Class AbstractScoringEngine

  • Direct Known Subclasses:
    ChemPLP, IdoScore

    public abstract class AbstractScoringEngine
    extends java.lang.Object
    this class is not thread safe!
    Author:
    wahljo1
    • Field Detail

      • receptorConf

        protected Conformer receptorConf
      • bindingSiteAtoms

        protected java.util.Set<java.lang.Integer> bindingSiteAtoms
      • candidatePose

        protected LigandPose candidatePose
    • Constructor Detail

      • AbstractScoringEngine

        public AbstractScoringEngine​(StereoMolecule receptor,
                                     java.util.Set<java.lang.Integer> bindingSiteAtoms,
                                     MoleculeGrid grid)
    • Method Detail

      • getCandidatePose

        public LigandPose getCandidatePose()
      • getBumpTerm

        public double getBumpTerm()
      • removeConstraints

        public void removeConstraints()
      • init

        public abstract void init​(LigandPose candidatePose,
                                  double e0)
      • updateState

        public abstract void updateState()
      • getFGValue

        public abstract double getFGValue​(double[] grad)
      • getScore

        public abstract double getScore()
      • getContributions

        public abstract java.util.Map<java.lang.String,​java.lang.Double> getContributions()
      • getReceptorConf

        public Conformer getReceptorConf()