Class MetropolisMonteCarloHelper
- java.lang.Object
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- com.actelion.research.chem.phesaflex.MetropolisMonteCarloHelper
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public class MetropolisMonteCarloHelper extends java.lang.Object
- Author:
- JW Provides functionality to perform random dihedral angle perturbations on the 3D conformation of the molecule. Central bonds are perturbed by smaller values (given by torsion relevance), whereas terminal bonds can be perturbed by 60 degrees
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Constructor Summary
Constructors Constructor Description MetropolisMonteCarloHelper(StereoMolecule mol)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description boolean
accept(double oldScore, double newScore)
boolean
init()
void
step()
void
undoStep()
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Constructor Detail
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MetropolisMonteCarloHelper
public MetropolisMonteCarloHelper(StereoMolecule mol)
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