OBConformerScore Class Reference
[Conformer Searching]

Interface used by OBConformerSearch for scoring conformers. More...

#include <openbabel/conformersearch.h>

Inheritance diagram for OBConformerScore:
OBEnergyConformerScore OBRMSDConformerScore

List of all members.

Public Types

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

Public Member Functions

virtual Preferred GetPreferred ()=0
virtual Convergence GetConvergence ()=0
virtual double Score (OBMol &mol, unsigned int index, const RotorKeys &keys, const std::vector< double * > &conformers)=0

Detailed Description

Interface used by OBConformerSearch for scoring conformers.

The OBConformerScore class defines an interface to assign scores to conformers. This class is used by OBConformerSearch to make the class flexible. A higher score means the conformer with index is more favourable. A typical example is the force field energy to find the lowest energy conformer (note: the energy is not directly usable as score since lower values are better). Another example is to use some measure of diversity (e.g. RMSD) to generate a diverse set of conformers.

Since:
2.3

Member Enumeration Documentation

enum Preferred

Conformer scores can be preferably high or low.

Enumerator:
HighScore 
LowScore 

Convergence criteria used.

Enumerator:
Highest 
Lowest 
Sum 
Average 

Member Function Documentation

virtual Preferred GetPreferred (  ) [pure virtual]

Preferred order for subclass scoring function.

Implemented in OBRMSDConformerScore, and OBEnergyConformerScore.

virtual Convergence GetConvergence (  ) [pure virtual]

Convergence criteria for subclass scoring function.

Implemented in OBRMSDConformerScore, and OBEnergyConformerScore.

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

Score an individual conformer specified by index.

Implemented in OBRMSDConformerScore, and OBEnergyConformerScore.


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