Alex Selimov
4 years ago
parent
d2aeb5a7f6
commit
b684e0754b
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module mode_da
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!This mode is used to calculate the dislocation analysis algorithm for both CG and atomistic regions
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use parameters
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use io
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use elements
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use neighbors
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implicit none
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integer, allocatable :: is_slipped(:,:,:)
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private :: write_xyz
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public
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contains
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subroutine da(arg_pos)
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!This is the main calling subroutine for the dislocation analysis code
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integer, intent(out) :: arg_pos
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real(kind=dp), dimension(6) :: temp_box_bd
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integer :: ppos
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character(len=100) :: outfile
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!Now call the dislocation analysis code for the coarse-grained elements
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call parse_command(arg_pos)
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call read_in(1, (/0.0_dp,0.0_dp,0.0_dp/), temp_box_bd)
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!Now allocate the necessary variables
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if(allocated(is_slipped)) deallocate(is_slipped)
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allocate(is_slipped(max_basisnum, max_ng_node, ele_num))
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call cga_da
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!Now create the output file num and write out to xyz format
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ppos = scan(trim(infiles(1)),".", BACK= .true.)
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if ( ppos > 0 ) then
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outfile = 'da_'//infiles(1)(1:ppos)//'xyz'
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else
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outfile = 'da_'//infiles(1)//'.xyz'
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end if
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call write_da_xyz(outfile)
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return
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end subroutine da
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subroutine parse_command(arg_pos)
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!This subroutine parses the arguments for mode command
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integer, intent(out) :: arg_pos
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integer :: i, arglen
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character(len = 100) :: textholder
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logical :: file_exists
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!Read the input file
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call get_command_argument(2,textholder, arglen)
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if (arglen == 0) stop "Missing file for dislocation analysis"
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call get_in_file(textholder)
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arg_pos = 3
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return
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end subroutine parse_command
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subroutine cga_da
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integer :: i, j, k, l, ibasis, nei
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integer :: face_types(ele_num*6), face_ele(6*ele_num)
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real(kind = dp) :: face_centroids(3, ele_num*6), r(3), rc, vnode(3, max_basisnum, 4), vnorm(max_basisnum, 4)
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!Initialize variables
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l = 0
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!First calculate all of the face centroids
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do i = 1, ele_num
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do j = 1, 6
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r(:) = 0.0_dp
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do k = 1, 4
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do ibasis = 1, basisnum(lat_ele(i))
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r = r + r_node(:, ibasis, cubic_faces(k,j), i)
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end do
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end do
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r = r/(basisnum(lat_ele(i))*4)
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!add the face centroids, the type, and map the elements faces to the face arrays
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l = l + 1
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face_centroids(:, l) = r
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face_types(l) = j
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face_ele(l) = i
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end do
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end do
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!Now calculate the nearest faces
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rc = max_esize*maxval(lapa)
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call calc_NN(l, face_centroids(:,1:l), rc)
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!Now loop overall the faces and make sure the nearest neighbor is the opposite type. If it isn't than we dscard it
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is_slipped = 0
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do i = 1, l
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nei = nn(i)
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!Skip if it's 0
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if (nei == 0) cycle
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!Check the face types, the way that the faces are laid out in the cubic_faces array face 1's opposite is 6 and
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! face 2's opposite is 5 and etc
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vnode = 0
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if(face_types(i) == (7-face_types(nei))) then
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vnorm = 0
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do j = 1, 4
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do ibasis = 1, basisnum(lat_ele(face_ele(i)))
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!Compute the vectors between all nodes at the face.
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vnode(:,ibasis,j) = r_node(:,ibasis, cubic_faces(j,face_types(i)), face_ele(i)) - &
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r_node(:,ibasis, cubic_faces(j,face_types(nei)), face_ele(nei))
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end do
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end do
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do j = 1, 3
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vnode(j,1:basisnum(lat_ele(face_ele(i))),:) = vnode(j,1:basisnum(lat_ele(face_ele(i))),:) - &
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minval(vnode(j,1:basisnum(lat_ele(face_ele(i))),:))
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end do
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do j = 1, 4
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do ibasis = 1, basisnum(lat_ele(face_ele(i)))
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vnorm = norm2(vnode(:, ibasis, j))
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end do
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end do
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!Now calculate the difference between the largest norm and the smallest norm, if it's larger than 0.5 then mark it
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!as slipped. This value probably can be converted to a variable value that depends on the current lattice parameter
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!I think 0.5 works ok though.
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if (any(vnorm > 0.5_dp)) then
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do j = 1, 4
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is_slipped(:, cubic_faces(j,face_types(i)), face_ele(i)) = 1
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end do
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end if
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end if
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end do
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end subroutine cga_da
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subroutine write_da_xyz(outfile)
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!This subroutine write the element positions to a .xyz file and marks whether they are slipped or not
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character(len=*), intent(in) :: outfile
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integer :: i, ibasis, inod, outn
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open(unit=11, file=outfile, action='write', status='replace', position='rewind')
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!Write number of node_atoms
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write(11, '(i16)') node_atoms
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!Write comment
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write(11, '(a)') "is_slipped x y z"
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!Write nodal positions
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outn = 0
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do i = 1, ele_num
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do inod = 1, ng_node(lat_ele(i))
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do ibasis = 1, basisnum(lat_ele(i))
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write(11, '(1i16, 3f23.15)') is_slipped(ibasis,inod,i), r_node(:,ibasis,inod,i)
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outn = outn + 1
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end do
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end do
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end do
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if(outn /= node_atoms) then
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print *, "outn", outn, " doesn't equal node_atoms ", node_atoms
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end if
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close(11)
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end subroutine write_da_xyz
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end module
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