Uses of Class
org.openmolecules.chem.conf.so.SelfOrganizedConformer
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Packages that use SelfOrganizedConformer Package Description org.openmolecules.chem.conf.so -
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Uses of SelfOrganizedConformer in org.openmolecules.chem.conf.so
Methods in org.openmolecules.chem.conf.so that return SelfOrganizedConformer Modifier and Type Method Description SelfOrganizedConformer
ConformationSelfOrganizer. generateOneConformer(long randomSeed)
Generates the coordinates for one conformer in the calling thread.SelfOrganizedConformer
ConformationSelfOrganizer. getNextConformer()
Picks a new conformer from the conformer pool created by initializeConformers().Methods in org.openmolecules.chem.conf.so with parameters of type SelfOrganizedConformer Modifier and Type Method Description boolean
ConformationSelfOrganizer. disableCollidingTorsionRules(SelfOrganizedConformer conformer)
boolean
TorsionRule. disableIfColliding(SelfOrganizedConformer conformer)
boolean
SelfOrganizedConformer. equals(SelfOrganizedConformer conformer)
Returns true, if none of the torsion angles between both conformers are more different than TorsionDescriptor.TORSION_EQUIVALENCE_TOLERANCE; Calling this method requires that calculateDescriptor() has been called earlier.boolean
SelfOrganizedConformer. isWorseThan(SelfOrganizedConformer conformer)
Checks whether the total strain of this Conformer is larger than that of conformer, assuming that the calculated strain values are up-to-date.boolean
ConformationSelfOrganizer. optimize(SelfOrganizedConformer conformer, int cycles, double startFactor, double factorReduction)
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