OBRMSDConformerScore Class Reference

#include <openbabel/conformersearch.h>

Inheritance diagram for OBRMSDConformerScore:

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 RMSD conformer scoring class.

Score conformers by the RMSD between the conformer with specified index and the closest conformer. This results in a diverse set of conformers.

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

Member Function Documentation

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