Thursday, 15 September 2011
Extensive testing
So, finally I have set up a system for doing bulk tests, which is surprisingly illuminating. Results of this will follow, but if you have a data set where xia2 fails but manual processing works please get in touch - I will be happy to add it to the test system and work on making it work.
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Oh crikey have just found what appears to be an exceedingly nasty bug which relates to reindexing operations. Not sure how that one went through, but if a reindex matrix used to generate a symmetry operation the operation is transposed.
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