Package PyAutoDock :: Module scorer :: Class WeightedMultiTerm

Class WeightedMultiTerm

ScoringStrategy --+        
                  |        
     PairwiseScorer --+    
                      |    
  DistDepPairwiseScorer --+
                          |
                         WeightedMultiTerm

Known Subclasses:: InternalEnergy.InternalEnergy, AutoDockScorer.AutoDock305Scorer, AutoDockScorer.AutoDock41Scorer, AutoDockScorer.AutoDock4Scorer, AutoDockScorer.AutoDock4Scorer2, AutoDockScorer.AutoDock4ScorerLigOnly, AutoDockScorer.AutoGrid305Scorer, AutoDockScorer.AutoGrid4Scorer

Instance Methods

[hide private]

__init__(self)
constructor

set_molecular_system(self, ms)
ms, a MolecularSystem, manages which of its entity_sets is 'receptor' and which 'ligand' via its configuration tuple and maintains the corresponding pairwise distance matrix.

add_term(self, term, weight=1.0)
add the term and weight as a tuple to the list of terms.

get_score(self)

get_score_per_term(self)

get_score_array(self)
return DistDepPairwise score

Inherited from DistDepPairwiseScorer (private): _f

Inherited from PairwiseScorer: post_process

Class Variables

[hide private]

Inherited from DistDepPairwiseScorer: non_bonded_cutoff

Method Details

[hide private]

init(self)
(Constructor)

source code

constructor

Overrides: DistDepPairwiseScorer.__init__: (inherited documentation)

set_molecular_system(self, ms)

source code

ms, a MolecularSystem, manages which of its entity_sets is 'receptor' and which 'ligand' via its configuration tuple and maintains the corresponding pairwise distance matrix.

'set_molecular_system' checks that the currently designated entity_sets have attributes required by this scorer class. (required_attr_dicts manage only checking a required attr once per entity_sets.)

@@FIX THIS: if change ms configuration, reset required_attr_dicts