include origin do DADF5

requires updat of file version

python/damask/dadf5.py

@@ -37,7 +37,7 @@ class DADF5():
         self.version_major = f.attrs['DADF5-major']
         self.version_minor = f.attrs['DADF5-minor']
 
-      if self.version_major != 0 or not 2 <= self.version_minor <= 4:
+      if self.version_major != 0 or not 2 <= self.version_minor <= 5:
         raise TypeError('Unsupported DADF5 version {} '.format(f.attrs['DADF5-version']))
     
       self.structured = 'grid' in f['geometry'].attrs.keys()
@@ -45,6 +45,9 @@ class DADF5():
       if self.structured:
         self.grid = f['geometry'].attrs['grid']
         self.size = f['geometry'].attrs['size']
+        if self.version_major == 0 and self.version_minor >= 5:
+          self.origin = f['geometry'].attrs['origin']
+
         
       r=re.compile('inc[0-9]+')
       increments_unsorted = {int(i[3:]):i for i in f.keys() if r.match(i)}
@@ -830,7 +833,7 @@ class DADF5():
     N_not_calculated = len(todo)
     while N_not_calculated > 0:    
       result = results.get()
-      with h5py.File(self.fname,'a') as f:                                                       # write to file
+      with h5py.File(self.fname,'a') as f:                                                          # write to file
         dataset_out = f[result['group']].create_dataset(result['label'],data=result['data'])
         for k in result['meta'].keys():
           dataset_out.attrs[k] = result['meta'][k].encode()

src/CPFEM2.f90

@@ -14,10 +14,10 @@ module CPFEM2
   use material
   use lattice
   use IO
-  use HDF5
   use DAMASK_interface
   use results
   use discretization
+  use HDF5
   use HDF5_utilities
   use homogenization
   use constitutive

src/mesh_grid.f90

@@ -27,9 +27,8 @@ module mesh_grid
   integer,                   public, protected :: &
     grid3, &                                                                                        !< (local) grid in 3rd direction
     grid3Offset                                                                                     !< (local) grid offset in 3rd direction
-    
   real(pReal), dimension(3), public, protected :: &
-    geomSize
+    geomSize                                                                                        !< (global) physical size
   real(pReal),               public, protected :: &
     size3, &                                                                                        !< (local) size in 3rd direction
     size3offset                                                                                     !< (local) size offset in 3rd direction
@@ -49,7 +48,8 @@ subroutine mesh_init(ip,el)
   
   include 'fftw3-mpi.f03'
   real(pReal), dimension(3) :: &
-    mySize                                                                                          !< domain size of this process
+    mySize, &                                                                                       !< domain size of this process
+    origin                                                                                          !< (global) distance to origin
   integer,     dimension(3) :: &
     myGrid                                                                                          !< domain grid of this process
 
@@ -61,9 +61,9 @@ subroutine mesh_init(ip,el)
   integer(C_INTPTR_T) :: &
     devNull, z, z_offset
 
-  write(6,'(/,a)')   ' <<<+-  mesh_grid init  -+>>>'
+  write(6,'(/,a)')   ' <<<+-  mesh_grid init  -+>>>'; flush(6)
 
-  call readGeom(grid,geomSize,microstructureAt,homogenizationAt)
+  call readGeom(grid,geomSize,origin,microstructureAt,homogenizationAt)
 
 !--------------------------------------------------------------------------------------------------
 ! grid solver specific quantities
@@ -104,8 +104,9 @@ subroutine mesh_init(ip,el)
 ! store geometry information for post processing
   call results_openJobFile
   call results_closeGroup(results_addGroup('geometry'))
-  call results_addAttribute('grid',grid,'geometry')
+  call results_addAttribute('grid',  grid,    'geometry')
-  call results_addAttribute('size',geomSize,'geometry')
+  call results_addAttribute('size',  geomSize,'geometry')
+  call results_addAttribute('origin',origin,  'geometry')
   call results_closeJobFile
 
 !--------------------------------------------------------------------------------------------------
@@ -129,10 +130,13 @@ end subroutine mesh_init
 !> @details important variables have an implicit "save" attribute. Therefore, this function is 
 ! supposed to be called only once!
 !--------------------------------------------------------------------------------------------------
-subroutine readGeom(grid,geomSize,microstructure,homogenization)
+subroutine readGeom(grid,geomSize,origin,microstructure,homogenization)
 
-  integer,     dimension(3), intent(out)              :: grid                                       ! grid (for all processes!)
+  integer,     dimension(3), intent(out) :: &
-  real(pReal), dimension(3), intent(out)              :: geomSize                                   ! size (for all processes!)
+    grid                                                                                            ! grid (for all processes!)
+  real(pReal), dimension(3), intent(out) :: &
+    geomSize, &                                                                                     ! size (for all processes!)
+    origin                                                                                          ! origin (for all processes!)
   integer,     dimension(:), intent(out), allocatable :: &
     microstructure, &
     homogenization
@@ -181,6 +185,7 @@ subroutine readGeom(grid,geomSize,microstructure,homogenization)
 
 !--------------------------------------------------------------------------------------------------
 ! read and interprete header
+  origin = 0.0_pReal
   l = 0
   do while (l < headerLength .and. startPos < len(rawData))
     endPos = startPos + index(rawData(startPos:),new_line('')) - 1
@@ -221,8 +226,23 @@ subroutine readGeom(grid,geomSize,microstructure,homogenization)
           enddo
         endif
         
+      case ('origin')
+        if (chunkPos(1) > 6) then
+          do j = 2,6,2
+            select case (IO_lc(IO_stringValue(line,chunkPos,j)))
+              case('x')
+                origin(1) = IO_floatValue(line,chunkPos,j+1)
+              case('y')
+                origin(2) = IO_floatValue(line,chunkPos,j+1)
+              case('z')
+                origin(3) = IO_floatValue(line,chunkPos,j+1)
+            end select
+          enddo
+        endif
+
       case ('homogenization')
         if (chunkPos(1) > 1) h = IO_intValue(line,chunkPos,2)
+
     end select
 
   enddo

src/results.f90

@@ -70,7 +70,7 @@ subroutine results_init
 
   resultsFile = HDF5_openFile(trim(getSolverJobName())//'.hdf5','w',.true.)
   call HDF5_addAttribute(resultsFile,'DADF5_version_major',0)
-  call HDF5_addAttribute(resultsFile,'DADF5_version_minor',4)
+  call HDF5_addAttribute(resultsFile,'DADF5_version_minor',5)
   call HDF5_addAttribute(resultsFile,'DAMASK_version',DAMASKVERSION)
   call get_command(commandLine)
   call HDF5_addAttribute(resultsFile,'call',trim(commandLine))