PROFASI
Version 1.5
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Simple harmonic potential well for arbitrary variable. More...
#include <RestraintFunction.hh>
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. | |
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.
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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.
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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.