Class InteractionTerm
- java.lang.Object
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- com.actelion.research.chem.docking.scoring.idoscore.InteractionTerm
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- All Implemented Interfaces:
PotentialEnergyTerm
public class InteractionTerm extends java.lang.Object implements PotentialEnergyTerm
ProteinLigandTerm is used to represent the energy between 2 atoms. The function can be divider into 3 parts: - Linear part for the very short distances <1A (to avoid extreme derivates) - Statistics derived potential when the data is enough to have a dependable function - Lennard-Jones 8-4 VDW when stats are not available
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description static InteractionTerm
create(Conformer receptor, Conformer ligand, int p, int l, int[] receptorAtomTypes, int[] ligandAtomTypes)
double
getFGValue(double[] gradient)
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Method Detail
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create
public static InteractionTerm create(Conformer receptor, Conformer ligand, int p, int l, int[] receptorAtomTypes, int[] ligandAtomTypes)
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getFGValue
public final double getFGValue(double[] gradient)
- Specified by:
getFGValue
in interfacePotentialEnergyTerm
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