Package PyAutoDock :: Module scorer :: Class PairwiseScorer

Class PairwiseScorer

ScoringStrategy --+
                  |
                 PairwiseScorer

Known Subclasses:: DistDepPairwiseScorer, Distance

Instance Methods

[hide private]

__init__(self, ms=None)

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.

_f(self, at_a, at_b)

get_score(self)
Abstract method

get_score_array(self)
return pairwise score

post_process(self)

Method Details

[hide private]

init(self, ms=None)
(Constructor)

source code

None

Overrides: ScoringStrategy.__init__

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