org.wallerlab.yoink.adaptive.smooth.smoothfunction

Class BrooksSmoothFunction

java.lang.Object

org.wallerlab.yoink.adaptive.smooth.smoothfunction.BrooksSmoothFunction

All Implemented Interfaces:

SmoothFunction

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

this class is smooth function used in Hot-spot. the original smooth function is from: "CHARMM: A program for macromolecular energy, minimization, and dynamics calculations"

Constructor Summary

Constructors

Constructor and Description
BrooksSmoothFunction()

Method Summary

Modifier and Type	Method and Description
double	evaluate(double currentValue, double min, double max) this smooth function is used in hot-spot method.

Methods inherited from class java.lang.Object

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

Constructor Detail

BrooksSmoothFunction

public BrooksSmoothFunction()

Method Detail

evaluate

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

this smooth function is used in hot-spot method. for details please see: "A QM/MM simulation method applied to the solution of Li+ in liquid ammonia." Chemical physics 211.1 (1996): 313-323.

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