Class MMFFPositionConstraint
- java.lang.Object
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- com.actelion.research.chem.forcefield.mmff.MMFFPositionConstraint
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- All Implemented Interfaces:
EnergyTerm
public class MMFFPositionConstraint extends java.lang.Object implements EnergyTerm
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Constructor Summary
Constructors Constructor Description MMFFPositionConstraint(StereoMolecule mol, double k, double d)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description double
getEnergy(double[] pos)
void
getGradient(double[] pos, double[] grad)
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Constructor Detail
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MMFFPositionConstraint
public MMFFPositionConstraint(StereoMolecule mol, double k, double d)
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Method Detail
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getEnergy
public double getEnergy(double[] pos)
- Specified by:
getEnergy
in interfaceEnergyTerm
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getGradient
public void getGradient(double[] pos, double[] grad)
- Specified by:
getGradient
in interfaceEnergyTerm
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