Class PLPTerm
- java.lang.Object
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- com.actelion.research.chem.docking.scoring.plp.PLPTerm
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- 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
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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
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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)
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Field Detail
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HBOND_TERM
public static final java.util.Map<java.lang.String,java.lang.Double> HBOND_TERM
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METAL_TERM
public static final java.util.Map<java.lang.String,java.lang.Double> METAL_TERM
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BURIED_TERM
public static final java.util.Map<java.lang.String,java.lang.Double> BURIED_TERM
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NONPOLAR_TERM
public static final java.util.Map<java.lang.String,java.lang.Double> NONPOLAR_TERM
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Method Detail
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create
public static PLPTerm create(Conformer receptor, Conformer ligand, int recAtom, int ligAtom, java.util.Map<java.lang.String,java.lang.Double> term)
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getFGValue
public double getFGValue(double[] gradient)
- Specified by:
getFGValue
in interfacePotentialEnergyTerm
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