The Octet Molecular Representation Framework v0.8.2

net.sf.octet.query
Interface PaddleWheelComparator

All Known Implementing Classes:
BasicPaddleWheelComparator

public interface PaddleWheelComparator

A comparator of PaddleWheels. PaddleWheelComparator allows low-level comparison of the features of an input PaddleWheel with respect to a model PaddleWheel. Direct use of PaddleWheelComparator will in most cases be unnecessary. Instead, stereochemical features can be more conveniently compared using either ConfigurationComparator or ConformationComparator. A PaddleWheelComparator is immutable, meaning that compare will return the same result for the same arguments over the lifetime of the object implementing this interface.

Author:
Richard Apodaca

Method Summary
 boolean compare(PaddleWheel input, PaddleWheel model, AtomMap map)
          Compares input to model using the specified AtomMap to correlate Atoms between the two.
 

Method Detail

compare

public boolean compare(PaddleWheel input,
                       PaddleWheel model,
                       AtomMap map)
Compares input to model using the specified AtomMap to correlate Atoms between the two. Returns true if a match is detected, or false otherwise.

Parameters:
input - the PaddleWheel whose features an attempt will be made to correlate with those of model
model - the PaddleWheel serving as the reference for comparison with respect to input
map - the mapping of input atoms onto model atoms
Returns:
true if the comparison was positive or false otherwise
Throws:
InvalidAtomMapException - if map does not map all of the Atoms contained in input onto model

The Octet Molecular Representation Framework v0.8.2