Improve dislocation analysis in coarse-grained regions and add character analysis

src/mode_da.f90

@@ -65,16 +65,38 @@ module mode_da
 
     subroutine cga_da
 
-        integer :: i, j, k, l, ibasis, nei
+        integer :: i, j, k, l, ibasis, nei, close_neighbors(2,4,6), far_neighbor(4,6), minindex, minindices(2), linevec(3)
 
-        integer :: face_types(ele_num*6), face_ele(6*ele_num)
+        integer :: face_types(ele_num*6), face_ele(6*ele_num), diff_pair(2,6)
         real(kind = dp) :: face_centroids(3, ele_num*6), r(3), rc, vnode(3, max_basisnum, 4), vnorm(max_basisnum, 4), &
-                           max_node_dist, ndiff, rmax(3), rmin(3), rnorm
+                           max_node_dist, ndiff, rmax(3), rmin(3), rnorm, v1(3), v2(3), v1norm, v2norm, theta1, theta2, &
+                            diff_mag(6)
+        logical :: is_edge
 
         !Initialize variables
         l = 0
         max_node_dist = 0
 
+        !Now save the close and far neighbors of the nodes. This is done to attempt to figure out the character of the dislocation
+        !by comparing how the burgers vector is distributed over the face.
+        do j = 1, 6
+            close_neighbors(1, 1, j) = cubic_faces(4, j)
+            close_neighbors(2, 1, j) = cubic_faces(2, j)
+            far_neighbor(1,j) = cubic_faces(3,j)
+
+            close_neighbors(1, 2, j) = cubic_faces(1, j)
+            close_neighbors(2, 2, j) = cubic_faces(3, j)
+            far_neighbor(2,j) = cubic_faces(4,j)
+
+            close_neighbors(1, 3, j) = cubic_faces(2, j)
+            close_neighbors(2, 3, j) = cubic_faces(4, j)
+            far_neighbor(3,j) = cubic_faces(1,j)
+
+            close_neighbors(1, 4, j) = cubic_faces(3, j)
+            close_neighbors(2, 4, j) = cubic_faces(1, j)
+            far_neighbor(4,j) = cubic_faces(2,j)
+        end do
+
         !First calculate all of the face centroids
         do i = 1, ele_num
             do j = 1, 6
@@ -143,13 +165,42 @@ module mode_da
                 !Now calculate the difference between the largest norm and the smallest norm, if it's larger than 0.5 then mark it
                 !as slipped. This value probably can be converted to a variable value that depends on the current lattice parameter
                 !I think 0.5 works ok though.
-                if (any(vnorm > 0.5_dp)) then 
+                if (any(vnorm > 1_dp)) then 
                     print *, "Element number ", face_ele(i), " is dislocated along face ", face_types(i), &
                              " with neighbor ", face_ele(nei), " with max displacement of ", maxval(vnorm) 
+
+                    l=0
                     do j = 1, 4
                         is_slipped(:, cubic_faces(j,face_types(i)), face_ele(i)) = 1
-                        print *, j, vnode(:,1,j)
+
+                        !This portion of the code is used to determine what the character of the dislocation most likely is
+                        !effectively how this works is we look for the two nodes with the most similar burgers vector.
+                        !The vector between these two nodes is close to the line direction and as a result we can probably estimate
+                        !if it's close to edge, screw, or if it's pretty fairly mixed.
+                        do k = j+1, 4
+                            l=l+1
+                            diff_mag(l) = norm2(vnode(:, 1, j)-vnode(:,1,k))
+                            diff_pair(1,l)=cubic_faces(j, face_types(i))
+                            diff_pair(2,l)=cubic_faces(k, face_types(i))
+                        end do
                     end do
+                    minindex = minloc(diff_mag,1)
+                    !Now figure out if the min differnce between nodes is associated with a 112 direction    
+                    is_edge = .false.
+                    
+                    do j = 1,6
+                        if((diff_pair(1,minindex) == oneonetwopairs(1,j)).and.(diff_pair(2,minindex)==oneonetwopairs(2,j))) then
+                            is_edge=.true.
+                        else if((diff_pair(2,minindex)==oneonetwopairs(1,j)).and.(diff_pair(1,minindex)==oneonetwopairs(2,j)))then
+                            is_edge=.true.
+                        end if
+                    end do
+
+                    if(is_edge) then 
+                        print *, 'Dislocation has primarily edge character'
+                    else
+                        print *, 'Dislocation has primarily screw character'
+                    end if
                 end if
             end if
         end do