Package org.openmolecules.chem.conf.gen
Class TorsionSetStrategyLikelySystematic
- java.lang.Object
-
- org.openmolecules.chem.conf.gen.TorsionSetStrategy
-
- org.openmolecules.chem.conf.gen.TorsionSetStrategyLikelySystematic
-
public class TorsionSetStrategyLikelySystematic extends TorsionSetStrategy
TorsionSetStrategy that systematically creates all possible TorsionSets in batches while keeping a focus on the likelyhood of individual torsions.- Author:
- Thomas Sander
-
-
Field Summary
-
Fields inherited from class org.openmolecules.chem.conf.gen.TorsionSetStrategy
MAX_ALLOWED_COLLISION_INTENSITY, mRigidFragment, mRotatableBond
-
-
Constructor Summary
Constructors Constructor Description TorsionSetStrategyLikelySystematic(RotatableBond[] rotatableBond, RigidFragment[] fragment)
-
Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description TorsionSet
createTorsionSet(TorsionSet previousTorsionSet)
Determine the next likely set of torsion angles and return the TorsionSet containing an array of indexes referring to the torsion value in the RotatableBond and containing the contribution of this conformer to all non colliding ones.-
Methods inherited from class org.openmolecules.chem.conf.gen.TorsionSetStrategy
calculateCollisionTolerance, createTorsionSet, eliminationRuleString, getBestCollidingTorsionIndexes, getBondAndFragmentCollisionIntensities, getBondsBetweenFragments, getContribution, getEliminationRuleList, getFailureCount, getNextTorsionSet, getPermutationCount, getTorsionSetCount, isNewTorsionSet, setMaxTotalCount
-
-
-
-
Constructor Detail
-
TorsionSetStrategyLikelySystematic
public TorsionSetStrategyLikelySystematic(RotatableBond[] rotatableBond, RigidFragment[] fragment)
-
-
Method Detail
-
createTorsionSet
public TorsionSet createTorsionSet(TorsionSet previousTorsionSet)
Determine the next likely set of torsion angles and return the TorsionSet containing an array of indexes referring to the torsion value in the RotatableBond and containing the contribution of this conformer to all non colliding ones.- Specified by:
createTorsionSet
in classTorsionSetStrategy
- Parameters:
previousTorsionSet
- previous torsion set which may or may not be used by strategy- Returns:
-
-