128 lines
3.6 KiB
Fortran
128 lines
3.6 KiB
Fortran
FUNCTION f_lammps_with_args() BIND(C, name="f_lammps_with_args")
|
|
USE ISO_C_BINDING, ONLY: c_ptr
|
|
USE liblammps
|
|
USE keepstuff, 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 keepstuff, ONLY: lmp
|
|
IMPLICIT NONE
|
|
|
|
CALL lmp%close()
|
|
lmp%handle = c_null_ptr
|
|
END SUBROUTINE f_lammps_close
|
|
|
|
SUBROUTINE f_lammps_box_setup() BIND(C)
|
|
USE liblammps
|
|
USE keepstuff, ONLY : lmp, demo_input
|
|
IMPLICIT NONE
|
|
|
|
CALL lmp%commands_list(demo_input)
|
|
END SUBROUTINE f_lammps_box_setup
|
|
|
|
SUBROUTINE f_lammps_delete_everything() BIND(C)
|
|
USE liblammps
|
|
USE keepstuff, ONLY : lmp
|
|
IMPLICIT NONE
|
|
|
|
CALL lmp%command("delete_atoms group all");
|
|
END SUBROUTINE f_lammps_delete_everything
|
|
|
|
FUNCTION f_lammps_extract_box_xlo() BIND(C)
|
|
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
|
|
USE liblammps
|
|
USE keepstuff, ONLY : lmp
|
|
IMPLICIT NONE
|
|
REAL(c_double) :: f_lammps_extract_box_xlo
|
|
REAL(c_double) :: boxdim(3)
|
|
|
|
CALL lmp%extract_box(boxlo=boxdim)
|
|
f_lammps_extract_box_xlo = boxdim(1)
|
|
END FUNCTION f_lammps_extract_box_xlo
|
|
|
|
FUNCTION f_lammps_extract_box_xhi() BIND(C)
|
|
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
|
|
USE liblammps
|
|
USE keepstuff, ONLY : lmp
|
|
IMPLICIT NONE
|
|
REAL(c_double) :: f_lammps_extract_box_xhi
|
|
REAL(c_double) :: boxdim(3)
|
|
|
|
CALL lmp%extract_box(boxhi=boxdim)
|
|
f_lammps_extract_box_xhi = boxdim(1)
|
|
END FUNCTION f_lammps_extract_box_xhi
|
|
|
|
FUNCTION f_lammps_extract_box_ylo() BIND(C)
|
|
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
|
|
USE liblammps
|
|
USE keepstuff, ONLY : lmp
|
|
IMPLICIT NONE
|
|
REAL(c_double) :: f_lammps_extract_box_ylo
|
|
REAL(c_double) :: boxdim(3)
|
|
|
|
CALL lmp%extract_box(boxlo=boxdim)
|
|
f_lammps_extract_box_ylo = boxdim(2)
|
|
END FUNCTION f_lammps_extract_box_ylo
|
|
|
|
FUNCTION f_lammps_extract_box_yhi() BIND(C)
|
|
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
|
|
USE liblammps
|
|
USE keepstuff, ONLY : lmp
|
|
IMPLICIT NONE
|
|
REAL(c_double) :: f_lammps_extract_box_yhi
|
|
REAL(c_double) :: boxdim(3)
|
|
|
|
CALL lmp%extract_box(boxhi=boxdim)
|
|
f_lammps_extract_box_yhi = boxdim(2)
|
|
END FUNCTION f_lammps_extract_box_yhi
|
|
|
|
FUNCTION f_lammps_extract_box_zlo() BIND(C)
|
|
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
|
|
USE liblammps
|
|
USE keepstuff, ONLY : lmp
|
|
IMPLICIT NONE
|
|
REAL(c_double) :: f_lammps_extract_box_zlo
|
|
REAL(c_double) :: boxdim(3)
|
|
|
|
CALL lmp%extract_box(boxlo=boxdim)
|
|
f_lammps_extract_box_zlo = boxdim(2)
|
|
END FUNCTION f_lammps_extract_box_zlo
|
|
|
|
FUNCTION f_lammps_extract_box_zhi() BIND(C)
|
|
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
|
|
USE liblammps
|
|
USE keepstuff, ONLY : lmp
|
|
IMPLICIT NONE
|
|
REAL(c_double) :: f_lammps_extract_box_zhi
|
|
REAL(c_double) :: boxdim(3)
|
|
|
|
CALL lmp%extract_box(boxhi=boxdim)
|
|
f_lammps_extract_box_zhi = boxdim(2)
|
|
END FUNCTION f_lammps_extract_box_zhi
|
|
|
|
SUBROUTINE f_lammps_reset_box_2x() BIND(C)
|
|
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
|
|
USE liblammps
|
|
USE keepstuff, ONLY : lmp
|
|
IMPLICIT NONE
|
|
REAL(c_double) :: newlo(3), newhi(3), xy, yz, xz
|
|
|
|
xy = 0.0_c_double
|
|
yz = 0.0_c_double
|
|
xz = 0.0_c_double
|
|
newlo = [-1.0_c_double, -1.0_c_double, -1.0_c_double]
|
|
newhi = [3.0_c_double, 3.0_c_double, 3.0_c_double]
|
|
CALL lmp%reset_box(newlo, newhi, xy, yz, xz)
|
|
END SUBROUTINE f_lammps_reset_box_2x
|