PROFASI  Version 1.5
Public Member Functions | List of all members
prf::RestraintFunction Class Reference

Simple harmonic potential well for arbitrary variable. More...

#include <RestraintFunction.hh>

Inheritance diagram for prf::RestraintFunction:
Inheritance graph
[legend]

Public Member Functions

 RestraintFunction ()
 Default constructor.
 
virtual int set_pars (prf_xml::XML_Node *pars)
 Set parameters form an XML node.
 
virtual double operator() (double x)
 Evaluate the function for a given value of the coordinate.
 
virtual double estimate_max (double scale_large)
 Estimate a maximum based on some "large" scale.
 
virtual double estimate_min ()
 Estimate a minimum.
 

Detailed Description

The base class restraint function implements the interface used by all other restraint types. But it also provides a useful restraint function itself: a harmonic oscillator potential (quadratic). There are two adjustable parameters: mean and overall weight.

Member Function Documentation

double RestraintFunction::estimate_min ( )
virtual

The default value 0 is convenient for most cases. When the variable is at its mean location, the function should be 0, otherwise it should be some positive value.

int RestraintFunction::set_pars ( prf_xml::XML_Node pars)
virtual

The node must be called parameters . It must have a field called mean and another called weight. These fields are inheritted by all other restraint functions, so they don't need their own.

Reimplemented in prf::CircularNormal, prf::GaussianRestraint, prf::FlattenedPL, and prf::PowerLawRestraint.


The documentation for this class was generated from the following files:

PROFASI: Protein Folding and Aggregation Simulator, Version 1.5
© (2005-2016) Anders Irbäck and Sandipan Mohanty
Documentation generated on Mon Jul 18 2016 using Doxygen version 1.8.2