Class EmpiricalLigandStrain
- java.lang.Object
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- com.actelion.research.chem.potentialenergy.EmpiricalLigandStrain
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- All Implemented Interfaces:
PotentialEnergyTerm
public class EmpiricalLigandStrain extends java.lang.Object implements PotentialEnergyTerm
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Constructor Summary
Constructors Constructor Description EmpiricalLigandStrain(Conformer conf, int[] atomTypes, BondRotationHelper torsionHelper)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description double
getFGValue(double[] grad)
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Constructor Detail
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EmpiricalLigandStrain
public EmpiricalLigandStrain(Conformer conf, int[] atomTypes, BondRotationHelper torsionHelper)
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Method Detail
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getFGValue
public double getFGValue(double[] grad)
- Specified by:
getFGValue
in interfacePotentialEnergyTerm
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