org.wallerlab.yoink.adaptive.smooth.smoothfunction

Class BuloSmoothFunction

java.lang.Object

org.wallerlab.yoink.adaptive.smooth.smoothfunction.BuloSmoothFunction

All Implemented Interfaces:

SmoothFunction

@Service(value="buloSmoothFunction")
public class BuloSmoothFunction
extends java.lang.Object
implements SmoothFunction

this class is for smooth function used in DAS.

Constructor Summary

Constructors

Constructor and Description
BuloSmoothFunction()

Method Summary

Modifier and Type	Method and Description
double	evaluate(double currentValue, double min, double max) this smooth function is used in difference-based adaptive solvation(DAS) method.

Methods inherited from class java.lang.Object

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

Constructor Detail

BuloSmoothFunction

public BuloSmoothFunction()

Method Detail

evaluate

public double evaluate(double currentValue,
                       double min,
                       double max)

this smooth function is used in difference-based adaptive solvation(DAS) method. for details please see: "Toward a practical method for adaptive QM/MM simulations." Journal of Chemical Theory and Computation 5.9 (2009): 2212-2221.

Specified by:

evaluate in interface SmoothFunction

Parameters:

currentValue - , currentValue(variable) in smooth function

min - , minimum value in smooth function

max - , maximum value in smooth function

Returns:

smooth factor