org.wallerlab.yoink.adaptive.smooth

Class XSWeightFactors

java.lang.Object

org.wallerlab.yoink.adaptive.smooth.XSWeightFactors

All Implemented Interfaces:

Smoothner

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

this class is to get weight factor in XS. for details please see: "ONIOM-XS: An extension of the ONIOM method for molecular simulation in condensed phase" Chemical Physics Letters, Volume 355, Number 3, 2 April 2002, pp. 257-262(6).

Nested Class Summary

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

Smoothner.Type

Constructor Summary

Constructors

Constructor and Description
XSWeightFactors()

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

XSWeightFactors

public XSWeightFactors()

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