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Computational Crystallography Toolbox
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libiotbx_mtz fails to parse space group for mtz coverted from mmcif #953

Closed YunyunGao closed 8 months ago

YunyunGao commented 8 months ago

Hi there,

Recently updated the env from python 3.7 to 3.11.

In the new build, mtz that is converted from a -sf.mmcif could not get properly parsed (currently 3 converters are used phenix.cif_as_mtz, ccp4.cif2mtz and gemmi.cif2mtz). This problem is independent of space group.

Reading does not trigger runtime error but print following error message. mtz by phenix.cif_as_mtz gives:

 **SYMMETRY OPERATOR ERROR**

 Error in interpreting symop " -X,  Y+1/2,  -Z                                                            "

mtz by ccp4.cif2mtz gives:

 **SYMMETRY OPERATOR ERROR**

 Error in interpreting symop " -X,  Y+1/2,  -Z                                                            "

mtz by gemmi.cif2mtz gives:

 **SYMMETRY OPERATOR ERROR**

 Error in interpreting symop " -X,Y+1/2,-Z                                                                "

Running as_miller_arrays will trigger the runtime error

    return sgtbx.space_group_info(group=self.space_group())

RuntimeError: cctbx Error: Non-crystallographic rotation matrix encountered.

Any idea?

Cheers