MetropolisMonteCarloHelper (OpenChemLib 2021.2.0 API)

java.lang.Object
- com.actelion.research.chem.phesaflex.MetropolisMonteCarloHelper

```
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

- Constructor Summary
  
  Constructors
  Constructor Description
  
  MetropolisMonteCarloHelper(StereoMolecule mol)
- Method Summary
  
  All Methods Instance Methods Concrete Methods
  Modifier and Type Method Description
  
  boolean accept(double oldScore, double newScore)
  
  void step()
  
  void undoStep()
  - Methods inherited from class java.lang.Object
    clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

MetropolisMonteCarloHelper

public MetropolisMonteCarloHelper(StereoMolecule mol)

Method Detail

step
```
public void step()
```

undoStep
```
public void undoStep()
```

accept

public boolean accept(double oldScore,
                      double newScore)