Open Babel  3.0
Public Types | Public Member Functions | List of all members
OBEnergyConformerScore Class Reference

#include <openbabel/conformersearch.h>

Inheritance diagram for OBEnergyConformerScore:
OBConformerScore

Public Types

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

Public Member Functions

 OBEnergyConformerScore ()
 
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.

Since
2.3

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

◆ OBEnergyConformerScore()

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: