write rotation as quaternion to HDF5 in named type
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Martin Diehl
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0b2c6c69c2
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d6d3f7aad7
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@ -58,6 +58,8 @@ module HDF5_utilities
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module procedure HDF5_write_int5
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module procedure HDF5_write_int6
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module procedure HDF5_write_int7
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module procedure HDF5_write_rotation
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end interface HDF5_write
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@ -1621,6 +1623,86 @@ subroutine HDF5_write_int7(loc_id,dataset,datasetName,parallel)
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end subroutine HDF5_write_int7
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!--------------------------------------------------------------------------------------------------
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!> @brief writes a scalar orientation dataset
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! ToDo: It might be possible to write the dataset as a whole
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! ToDo: We could add the crystal structure as an attribute
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!--------------------------------------------------------------------------------------------------
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subroutine HDF5_write_rotation(loc_id,dataset,datasetName,parallel)
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use rotations
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use numerics, only: &
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worldrank, &
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worldsize
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implicit none
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type(rotation), intent(in), dimension(:) :: dataset
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integer(HID_T), intent(in) :: loc_id !< file or group handle
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character(len=*), intent(in) :: datasetName !< name of the dataset in the file
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logical, intent(in), optional :: parallel
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integer :: hdferr
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real(pReal), dimension(4,size(dataset)) :: dataset_asArray
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integer(HID_T) :: dset_id, filespace_id, memspace_id, plist_id,dtype_id,w_id,x_id,y_id,z_id
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integer(HSIZE_T), dimension(size(shape(dataset))) :: &
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myStart, &
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myShape, & !< shape of the dataset (this process)
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totalShape !< shape of the dataset (all processes)
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integer(SIZE_T) :: type_size_real
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integer :: i
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do i = 1, size(dataset)
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dataset_asArray(1:4,i) = dataset(i)%asQuaternion()
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enddo
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!---------------------------------------------------------------------------------------------------
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! determine shape of dataset
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myShape = int(shape(dataset),HSIZE_T)
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!---------------------------------------------------------------------------------------------------
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! compound type: name of phase section + position/index within results array
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call h5tget_size_f(H5T_NATIVE_DOUBLE, type_size_real, hdferr)
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call h5tcreate_f(H5T_COMPOUND_F, type_size_real*4_SIZE_T, dtype_id, hdferr)
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call h5tinsert_f(dtype_id, "w", type_size_real*0_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
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call h5tinsert_f(dtype_id, "x", type_size_real*1_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
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call h5tinsert_f(dtype_id, "y", type_size_real*2_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
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call h5tinsert_f(dtype_id, "z", type_size_real*3_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
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if (present(parallel)) then
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call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
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myStart, totalShape, loc_id,myShape,datasetName,dtype_id,parallel)
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else
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call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
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myStart, totalShape, loc_id,myShape,datasetName,dtype_id,.false.)
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endif
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call h5pset_preserve_f(plist_id, .TRUE., hdferr)
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if (product(totalShape) /= 0) then
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call h5tcreate_f(H5T_COMPOUND_F, type_size_real, x_id, hdferr)
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call h5tinsert_f(x_id, "x", 0_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
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call h5tcreate_f(H5T_COMPOUND_F, type_size_real, w_id, hdferr)
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call h5tinsert_f(w_id, "w", 0_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
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call h5tcreate_f(H5T_COMPOUND_F, type_size_real, y_id, hdferr)
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call h5tinsert_f(y_id, "y", 0_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
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call h5tcreate_f(H5T_COMPOUND_F, type_size_real, z_id, hdferr)
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call h5tinsert_f(z_id, "z", 0_SIZE_T, H5T_NATIVE_DOUBLE, hdferr)
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call h5dwrite_f(dset_id, w_id,dataset_asArray(1,:),int(totalShape,HSIZE_T), hdferr,&
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file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
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call h5dwrite_f(dset_id, x_id,dataset_asArray(2,:),int(totalShape,HSIZE_T), hdferr,&
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file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
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call h5dwrite_f(dset_id, y_id,dataset_asArray(3,:),int(totalShape,HSIZE_T), hdferr,&
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file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
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call h5dwrite_f(dset_id, z_id,dataset_asArray(4,:),int(totalShape,HSIZE_T), hdferr,&
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file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
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if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_write_rotation: h5dwrite_f')
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endif
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call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
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end subroutine HDF5_write_rotation
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!--------------------------------------------------------------------------------------------------
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!> @brief initialize HDF5 handles, determines global shape and start for parallel read
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!--------------------------------------------------------------------------------------------------
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