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salilab / pmi

Python Modeling Interface
https://integrativemodeling.org/nightly/doc/ref/namespaceIMP_1_1pmi.html
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Make ProtocolOutput work with PMI2 #244

Closed benmwebb closed 6 years ago

benmwebb commented 6 years ago

The ProtocolOutput class collects information on the complete modeling protocol (input data, scripts, output models). We use it, for example, to generate mmCIF output for deposition. However it currently attaches to a Representation object and so only works with PMI1. Figure out a way to attach this to an equivalent PMI2 object (e.g. System). The tricky part is that System isn't passed directly to restraint setup and the like, so we'll need a way to get back to the System from the hierarchies that we do pass around.

benmwebb commented 6 years ago

Largely complete as of 0da342df (we will need to add support for specific restraint types as we encounter them). Successfully used to deposit the pol_ii_g system as mmCIF as of integrativemodeling/pol_ii_g@f4d56044.