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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
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