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msmbuilder / msmbuilder-legacy

Legacy release of MSMBuilder
http://msmbuilder.org
GNU General Public License v2.0
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changed discard policy in load_from_xtc and load_from_dcd. #318

Closed schwancr closed 10 years ago

schwancr commented 10 years ago

This is what I need in order for it to work for me...

I realize that this is a dumb PR since this file is going away in 2.8, but it does point to us needing to deal with redundant frames in FAH projects.

In one of my A4 projects I was not throwing out all redundant frames because every once in a while a single position would be off by 1E-3. These are clearly still the same, so I changed the criterion for checking whether two frames are the same. Obviously this cutoff is empirically based, and maybe it will also fail in some cases...

kyleabeauchamp commented 10 years ago

Merge away, this shit will be gone by tomorrow anyway...

kyleabeauchamp commented 10 years ago

PS: you might want to verify that the msmb2.8 branch is handling your data correctly.

schwancr commented 10 years ago

Alright, I'm going to file a PR in mdtraj to handle this for msmb2.8. We don't need to merge this.

(Currently msmb2.8 is not handling my data correctly, because it's doing what msmb is doing now)