Package PyAutoDock :: Module desolvation :: Class NewDesolvationLigOnlyRefImpl

Class NewDesolvationLigOnlyRefImpl

scorer.ScoringStrategy --+            
                         |            
     scorer.PairwiseScorer --+        
                             |        
  scorer.DistDepPairwiseScorer --+    
                                 |    
             NewDesolvationRefImpl --+
                                     |
                                    NewDesolvationLigOnlyRefImpl

Instance Methods

[hide private]

_f(self, at_a, at_b, dist)
Return desolvation energy in kcal/mole.

Inherited from NewDesolvationRefImpl: __init__, get_ddsol

Inherited from scorer.DistDepPairwiseScorer: get_score_array

Inherited from scorer.PairwiseScorer: get_score, post_process, set_molecular_system

Class Variables

[hide private]

Inherited from NewDesolvationRefImpl: Solpars, Vols

Inherited from scorer.DistDepPairwiseScorer: non_bonded_cutoff

Method Details

[hide private]

_f(self, at_a, at_b, dist)

source code

Return desolvation energy in kcal/mole.

Atom Volumes are in units of kcal/mol*Ang**3
NB: pdbqs volumes are cal/mol*Ang**3 and must be converted!!
    This is done by MolecularSystem.py for now.

In Autodock3.0.5, this term is valid only for C atoms
in the ligand and is used to discriminate aromatic carbons
from aliphatic carbons

Overrides: NewDesolvationRefImpl._f