OBScoreGrid Class Reference

A base class for scoring docking interactions between multiple molecules. More...

#include <openbabel/grid.h>

List of all members.

Public Member Functions
	OBScoreGrid (void)
virtual	~OBScoreGrid (void)
void	SetVerbose (bool v)
void	SetType (score_t type)
score_t	GetType (void)
virtual void	Clear (void)
virtual double	Eval (double *)
virtual double	Eval (OBMol &mol)
virtual void	Init (OBMol &, OBMol &, std::string &, double)
virtual void	Setup (OBMol &)
virtual void	Setup (OBMol &, std::vector< int > &)
virtual void	Setup (std::vector< int > &)
virtual void	Config (std::string)
virtual bool	Read (std::string)
virtual bool	Write (std::string)
virtual vector3	Center ()
virtual vector3	CenterMol (OBMol &)
Public Attributes
double	score
Protected Attributes
score_t	gridtype
bool	verbose

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Detailed Description

A base class for scoring docking interactions between multiple molecules.

Deprecated:

Will disappear in future versions. Use your own code.

---

Constructor & Destructor Documentation

OBScoreGrid

(

void

)

[inline]

virtual ~OBScoreGrid

(

void

)

[inline, virtual]

---

Member Function Documentation

void SetVerbose

(

bool

v )

[inline]

void SetType

(

score_t

type )

[inline]

score_t GetType

(

void

)

[inline]

virtual void Clear

(

void

)

[inline, virtual]

virtual double Eval

(

double *

)

[inline, virtual]

virtual double Eval

(

OBMol &

mol )

[inline, virtual]

Referenced by OBScoreGrid::Eval().

virtual void Init	(	OBMol &	,
		OBMol &	,
		std::string &	,
		double
	)		[inline, virtual]

virtual void Setup

(

OBMol &

)

[inline, virtual]

virtual void Setup	(	OBMol &	,
		std::vector< int > &
	)		[inline, virtual]

virtual void Setup

(

std::vector< int > &

)

[inline, virtual]

virtual void Config

(

std::string

)

[inline, virtual]

virtual bool Read

(

std::string

)

[inline, virtual]

virtual bool Write

(

std::string

)

[inline, virtual]

virtual vector3 Center

(

)

[inline, virtual]

virtual vector3 CenterMol

(

OBMol &

)

[inline, virtual]

---

Member Data Documentation

score_t gridtype [protected]

bool verbose [protected]

double score

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

• grid.h