org.wallerlab.yoink.adaptive.smooth

Class DASWeightFactors

java.lang.Object

org.wallerlab.yoink.adaptive.smooth.DASWeightFactors

All Implemented Interfaces:

Smoothner

@Service(value="dasWeightFactors")
public class DASWeightFactors
extends java.lang.Object
implements Smoothner

this class is to get weight factor in DAS. for details please see: "Toward a practical method for adaptive QM/MM simulations." Journal of Chemical Theory and Computation 5.9 (2009): 2212-2221.

Nested Class Summary

Nested classes/interfaces inherited from interface org.wallerlab.yoink.api.service.adaptive.Smoothner

Smoothner.Type

Constructor Summary

Constructors

Constructor and Description
DASWeightFactors()

Method Summary

Modifier and Type	Method and Description
void	smooth(Job<javax.xml.bind.JAXBElement> job) use smooth factors to calculate the weight factors.

Methods inherited from class java.lang.Object

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

Constructor Detail

DASWeightFactors

public DASWeightFactors()

Method Detail

smooth

public void smooth(Job<javax.xml.bind.JAXBElement> job)

use smooth factors to calculate the weight factors.

Specified by:

smooth in interface Smoothner

Parameters:

job - -parameters and results in job