) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepatom, 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), DIMENSION(3) :: x
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REAL(C_double), DIMENSION(:,:), POINTER :: xptr
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xptr = lmp%extract_atom('x')
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x = xptr(:,i)
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END SUBROUTINE f_lammps_extract_atom_x
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