Class PLPTerm

  • All Implemented Interfaces:
    PotentialEnergyTerm

    public class PLPTerm
    extends java.lang.Object
    implements PotentialEnergyTerm
    piecewise linear potential (PLP) as described in doi:10.1021/ci800298z parameters from model 3 (M3)
    Author:
    wahljo1
    • Field Summary

      Fields 
      Modifier and Type Field Description
      static java.util.Map<java.lang.String,​java.lang.Double> BURIED_TERM  
      static java.util.Map<java.lang.String,​java.lang.Double> HBOND_TERM  
      static java.util.Map<java.lang.String,​java.lang.Double> METAL_TERM  
      static java.util.Map<java.lang.String,​java.lang.Double> NONPOLAR_TERM  
    • Method Summary

      All Methods Static Methods Instance Methods Concrete Methods 
      Modifier and Type Method Description
      static PLPTerm create​(Conformer receptor, Conformer ligand, int recAtom, int ligAtom, java.util.Map<java.lang.String,​java.lang.Double> term)  
      double getFGValue​(double[] gradient)  
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • HBOND_TERM

        public static final java.util.Map<java.lang.String,​java.lang.Double> HBOND_TERM
      • METAL_TERM

        public static final java.util.Map<java.lang.String,​java.lang.Double> METAL_TERM
      • BURIED_TERM

        public static final java.util.Map<java.lang.String,​java.lang.Double> BURIED_TERM
      • NONPOLAR_TERM

        public static final java.util.Map<java.lang.String,​java.lang.Double> NONPOLAR_TERM
    • Method Detail

      • create

        public static PLPTerm create​(Conformer receptor,
                                     Conformer ligand,
                                     int recAtom,
                                     int ligAtom,
                                     java.util.Map<java.lang.String,​java.lang.Double> term)