Fixes to mode_create, moved basis_pos from elements to mode_create, added the mb file output style

src/io.f90

@@ -3,6 +3,7 @@ module io
     use elements
     use parameters
     use atoms
+    use box
 
     implicit none
 
@@ -56,18 +57,10 @@ module io
                 cycle
             end if
             select case(temp_outfile(scan(temp_outfile,'.',.true.)+1:))
-            case('xyz')
+            case('xyz', 'lmp', 'vtk', 'mb')
                 outfilenum=outfilenum+1
                 outfiles(outfilenum) =  temp_outfile
                 exit
-            case('lmp')
-                outfilenum=outfilenum+1
-                outfiles(outfilenum) = temp_outfile
-                exit
-            case('vtk')
-                outfilenum=outfilenum+1
-                outfiles(outfilenum)=temp_outfile
-                exit
             case default    
                 print *, "File type: ", trim(temp_outfile(scan(temp_outfile,'.',.true.):)), "not currently accepted. ", &
                          "please input a filename with extension from following list: xyz, lmp, vtk."
@@ -96,6 +89,8 @@ module io
                 call write_lmp(outfiles(i))
             case('vtk')
                 call write_vtk(outfiles(i))
+            case('mb')
+                call write_mb(outfiles(i))
             case default
                 print *, "The extension ", trim(adjustl(outfiles(i)(scan(outfiles(i),'.',.true.)+1:))), &
                          " is not accepted for writing. Please select from: xyz and try again"
@@ -276,4 +271,53 @@ module io
         end do
         close(11)
     end subroutine
+
+    subroutine write_mb(file)
+
+        !This subroutine writes the cacmb formatted file which provides necessary information for building models
+        character(len=100), intent(in) :: file
+
+        integer :: i, j, inod, ibasis
+
+        !Open the .mb file for writing
+        open(unit=11, file=trim(adjustl(file)), action='write', status='replace',position='rewind')
+
+        !First write the box boundary information
+        !Write the global box boundaries
+        write(11,*) box_bd(:)
+        !Write the number of sub_boxes in the system
+        write(11,*) sub_box_num
+        !For every subbox write the orientation and sub box boundary
+        do i = 1, sub_box_num
+            write(11,*) sub_box_ori(:,:,i)
+            write(11,*) sub_box_bd(:,i)
+        end do
+
+        !Write the number of atom types in the current model and all of their names
+        write(11,*) atom_types, (type_to_name(i), i=1, atom_types)
+        !Write the number of lattice_types, basisnum and number of nodes for each lattice type
+        write(11,*) lattice_types, (basisnum(i), i = 1, lattice_types), (ng_node(i), i = 1, lattice_types)
+        !Now for every lattice type write the basis atom types
+        write(11,*) ((basis_type(i,j), i = 1, basisnum(j)), j = 1, lattice_types)
+
+        !Now write the numbers of elements and atoms
+        write(11,*) atom_num, ele_num
+
+        !Write out atoms first
+        do i = 1, atom_num
+            write(11,*) type_atom(i), r_atom(:,i)
+        end do
+
+        !Write out the elements, this is written in two stages, one line for the element and then 1 line for 
+        !every basis at every node
+        do i = 1, ele_num
+            write(11, *) i, lat_ele(i), size_ele(i), type_ele(i)
+            do inod = 1, ng_node(lat_ele(i))
+                do ibasis =1, basisnum(lat_ele(i))
+                    write(11,*) inod, ibasis, r_node(:, ibasis, inod, i)
+                end do
+            end do
+        end do
+
+    end subroutine write_mb
 end module io