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

A single Ramachandran Psi angle as an observable. More...

#include <PhiPsiChi.hh>

Inheritance diagram for prf::RC_psi:
Inheritance graph

Public Member Functions

void set_protein (Protein *pr)
 attach to a protein
void set_aa (int i)
 attach to one amino acid
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::RC_psi::rangeEstimate ( double &  x1,
double &  x2 

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.

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

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