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FUNCTION f_lammps_with_args() BIND(C)
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)
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_setup_extract_fix() BIND(C)
USE LIBLAMMPS
USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input, more_input
IMPLICIT NONE
CALL lmp%commands_list(big_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(more_input)
CALL lmp%commands_list(pair_input)
CALL lmp%command("fix state all store/state 0 z") ! per-atom vector
CALL lmp%command("fix move all move linear 0 0 0") ! for per-atom array
CALL lmp%command("fix recenter all recenter 1 1 1") ! global scalar, vector
CALL lmp%command("variable natoms equal count(all)")
CALL lmp%command("variable ts equal step")
CALL lmp%command("fix vec all vector 1 v_natoms v_ts") ! global array
CALL lmp%command("run 1") ! must be 1, otherwise move/recenter won't happen
END SUBROUTINE f_lammps_setup_extract_fix
FUNCTION f_lammps_extract_fix_global_scalar() BIND(C) RESULT(scalar)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL(c_double) :: scalar
scalar = lmp%extract_fix("recenter", lmp%style%global, lmp%type%scalar)
END FUNCTION f_lammps_extract_fix_global_scalar
FUNCTION f_lammps_extract_fix_global_vector(i) BIND(C) RESULT(element)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: element
element = lmp%extract_fix("recenter", lmp%style%global, lmp%type%vector, i)
END FUNCTION f_lammps_extract_fix_global_vector
FUNCTION f_lammps_extract_fix_global_array(i,j) BIND(C) RESULT(element)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i, j
REAL(c_double) :: element
element = lmp%extract_fix("vec", lmp%style%global, lmp%type%array, i, j)
END FUNCTION f_lammps_extract_fix_global_array
FUNCTION f_lammps_extract_fix_peratom_vector(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: f_lammps_extract_fix_peratom_vector
REAL(c_double), DIMENSION(:), POINTER :: vector
vector = lmp%extract_fix("state", lmp%style%atom, lmp%type%vector, -1, -1)
f_lammps_extract_fix_peratom_vector = vector(i)
END FUNCTION f_lammps_extract_fix_peratom_vector
FUNCTION f_lammps_extract_fix_peratom_array(i,j) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i, j
REAL(c_double) :: f_lammps_extract_fix_peratom_array
REAL(c_double), DIMENSION(:,:), POINTER :: array
array = lmp%extract_fix("move", lmp%style%atom, lmp%type%array, -1, -1)
f_lammps_extract_fix_peratom_array = array(i,j)
END FUNCTION f_lammps_extract_fix_peratom_array
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