OBMinimizingEnergyConformerScore Class Reference

#include <openbabel/conformersearch.h>

Inheritance diagram for OBMinimizingEnergyConformerScore:

Public Types
enum	Preferred { HighScore, LowScore }
enum	Convergence { Highest, Lowest, Sum, Average }

Public Member Functions
	OBMinimizingEnergyConformerScore ()
long unsigned int	GetNbEnergyCompute ()
long unsigned int	GetNbEnergyRequest ()
Preferred	GetPreferred ()
Convergence	GetConvergence ()
double	Score (OBMol &mol, unsigned int index, const RotorKeys &keys, const std::vector< double *> &conformers)

Detailed Description

A lowest energy conformer scoring class (after minimization)

Since

2.4

Member Enumeration Documentation

Preferred

enum Preferred

inherited

Conformer scores can be preferably high or low.

Enumerator
HighScore
LowScore

Convergence

enum Convergence

inherited

Convergence criteria used.

Enumerator
Highest
Lowest
Sum
Average

Constructor & Destructor Documentation

OBMinimizingEnergyConformerScore()

OBMinimizingEnergyConformerScore ( )

inline

Member Function Documentation

GetNbEnergyCompute()

long unsigned int GetNbEnergyCompute ( )

inline

GetNbEnergyRequest()

long unsigned int GetNbEnergyRequest ( )

inline

GetPreferred()

Preferred GetPreferred ( )

inlinevirtual

Preferred order for subclass scoring function.

Implements OBConformerScore.

GetConvergence()

Convergence GetConvergence ( )

inlinevirtual

Convergence criteria for subclass scoring function.

Implements OBConformerScore.

Score()

double Score ( OBMol &  mol, unsigned int  index, const RotorKeys &  keys, const std::vector< double *> &  conformers  )

virtual

Score an individual conformer specified by index.

Implements OBConformerScore.

---

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

• conformersearch.h
• conformersearch.cpp