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Updates to box variables adding new sub_box variables and propagating changes through all of the modes

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Alex 2019-12-07 13:38:52 -05:00
parent d624e6ed5d
commit fb2abc60d1
5 changed files with 59 additions and 15 deletions
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35
src/box.f90
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@ -10,8 +10,9 @@ module box
!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
real(kind=dp), allocatable :: sub_box_ori(:,:,:)
real(kind=dp), allocatable :: sub_box_bd(:,:)
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
public
contains
@ -26,10 +27,36 @@ module box
integer, intent(in) :: n
sub_box_num = n
allocate(sub_box_ori(3,3,n), sub_box_bd(6,n))
allocate(sub_box_ori(3,3,n), sub_box_bd(6,n), sub_box_array_bd(2,2,n))
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:) = 0.0_dp
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