Package PyAutoDock :: Module desolvation :: Class DesolvationRefImpl
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Class DesolvationRefImpl

source code

scorer.ScoringStrategy --+        
                         |        
     scorer.PairwiseScorer --+    
                             |    
  scorer.DistDepPairwiseScorer --+
                                 |
                                DesolvationRefImpl

Instance Methods [hide private]
  __init__(self, ms=None)
constructor
  get_ddsol(self, distance)
return distance dependent solvation parameter
  _f(self, at_a, at_b, dist)
Return desolvation energy in kcal/mole.
  post_process(self)

Inherited from scorer.DistDepPairwiseScorer: get_score_array

Inherited from scorer.PairwiseScorer: get_score, set_molecular_system


Class Variables [hide private]

Inherited from scorer.DistDepPairwiseScorer: non_bonded_cutoff


Method Details [hide private]

__init__(self, ms=None)
(Constructor)

source code 
constructor
Overrides: scorer.DistDepPairwiseScorer.__init__
(inherited documentation)

get_ddsol(self, distance)

source code 

return distance dependent solvation parameter

WHERE DID THIS COME FROM?? ===========================

Stouten @@ Document this @@

_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 descriminate aromatic carbons
from aliphatic carbons

Overrides: scorer.DistDepPairwiseScorer._f

post_process(self)

source code 
None
Overrides: scorer.PairwiseScorer.post_process