124 lines
3.9 KiB
Fortran
124 lines
3.9 KiB
Fortran
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 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, 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 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_extract_atom() BIND(C)
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input
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IMPLICIT NONE
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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(pair_input)
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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 keepstuff, 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 => NULL()
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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 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_extract_atom_tag_int
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INTEGER(c_int), DIMENSION(:), POINTER :: tag => NULL()
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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 keepstuff, 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 => NULL()
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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 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_extract_atom_type
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INTEGER(c_int), DIMENSION(:), POINTER :: atype => NULL()
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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 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_extract_atom_mask
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INTEGER(c_int), DIMENSION(:), POINTER :: mask => NULL()
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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 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), DIMENSION(3) :: x
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REAL(c_double), DIMENSION(:,:), POINTER :: xptr => NULL()
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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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SUBROUTINE f_lammps_extract_atom_v(i, v) 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 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), DIMENSION(3) :: v
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REAL(c_double), DIMENSION(:,:), POINTER :: vptr => NULL()
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vptr = lmp%extract_atom('v')
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v = vptr(:,i)
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END SUBROUTINE f_lammps_extract_atom_v
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