[cctbxbb] Conversion from symmetry operation to matrix

[Graeme.Winter at Diamond.ac.uk]

Dear All,

For a little while now I have been using some cctbx jiffy code to convert from symmetry operations to matrices to help with testing reindexing data. This works as

def symop_to_mat(symop):
    return matrix.sqr(sgtbx.rt_mx(
        sgtbx.parse_string(symop)).as_double_array()[:9]).transpose().elems

Which is plenty simple. However it just exploded when given "1/2*z,-y+1/2*z,x"  - reasonably really as this is not a rotation. It is however a valid reindexing operation to go from C2 to P1.

Does anyone have code which will handle this general transformation from a reindexing operation to a matrix, which will cope with the fact that the resulting matrix is not RT? I had a little jiffy I wrote using ccp4f lib (symop2mat - you can probably see it!) but I am trying to do away with things like that and do everything properly...

Many thanks in advance,

Graeme

Dr. Graeme Winter
Senior Software Scientist
Diamond Light Source

+44 1235 778091 (work)
+44 7786 662784 (work mobile)





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