[cctbxbb] UB matrix in cbf files

Keitaro Yamashita yamashita at castor.sci.hokudai.ac.jp
Tue Dec 4 17:05:27 PST 2012

Dear Carlo,

I reproduced the error message.
However, if I modified the lines in the cbf header,
get_orientation_matrix() returned the correct values.

Here is the modified header lines:

_diffrn_orient_matrix.type  ub_matrix_test
_diffrn_orient_matrix.UB[1][1] 0.083424
_diffrn_orient_matrix.UB[1][2] -0.076007
_diffrn_orient_matrix.UB[1][3] -0.078787
_diffrn_orient_matrix.UB[2][1] -0.103374
_diffrn_orient_matrix.UB[2][2] -0.075939
_diffrn_orient_matrix.UB[2][3] -0.01146
_diffrn_orient_matrix.UB[3][1] -0.034434
_diffrn_orient_matrix.UB[3][2] 0.043832
_diffrn_orient_matrix.UB[3][3] -0.156476

Best regards,

2012/12/5  <Carlo.Vecchini at diamond.ac.uk>:
> Hello,
> 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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