org.wallerlab.yoink.adaptive.smooth

Class DensitySmoothner

java.lang.Object

org.wallerlab.yoink.adaptive.smooth.SmoothnerImpl

org.wallerlab.yoink.adaptive.smooth.DensitySmoothner

All Implemented Interfaces:

Smoothner

public class DensitySmoothner
extends SmoothnerImpl

this class is to electronic density based smoothing.

Nested Class Summary

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

Smoothner.Type

Field Summary

Fields inherited from class org.wallerlab.yoink.adaptive.smooth.SmoothnerImpl

centerOfMassComputer

Constructor Summary

Constructors

Constructor and Description
DensitySmoothner(SmoothFunction smoothFunction) the constructor of DensitySmoothner with specified smooth function.

Method Summary

Modifier and Type	Method and Description
protected void	getOriginalMinAndMax(java.util.List<java.lang.Double> smoothParameters, java.util.Map<JobParameter,java.lang.Object> parameters)
protected void	getProperSmoothParameters(java.util.Set<Molecule> qmCoreMolecules, java.util.List<java.lang.Double> smoothParameters, Molecule molecule)

Methods inherited from class org.wallerlab.yoink.adaptive.smooth.SmoothnerImpl

loopOverAllBufferMolecules, smooth

Methods inherited from class java.lang.Object

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

Constructor Detail

DensitySmoothner

public DensitySmoothner(SmoothFunction smoothFunction)

the constructor of DensitySmoothner with specified smooth function. in the smooth function the variable will be electronic density

Parameters:

smoothFunction - -the specified function for smoothing, and density value is the variable

Method Detail

getProperSmoothParameters

protected void getProperSmoothParameters(java.util.Set<Molecule> qmCoreMolecules,
                                         java.util.List<java.lang.Double> smoothParameters,
                                         Molecule molecule)

Specified by:

getProperSmoothParameters in class SmoothnerImpl

getOriginalMinAndMax

protected void getOriginalMinAndMax(java.util.List<java.lang.Double> smoothParameters,
                                    java.util.Map<JobParameter,java.lang.Object> parameters)

Specified by:

getOriginalMinAndMax in class SmoothnerImpl