Class TorsionConstraint
- java.lang.Object
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- com.actelion.research.chem.potentialenergy.TorsionConstraint
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- All Implemented Interfaces:
PotentialEnergyTerm
public class TorsionConstraint extends java.lang.Object implements PotentialEnergyTerm
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Constructor Summary
Constructors Constructor Description TorsionConstraint(Conformer conf, int[] torsionAtoms, double targetValue, double width)
Term that forces a torsion angle with a harmonic potential to a range of acceptable values (range given by the width)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description double
getFGValue(double[] gradient)
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Constructor Detail
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TorsionConstraint
public TorsionConstraint(Conformer conf, int[] torsionAtoms, double targetValue, double width)
Term that forces a torsion angle with a harmonic potential to a range of acceptable values (range given by the width)- Parameters:
conf
-torsionAtoms
-targetValue
- : in degrees (0-360)width
- in degrees(>0)
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Method Detail
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getFGValue
public double getFGValue(double[] gradient)
- Specified by:
getFGValue
in interfacePotentialEnergyTerm
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