Merge pull request #1558 from RosettaCommons/vmullig/calc_pnear
Adding support for calculating PNear (funnel quality metric) to SimpleCycpepPredictApplication_MPI.
This will eliminate a manual calculation step from the SSMs that @hssnzdh2 and I want to do on Blue Gene.
Tasks:
- Add calculation.
- Add output.
- Add options for controlling Gaussian breadth (lambda) and Boltzmann temperature (kbt).
- Check integration test changes in MPI mode. (New output lines should appear.)
- Beauty.
- Documentation.