org.wallerlab.yoink.density.service.densityProperties

Class DensityOverlapRegionsIndicatorComputer

java.lang.Object

org.wallerlab.yoink.density.service.densityProperties.SilvaDensityComputer

org.wallerlab.yoink.density.service.densityProperties.DensityOverlapRegionsIndicatorComputer

All Implemented Interfaces:

Computer<java.lang.Double,DensityPoint>

@Service
public class DensityOverlapRegionsIndicatorComputer
extends SilvaDensityComputer

This class is to get the density overlap regions indicator(DORI) value of a grid point. For DORI,see:De Silva, Piotr, and Clémence Corminboeuf. "Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap." Journal of chemical theory and computation 10.9 (2014): 3745-3756.

Constructor Summary

Constructors

Constructor and Description
DensityOverlapRegionsIndicatorComputer()

Method Summary

Modifier and Type	Method and Description
protected double	getSilvaValue(DensityPoint densityPoint, double doriValue) calculate dori value of a grid point

Methods inherited from class org.wallerlab.yoink.density.service.densityProperties.SilvaDensityComputer

calculate, calculateSilvaValue, loopOverHessian

Methods inherited from class java.lang.Object

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

Constructor Detail

DensityOverlapRegionsIndicatorComputer

public DensityOverlapRegionsIndicatorComputer()

Method Detail

getSilvaValue

protected double getSilvaValue(DensityPoint densityPoint,
                               double doriValue)

calculate dori value of a grid point

Overrides:

getSilvaValue in class SilvaDensityComputer

Parameters:

densityPoint - -DensityPoint

doriValue - , pre-calculated

Returns:

doriValue, final-calculated