PROFASI
Version 1.5
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A single side chain Chi angle as an observable. More...
#include <PhiPsiChi.hh>
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. | |
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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. | |
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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. | |
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.
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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.