soap_pp.PairScorer() — create a new scorer to evaluate SOAP-PP pairwise energies

PairScorer(library='$LIB/soap_pp_pair.hdf5', group=physical.xy_distance)

The SOAP-PP potential includes two terms — a pairwise term that scores pairs of atoms that span the protein-protein interface, and an atomic term that scores all atoms for solvent accessibility. Both are typically used for SOAP-PP scoring. The libraries for both are included with MODELLER.

This pairwise term depends only on distance (it is not orientation-dependent) and supports first derivatives.

Automatic builds 2017-02-17