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rcsb / mmtf

The specification of the MMTF format for biological structures
http://mmtf.rcsb.org/
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Consider adding all operators needed to construct full unitcell #6

Closed arose closed 8 years ago

josemduarte commented 8 years ago

i.e. adding the space group operators table as in the symop.lib file from ccp4.

I'd vote against it, the format is about compression and this is redundant information that should come from elsewhere, e.g. a web service.

arose commented 8 years ago

playing opposition: the format is also about usefulness

sbliven commented 8 years ago

BioJava is able to calculate these quite easily:

SpaceGroup.parseSpaceGroup(structuredatainterface.getSpaceGroup())

So maybe we should follow that precedent and require downstream libraries to supply it. I would think that most mmtf clients, e.g. molecular viewers, would already have to supply this info if they want to generate unit cells from PDB or mmCIF files.

arose commented 8 years ago

I agree with leaving them out.