public interface AdaptiveProcessor
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.
|
void run(Job<javax.xml.bind.JAXBElement> job)
job
- - Job
double getEnergy()
java.util.List<Vector> getForces()