not needed anymore

src/HDF5_utilities.f90

@@ -12,7 +12,6 @@ module HDF5_utilities
 
   use prec
   use parallelization
-  use rotations
 
   implicit none
   public
@@ -37,7 +36,6 @@ module HDF5_utilities
     module procedure HDF5_read_int5
     module procedure HDF5_read_int6
     module procedure HDF5_read_int7
-
   end interface HDF5_read
 
 !--------------------------------------------------------------------------------------------------
@@ -60,9 +58,6 @@ module HDF5_utilities
     module procedure HDF5_write_int5
     module procedure HDF5_write_int6
     module procedure HDF5_write_int7
-
-    module procedure HDF5_write_rotation
-
   end interface HDF5_write
 
 !--------------------------------------------------------------------------------------------------
@@ -1663,82 +1658,6 @@ subroutine HDF5_write_int7(loc_id,dataset,datasetName,parallel)
 end subroutine HDF5_write_int7
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief writes a scalar orientation dataset
-! ToDo: It might be possible to write the dataset as a whole
-! ToDo: We could optionally write out other representations (axis angle, euler, ...)
-!--------------------------------------------------------------------------------------------------
-subroutine HDF5_write_rotation(loc_id,dataset,datasetName,parallel)
-
-  type(rotation),   intent(in), dimension(:) :: dataset                                             !< data written to file
-  integer(HID_T),   intent(in) :: loc_id                                                            !< file or group handle
-  character(len=*), intent(in) :: datasetName                                                       !< name of the dataset in the file
-  logical,          intent(in), optional :: parallel
-
-  integer :: hdferr
-  real(pReal),      dimension(4,size(dataset)) :: dataset_asArray
-  integer(HID_T)   :: dset_id, filespace_id, memspace_id, plist_id,dtype_id,w_id,x_id,y_id,z_id
-  integer(HSIZE_T), dimension(size(shape(dataset))) :: &
-    myStart, &
-    myShape, &                                                                                      !< shape of the dataset (this process)
-    totalShape                                                                                      !< shape of the dataset (all processes)
-   integer(SIZE_T) :: type_size_real
-   integer :: i
-
-   do i = 1, size(dataset)
-     dataset_asArray(1:4,i) = dataset(i)%asQuaternion()
-   enddo
-
-!---------------------------------------------------------------------------------------------------
-! determine shape of dataset
-   myShape = int(shape(dataset),HSIZE_T)
-
-!---------------------------------------------------------------------------------------------------
-! compound type: name of each quaternion component
-  call h5tget_size_f(H5T_NATIVE_DOUBLE, type_size_real, hdferr)
-
-  call h5tcreate_f(H5T_COMPOUND_F, type_size_real*4_SIZE_T, dtype_id, hdferr)
-  call h5tinsert_f(dtype_id, "w",  type_size_real*0_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
-  call h5tinsert_f(dtype_id, "x",  type_size_real*1_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
-  call h5tinsert_f(dtype_id, "y",  type_size_real*2_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
-  call h5tinsert_f(dtype_id, "z",  type_size_real*3_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
-
-  if (present(parallel)) then
-    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,dtype_id,parallel)
-  else
-   call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,dtype_id,.false.)
-  endif
-
-  call h5pset_preserve_f(plist_id, .TRUE., hdferr)
-
-  if (product(totalShape) /= 0) then
-    call h5tcreate_f(H5T_COMPOUND_F, type_size_real, x_id, hdferr)
-    call h5tinsert_f(x_id, "x", 0_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
-    call h5tcreate_f(H5T_COMPOUND_F, type_size_real, w_id, hdferr)
-    call h5tinsert_f(w_id, "w", 0_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
-    call h5tcreate_f(H5T_COMPOUND_F, type_size_real, y_id, hdferr)
-    call h5tinsert_f(y_id, "y", 0_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
-    call h5tcreate_f(H5T_COMPOUND_F, type_size_real, z_id, hdferr)
-    call h5tinsert_f(z_id, "z", 0_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
-
-    call h5dwrite_f(dset_id, w_id,dataset_asArray(1,:),int(totalShape,HSIZE_T), hdferr,&
-                   file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    call h5dwrite_f(dset_id, x_id,dataset_asArray(2,:),int(totalShape,HSIZE_T), hdferr,&
-                   file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    call h5dwrite_f(dset_id, y_id,dataset_asArray(3,:),int(totalShape,HSIZE_T), hdferr,&
-                   file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    call h5dwrite_f(dset_id, z_id,dataset_asArray(4,:),int(totalShape,HSIZE_T), hdferr,&
-                   file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if(hdferr < 0) error stop 'HDF5 error'
-  endif
-
-  call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
-
-end subroutine HDF5_write_rotation
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief initialize HDF5 handles, determines global shape and start for parallel read
 !--------------------------------------------------------------------------------------------------

