From 3a59b23be786278c6bca02ec0de2f27a240849d0 Mon Sep 17 00:00:00 2001
From: Alex Selimov <alsel@tuta.io>
Date: Sat, 25 Apr 2020 14:42:57 -0400
Subject: [PATCH] Working bcc crystal structure when viewing in .lmp or .vtk
 format

---
 src/elements.f90 | 14 +++++++++-----
 src/io.f90       |  6 +++++-
 2 files changed, 14 insertions(+), 6 deletions(-)

diff --git a/src/elements.f90 b/src/elements.f90
index 5240640..7e7f1c5 100644
--- a/src/elements.f90
+++ b/src/elements.f90
@@ -92,14 +92,15 @@ module elements
                               0.5_dp, -0.5_dp,  0.5_dp, &
                               1.0_dp,  0.0_dp,  1.0_dp, &
                               0.5_dp,  0.5_dp,  0.5_dp, &
-                              0.5_dp,  0.5_dp, -0.5_dp, &
+                             -0.5_dp,  0.5_dp,  0.5_dp, &
                               0.0_dp,  0.0_dp,  1.0_dp, &
-                              0.5_dp,  0.5_dp,  1.5_dp /),  &
+                              0.5_dp,  0.5_dp,  1.5_dp, &
+                              0.0_dp,  1.0_dp,  1.0_dp /),  &
                               shape(bcc_cell))
 
-        bcc_mat = reshape((/ 0.5_dp,  0.5_dp, -0.5_dp, &
-                            -0.5_dp,  0.5_dp,  0.5_dp, &
-                             0.5_dp,  0.5_dp,  0.5_dp /), &
+        bcc_mat = reshape((/ 0.5_dp, -0.5_dp,  0.5_dp, &
+                             0.5_dp,  0.5_dp,  0.5_dp, &
+                            -0.5_dp,  0.5_dp,  0.5_dp /), &
                              shape(bcc_mat))
                              
                               
@@ -148,6 +149,9 @@ module elements
             end if
             cell_mat(:, 1:8) = fcc_cell + adjustVar(:,1:8)
             cell_mat(:,1:8) = lapa * ((esize-1)*matmul(orient_mat, cell_mat(:,1:8)))
+        case('bcc')
+            cell_mat(:,1:8) = bcc_cell
+            cell_mat(:,1:8) = lapa* ((esize-1)*matmul(orient_mat, cell_mat(:,1:8)))
         case default
             print *, "Element type ", trim(ele_type), " currently not accepted"
             stop
diff --git a/src/io.f90 b/src/io.f90
index f929e29..e46f941 100644
--- a/src/io.f90
+++ b/src/io.f90
@@ -162,7 +162,9 @@ module io
         write_num = atom_num
         do i = 1,ele_num
             if(type_ele(i) == 'fcc') write_num = write_num + size_ele(i)**3
+            if(type_ele(i) == 'bcc') write_num = write_num + size_ele(i)**3
         end do
+
         !Write total number of atoms + elements
         write(11, '(i16, a)') write_num, ' atoms'
         !Write number of atom types 
@@ -196,7 +198,7 @@ module io
         do i = 1, ele_num
             call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp)
             select case(trim(adjustl(type_ele(i))))
-            case('fcc')
+            case('fcc','bcc')
                 do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
                     interp_num = interp_num+1
                     call apply_periodic(r_interp(:,iatom))
@@ -339,6 +341,7 @@ module io
         end do
         close(11)
 
+        !Now we write the vtk file for the elements
         open(unit=11, file='cg_'//trim(adjustl(file)), action='write', status='replace',position='rewind')
         write(11,1)
         write(11,2)
@@ -357,6 +360,7 @@ module io
         write(11,5) ele_num
         do i = 1, ele_num
             if(trim(adjustl(type_ele(i))) == 'fcc') write(11, '(i16)') 12
+            if(trim(adjustl(type_ele(i))) == 'bcc') write(11, '(i16)') 12
         end do
         write(11,12) ele_num
         write(11,20)