OBEnergyConformerScore Class Reference
[Conformer Searching]

A lowest energy conformer scoring class. More...

#include <openbabel/conformersearch.h>

Inheritance diagram for OBEnergyConformerScore:

List of all members.

Public Types

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

Public Member Functions

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

enum Preferred [inherited]

Conformer scores can be preferably high or low.

Enumerator:
HighScore 
LowScore 
enum Convergence [inherited]

Convergence criteria used.

Enumerator:
Highest 
Lowest 
Sum 
Average 

Member Function Documentation

Preferred GetPreferred (  )  [inline, virtual]

Preferred order for subclass scoring function.

Implements OBConformerScore.

Convergence GetConvergence (  )  [inline, virtual]

Convergence criteria for subclass scoring function.

Implements OBConformerScore.

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:
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