org.wallerlab.yoink.adaptive.smooth

Class SAPWeightFactors

java.lang.Object

org.wallerlab.yoink.adaptive.smooth.SAPWeightFactors

All Implemented Interfaces:

Smoothner

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

this class is to get weight factor in SAP. for details please see: see: Heyden, Andreas, Hai Lin, and Donald G. Truhlar. "Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations." The Journal of Physical Chemistry B 111.9 (2007): 2231-2241.

Nested Class Summary

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

Smoothner.Type

Constructor Summary

Constructors

Constructor and Description
SAPWeightFactors()

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

SAPWeightFactors

public SAPWeightFactors()

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