prf::Chi Class Reference

A single side chain Chi angle as an observable. More...

#include <PhiPsiChi.hh>

Inheritance diagram for prf::Chi:

Public Member Functions
void	set_protein (Protein *pr)
	attach to one protein
void	set_aa (int i)
	attach to one amino acid
void	bind_to_dof (int i)
	specify which side chain angle
double	evaluate ()
	Actual calculation of the value of the observable.
void	rangeEstimate (double &xmin, double &xmax)
	Estimate a range in which values of this observable are expected.
Public Member Functions inherited from prf::Observable
void	set (std::string cmd)
	Give the object an instruction to process during initialization.
virtual int	init_obs ()
	All observables must implement one initialize routine.
virtual void	refresh ()
	Necessary before an observable value is used.
virtual double	delta (Update *u)
	Quick estimate of the change in an Observable due to an update.
double	operator() ()
	Retrieve the value of the observable.
double	Value ()
	Retrieve the value of the observable.
void	disable_stats ()
	Stop collecting statistical data like averages and histograms.
void	enable_stats ()
	Start collecting statistical data like averages and histograms.
Public Member Functions inherited from prf::Named
	Named ()
	Create an object with name "unnamed".
	Named (const char *st)
	Create an object with name st given as a C string.
	Named (std::string st)
	Create an object with a name given as a string.
std::string	Name () const
	Retrive the name of an object.
void	Name (std::string gnm)
	Assign a new name to an object.

Detailed Description

Useful when behaviour of individual degrees of freedom are interesting. The only occasion when we used them was when we made maps for the Ramachandran angles from our model for all amino acids.

Member Function Documentation

void prf::Chi::rangeEstimate ( double &  x1, double &  x2  )

inlinevirtual

The default is between 0 and 1. So, for observables with values always between 0 and 1, you need not over-write this virtual function. Sometimes the observable will have a different fixed range, determined by its definition. Sometimes the range can not be determined perfectly. In such a case, let this function just return something reasonable.

Reimplemented from prf::Observable.

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

• model/Observables/PhiPsiChi.hh