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Fixed a bug in msmbuilder/Extras/parallel_assign/lib/remote.py regarding... #195
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…ing application of AtomIndices.dat Generators were mistakenly screened with AtomIndices.dat, when all atoms from generators should be used. This fix sets the atom indices attribute to the 'metric' object to None when computing the generators and then restores it afterwards. I've tried this on the ala2 system and it produced correct results.
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Nice find! |
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Perhaps an easier way to fix it would be to use the |
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I see, that's definitely cleaner. Is there somewhere else the code that requires the metric object to have an 'atomindices' attribute? If not it seems like it could be made to by default not have one. |
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Yeah, it's optional. When the RMSD object doesn't get an atomindices, it just uses all of them. |
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It seems like it may be a bit awkward to change though, since in the current code the indices are specified with the metric (e.g. rmsd -a AtomIndices.dat) and assigned to the metric, so would we have to change the parsing scheme too? |
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... application of AtomIndices.dat
Generators were mistakenly screened with AtomIndices.dat, when all atoms from generators should be used. This fix sets the atom indices attribute to the 'metric' object to None when computing the generators and then restores it afterwards. I've tried this on the ala2 system and it produced correct results.