msmbuilder / msmbuilder-legacy

Legacy release of MSMBuilder
http://msmbuilder.org
GNU General Public License v2.0
25 stars 28 forks source link

Min. num Gens option for FAH builder #326

Open kyleabeauchamp opened 10 years ago

kyleabeauchamp commented 10 years ago

So right now, we have a MinLength validator. However, there is one slight problem in that it requires us to load the trajectory to determine if the length is sufficient.

For FAH-size projects, this can add days to the analysis time.

I see several possible solutions:

  1. (Current workaround): preprocess data by making a symlinked directory structure that lacks links for RUN/CLONE pairs with too few gens.
  2. (Possible future solution): Add a min-gen option to ConvertData / Builder that loads an empty trajectory for RUN/CLONE pairs with too few gens.

The advantage of (2) is that it helps keep the entire FAH conversion pipeline contained in the Builder object. The disadvantage is that (2) isn't as elegant as our current Validator scheme.