org.wallerlab.yoink.processor.service.chem

Class QMProcessor

java.lang.Object

org.wallerlab.yoink.processor.service.chem.QMProcessor

All Implemented Interfaces:

AdaptiveProcessor

@Service(value="qm")
public class QMProcessor
extends java.lang.Object
implements AdaptiveProcessor

this class is to call QM calculation

Constructor Summary

Constructors

Constructor and Description
QMProcessor()

Method Summary

Modifier and Type	Method and Description
double	getEnergy() This method calls an external program to get an energy
java.util.List<Vector>	getForces() This method calls an external program to get the forces
void	run(Job<javax.xml.bind.JAXBElement> job) this method is to process energy and force during adaptive qm/mm.

Methods inherited from class java.lang.Object

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

Constructor Detail

QMProcessor

public QMProcessor()

Method Detail

run

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

Description copied from interface: AdaptiveProcessor

this method is to process energy and force during adaptive qm/mm.

Specified by:

run in interface AdaptiveProcessor

Parameters:

job - - Job

getEnergy

public double getEnergy()

Description copied from interface: AdaptiveProcessor

This method calls an external program to get an energy

Specified by:

getEnergy in interface AdaptiveProcessor

Returns:

energy

getForces

public java.util.List<Vector> getForces()

Description copied from interface: AdaptiveProcessor

This method calls an external program to get the forces

Specified by:

getForces in interface AdaptiveProcessor

Returns:

forces as a List of Vectors