PROFASI
Version 1.5
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A restraint energy term based on dihedral angles. More...
#include <DihedralRestraints.hh>
Public Member Functions | |
DihedralRestraints () | |
Default constructor. | |
void | set_pars (std::string xmlfilename) |
Set parameters from an XML file. | |
double | evaluate () |
double | deltaE (Update *up) |
do a new delta calculation optimized for the given kind of update | |
void | rangeEstimate (double &x1, double &x2) |
Estimate a range in which values of this observable are expected. | |
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void | Connect (Population *pl) |
Connect the energy term with one population. | |
void | refresh () |
Overrides the virtual member from the Observable class. | |
double | value () |
return result from last calculation | |
double | deltaE () |
return result from the last energy change calculation | |
double | delta (Update *) |
Quick estimate of the change in an Observable due to an update. | |
virtual double | deltaEwithlimit (Update *updt, double maxde) |
Calculate energy change for an update, but with a stop condition. | |
virtual void | Accept (Update *) |
Accept a proposed update. | |
virtual void | Revert (Update *) |
Reject a proposed update. | |
int | init_obs () |
All observables must implement one initialize routine. | |
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void | set (std::string cmd) |
Give the object an instruction to process during initialization. | |
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. | |
This term provides a way insert an arbitrary energy term that is purely a function of dihedral angles. The term can be inserted using the settings file or the command line. What angles and what functional form to use can be configured with an XML file read in at run time. Efficient delta calculations for this energy term are trivial. How to use this class to restrain simulations is described in Restraining simulations with a torsional angle potential .
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virtual |
do a new ab initio calculation
Reimplemented from prf::Energy.
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virtual |
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::Energy.