#include <Energy.hh>
Inherits prf::Observable.
Inherited by prf::Bias, prf::ExVol, prf::HBMM, prf::HBMS, prf::Hydrophobicity, and prf::LocExVol.
Inheritance diagram for prf::Energy:
Public Member Functions | |
| virtual void | Connect (Population *pl) |
| Connect the energy term with one population. | |
| void | refresh (int curT) |
| Over-rides the virtual member from the Observable class. | |
| double | value () |
| return result from last calculation | |
| virtual double | evaluate () |
| do a new ab initio calculation | |
| virtual double | deltaE (Update *) |
| Calculate change in energy for a given update. | |
| virtual double | deltaEwithlimit (Update *, double) |
| Like deltaE, but stop if change exceeds a given limit. | |
| virtual void | Accept (Update *) |
| Accept a proposed update. | |
| virtual void | Revert (Update *) |
| Reject a proposed update. | |
| virtual void | rangeEstimate (double &x1, double &x2) |
| Estimate a range in which values of this observable are expected. | |
| void prf::Energy::Accept | ( | Update * | ) | [virtual] |
PROFASI uses many local contribution matrices and backup variables to quickly evaluate the change caused to any energy term by a given update. Those backup variables and the contribution matrices need to be kept in sync with the current system configuration. So, each energy class has an accept and a reject method, which are called when an update is accepted or rejected. What is done inside these functions depends on the energy term and optimization trick used therein.
Reimplemented in prf::Bias, prf::ExVol, prf::HBMM, prf::HBMS, prf::Hydrophobicity, and prf::LocExVol.
| void prf::Energy::rangeEstimate | ( | double & | x1, | |
| double & | x2 | |||
| ) | [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::Observable.
Reimplemented in prf::Bias, prf::ExVol, prf::HBMM, prf::HBMS, prf::Hydrophobicity, and prf::LocExVol.