@Service(value="qmmm") public class QMMMProcessor extends java.lang.Object implements AdaptiveProcessor
Constructor and Description |
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QMMMProcessor() |
Modifier and Type | Method and Description |
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double |
getEnergy()
This method calls an external program to get an energy
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java.util.List<Vector> |
getForces()
This method calls an external program to get the forces
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void |
run(Job<javax.xml.bind.JAXBElement> job)
this method is to process energy and force during adaptive qm/mm.
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public void run(Job<javax.xml.bind.JAXBElement> job)
AdaptiveProcessor
run
in interface AdaptiveProcessor
job
- - Job
public double getEnergy()
AdaptiveProcessor
getEnergy
in interface AdaptiveProcessor
public java.util.List<Vector> getForces()
AdaptiveProcessor
getForces
in interface AdaptiveProcessor