Package ffx.algorithms

Class ParallelStateEnergy

java.lang.Object

ffx.algorithms.ParallelStateEnergy

public class ParallelStateEnergy
extends Object

The ParallelStateEnergy class evaluates the energy of a system at different lambda values.

Since:

1.0

Author:

Michael J. Schnieders

Constructor Summary

Constructors

Constructor	Description
ParallelStateEnergy(int nStates, double[] lambdaValues, MolecularAssembly[] molecularAssemblies, Potential potential, String[][] fullFilePaths, SystemFilter[] openers)	The ParallelEnergy constructor.

Method Summary

Modifier and Type	Method	Description
void	evaluateStates(double[][] energiesLow, double[][] energiesAt, double[][] energiesHigh, double[][] volume)	Evaluate the energies for each state.
int	getRank()	Get the rank of this process.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

ParallelStateEnergy

public ParallelStateEnergy(int nStates,
 double[] lambdaValues,
 MolecularAssembly[] molecularAssemblies,
 Potential potential,
 String[][] fullFilePaths,
 SystemFilter[] openers)

The ParallelEnergy constructor.

Parameters:

nStates - The number of states.

lambdaValues - The lambda values.

molecularAssemblies - The molecular assemblies.

potential - The potential to evaluate.

fullFilePaths - The full file paths for each state.

openers - The system filters.

Method Details

getRank

public int getRank()

Get the rank of this process.

Returns:

The rank.

evaluateStates

public void evaluateStates(double[][] energiesLow,
 double[][] energiesAt,
 double[][] energiesHigh,
 double[][] volume)

Evaluate the energies for each state.

Parameters:

energiesLow - The energy from evaluating at L - dL.

energiesAt - The energy from evaluating at L.

energiesHigh - The energy from evaluating at L + dL.

volume - The volume of each snapshot.