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119 lines
3.7 KiB
119 lines
3.7 KiB
module box
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!This module contains information on the properties of the current box.
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use parameters
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use functions
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implicit none
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real(kind=dp) :: box_bd(6) !Global box boundaries
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character(len=3) :: box_bc !Box boundary conditions (periodic or shrinkwrapped)
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logical :: bound_called
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!The subbox variables contain values for each subbox, being the boxes read in through some
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!command. Currently only mode_merge will require sub_boxes, for mode_create it will always
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!allocate to only 1 sub_box
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integer :: sub_box_num = 0
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real(kind=dp), allocatable :: sub_box_ori(:,:,:)!Orientations for each of the subboxes
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real(kind=dp), allocatable :: sub_box_bd(:,:)!Boundaries for each of the sub_boxes
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!Below are some simulation parameters which may be adjusted if reading in restart files
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integer :: timestep=0
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real(kind=dp) :: total_time=0.0_dp
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public
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contains
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subroutine box_init
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!Initialize some box functions
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box_bd(:) = 0.0_dp
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box_bc = 'ppp'
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bound_called=.false.
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end subroutine box_init
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subroutine alloc_sub_box(n)
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!Allocate the sub_box variables
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integer, intent(in) :: n
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integer :: i
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allocate(sub_box_ori(3,3,n), sub_box_bd(6,n))
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do i = 1, n
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sub_box_ori(:,:,i) = identity_mat(3)
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sub_box_bd(:,i) = 0.0_dp
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end do
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end subroutine alloc_sub_box
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subroutine grow_sub_box(n)
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!Grows sub box arrays, this is only called when a new file is read in
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integer, intent(in) :: n
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integer, allocatable :: temp_array_bd(:,:,:), temp_file(:)
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real(kind=dp), allocatable :: temp_ori(:,:,:), temp_bd(:,:)
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!Allocate temporary arrays
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allocate(temp_ori(3,3,sub_box_num+n),temp_bd(6,sub_box_num+n), &
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temp_array_bd(2,2,sub_box_num+n), temp_file(sub_box_num+n))
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!Move allocation for all sub_box_arrays
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temp_ori(:,:,1:sub_box_num) = sub_box_ori
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temp_ori(:,:,sub_box_num+1:) = 0.0_dp
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call move_alloc(temp_ori, sub_box_ori)
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temp_bd(:, 1:sub_box_num) = sub_box_bd
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temp_bd(:, sub_box_num+1:) = 0.0_dp
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call move_alloc(temp_bd, sub_box_bd)
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return
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end subroutine grow_sub_box
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subroutine grow_box(temp_box_bd)
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!This function takes in a temporary box boundary and adjusts the overall box boundaries
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!to include it
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real(kind=dp), dimension(6), intent(in) :: temp_box_bd
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integer :: i
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if(all(abs(box_bd) < lim_zero)) then
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box_bd = temp_box_bd
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else
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do i = 1, 3
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if(temp_box_bd(2*i-1) < box_bd(2*i-1)) box_bd(2*i-1) = temp_box_bd(2*i-1)
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if(temp_box_bd(2*i) > box_bd(2*i)) box_bd(2*i) = temp_box_bd(2*i)
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end do
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end if
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return
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end subroutine grow_box
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subroutine in_sub_box(r, which_sub_box)
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!This returns which sub_box a point is in. It returns the first sub_box with boundaries which
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!contain the point.
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real(kind=dp), dimension(3), intent(in) :: r
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integer, intent(out) :: which_sub_box
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integer :: i
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do i = 1, sub_box_num
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if( in_block_bd(r, sub_box_bd(:,i))) then
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which_sub_box = i
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exit
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end if
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end do
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return
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end subroutine in_sub_box
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subroutine reset_box
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!This subroutine just resets the box boundary and position
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box_bc = "ppp"
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box_bd(:) = 0
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end subroutine reset_box
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pure function box_volume()
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real(kind = dp) :: box_volume
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box_volume = (box_bd(2) - box_bd(1)) * (box_bd(4) - box_bd(3))*(box_bd(6) - box_bd(5))
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return
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end function
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end module box
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