src/crystallite.f90

@@ -794,7 +794,7 @@ subroutine crystallite_results
           end select
           selected_rotations = select_rotations(crystallite_orientation,p)
           call results_writeDataset(group,selected_rotations,output_constituent(p)%label(o),&
-                                   'crystal orientation as quaternion')
+                                   'crystal orientation as quaternion','q_0 <q_1 q_2 q_3>')
           call results_addAttribute('Lattice',structureLabel,group//'/'//output_constituent(p)%label(o))
       end select
     enddo

src/grid/grid_mech_FEM.f90

@@ -16,6 +16,7 @@ module grid_mech_FEM
   use IO
   use HDF5_utilities
   use math
+  use rotations
   use spectral_utilities
   use FEsolving
   use config

src/grid/grid_mech_spectral_basic.f90

@@ -16,6 +16,7 @@ module grid_mech_spectral_basic
   use IO
   use HDF5_utilities
   use math
+  use rotations
   use spectral_utilities
   use FEsolving
   use config

src/grid/grid_mech_spectral_polarisation.f90

@@ -16,6 +16,7 @@ module grid_mech_spectral_polarisation
   use IO
   use HDF5_utilities
   use math
+  use rotations
   use spectral_utilities
   use FEsolving
   use config

src/results.f90

@@ -8,7 +8,6 @@ module results
   use DAMASK_interface
   use parallelization
   use IO
-  use rotations
   use HDF5_utilities
 #ifdef PETSc
   use PETSC
@@ -20,27 +19,21 @@ module results
   integer(HID_T) :: resultsFile
 
   interface results_writeDataset
-
     module procedure results_writeTensorDataset_real
     module procedure results_writeVectorDataset_real
     module procedure results_writeScalarDataset_real
 
     module procedure results_writeTensorDataset_int
     module procedure results_writeVectorDataset_int
-
-    module procedure results_writeScalarDataset_rotation
-
   end interface results_writeDataset
 
   interface results_addAttribute
-
     module procedure results_addAttribute_real
     module procedure results_addAttribute_int
     module procedure results_addAttribute_str
 
     module procedure results_addAttribute_int_array
     module procedure results_addAttribute_real_array
-
   end interface results_addAttribute
 
   public :: &
@@ -465,38 +458,6 @@ subroutine results_writeTensorDataset_int(group,dataset,label,description,SIunit
 end subroutine results_writeTensorDataset_int
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief stores a scalar dataset in a group
-!--------------------------------------------------------------------------------------------------
-subroutine results_writeScalarDataset_rotation(group,dataset,label,description,lattice_structure)
-
-  character(len=*), intent(in)                  :: label,group,description
-  character(len=*), intent(in), optional        :: lattice_structure
-  type(rotation),   intent(inout), dimension(:) :: dataset
-
-  integer(HID_T) :: groupHandle
-
-  groupHandle = results_openGroup(group)
-
-#ifdef PETSc
-  call HDF5_write(groupHandle,dataset,label,.true.)
-#else
-  call HDF5_write(groupHandle,dataset,label,.false.)
-#endif
-
-  if (HDF5_objectExists(groupHandle,label)) &
-    call HDF5_addAttribute(groupHandle,'Description',description,label)
-  if (HDF5_objectExists(groupHandle,label) .and. present(lattice_structure)) &
-    call HDF5_addAttribute(groupHandle,'Lattice',lattice_structure,label)
-  if (HDF5_objectExists(groupHandle,label)) &
-    call HDF5_addAttribute(groupHandle,'Creator','DAMASK '//DAMASKVERSION,label)
-  if (HDF5_objectExists(groupHandle,label)) &
-    call HDF5_addAttribute(groupHandle,'Created',now(),label)
-  call HDF5_closeGroup(groupHandle)
-
-end subroutine results_writeScalarDataset_rotation
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief adds the unique mapping from spatial position and constituent ID to results
 !--------------------------------------------------------------------------------------------------