module box !This module contains information on the properties of the current box. use parameters use functions implicit none real(kind=dp) :: box_bd(6) !Global box boundaries character(len=3) :: box_bc !Box boundary conditions (periodic or shrinkwrapped) logical :: bound_called !The subbox variables contain values for each subbox, being the boxes read in through some !command. Currently only mode_merge will require sub_boxes, for mode_create it will always !allocate to only 1 sub_box integer :: sub_box_num = 0 integer, allocatable :: sub_box_array_bd(:,:,:)!Boundaries in the atom and element arrays for each sub_box real(kind=dp), allocatable :: sub_box_ori(:,:,:)!Orientations for each of the subboxes real(kind=dp), allocatable :: sub_box_bd(:,:)!Boundaries for each of the sub_boxes !Below are some simulation parameters which may be adjusted if reading in restart files integer :: timestep=0 real(kind=dp) :: total_time=0.0_dp public contains subroutine box_init !Initialize some box functions box_bd(:) = 0.0_dp box_bc = 'ppp' bound_called=.false. end subroutine box_init subroutine alloc_sub_box(n) !Allocate the sub_box variables integer, intent(in) :: n integer :: i allocate(sub_box_ori(3,3,n), sub_box_bd(6,n), sub_box_array_bd(2,2,n)) do i = 1, n sub_box_ori(:,:,i) = identity_mat(3) sub_box_bd(:,i) = 0.0_dp sub_box_array_bd(:,:,i) = 1 end do end subroutine alloc_sub_box subroutine grow_sub_box(n) !Grows sub box arrays, this is only called when a new file is read in integer, intent(in) :: n integer, allocatable :: temp_array_bd(:,:,:), temp_file(:) real(kind=dp), allocatable :: temp_ori(:,:,:), temp_bd(:,:) !Allocate temporary arrays allocate(temp_ori(3,3,sub_box_num+n),temp_bd(6,sub_box_num+n), & temp_array_bd(2,2,sub_box_num+n), temp_file(sub_box_num+n)) !Move allocation for all sub_box_arrays temp_ori(:,:,1:sub_box_num) = sub_box_ori temp_ori(:,:,sub_box_num+1:) = 0.0_dp call move_alloc(temp_ori, sub_box_ori) temp_bd(:, 1:sub_box_num) = sub_box_bd temp_bd(:, sub_box_num+1:) = 0.0_dp call move_alloc(temp_bd, sub_box_bd) temp_array_bd(:,:,1:sub_box_num) = sub_box_array_bd temp_array_bd(:,:,sub_box_num+1:) = 1 call move_alloc(temp_array_bd, sub_box_array_bd) return end subroutine grow_sub_box subroutine grow_box(temp_box_bd) !This function takes in a temporary box boundary and adjusts the overall box boundaries !to include it real(kind=dp), dimension(6), intent(in) :: temp_box_bd integer :: i do i = 1, 3 if(temp_box_bd(2*i-1) < box_bd(2*i-1)) box_bd(2*i-1) = temp_box_bd(2*i-1) if(temp_box_bd(2*i) > box_bd(2*i)) box_bd(2*i) = temp_box_bd(2*i) end do return end subroutine grow_box subroutine in_sub_box(r, which_sub_box) !This returns which sub_box a point is in. It returns the first sub_box with boundaries which !contain the point. real(kind=dp), dimension(3), intent(in) :: r integer, intent(out) :: which_sub_box integer :: i do i = 1, sub_box_num if( in_block_bd(r, sub_box_bd(:,i))) then which_sub_box = i exit end if end do return end subroutine in_sub_box end module box