[cctbxbb] UB matrix in cbf files

Carlo.Vecchini at diamond.ac.uk Carlo.Vecchini at diamond.ac.uk
Tue Dec 4 07:44:00 PST 2012

I would like to add the orientation matrix information in the cbf file.
Following the description in sections of IUCr (G), I added the following lines in the cbf header:

_diffrn_orient_matrix_type  ub_matrix_test
_diffrn_orient_matrix_UB_11 0.083424
_diffrn_orient_matrix_UB_12 -0.076007
_diffrn_orient_matrix_UB_13 -0.078787
_diffrn_orient_matrix_UB_21 -0.103374
_diffrn_orient_matrix_UB_22 -0.075939
_diffrn_orient_matrix_UB_23 -0.01146
_diffrn_orient_matrix_UB_31 -0.034434
_diffrn_orient_matrix_UB_32 0.043832
_diffrn_orient_matrix_UB_33 -0.156476

When I try to read back the values with: get_orientation_matrix()
I get the following error:

    UBm = cbf_handle.get_orientation_matrix()
  File "~/CCTBX/cctbx_plus_build/lib/pycbf.py", line 3915, in get_orientation_matrix
    return _pycbf.cbf_handle_struct_get_orientation_matrix(self)
Exception: CBFlib Error(s): CBF_NOTFOUND

If I use set_orientation_matrix() to write the cbf file, I get a similar error.

Does anyone have any suggestion on how to solve this?

Thanks in advance,
Carlo Vecchini

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