OBScoreGrid Class Reference

#include <openbabel/grid.h>

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

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()

OBScoreGrid ( void  )

inline

~OBScoreGrid()

virtual ~OBScoreGrid ( void  )

inlinevirtual

Member Function Documentation

SetVerbose()

void SetVerbose ( bool  v )

inline

SetType()

void SetType ( score_t  type )

inline

GetType()

score_t GetType ( void  )

inline

Clear()

virtual void Clear ( void  )

inlinevirtual

Eval() [1/2]

virtual double Eval ( double *  )

inlinevirtual

Eval() [2/2]

virtual double Eval ( OBMol &  mol )

inlinevirtual

Referenced by OBScoreGrid::Eval().

Init()

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

inlinevirtual

Setup() [1/3]

virtual void Setup ( OBMol &  )

inlinevirtual

Setup() [2/3]

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

inlinevirtual

Setup() [3/3]

virtual void Setup ( std::vector< int > &  )

inlinevirtual

Config()

virtual void Config ( std::string  )

inlinevirtual

Read()

virtual bool Read ( std::string  )

inlinevirtual

Write()

virtual bool Write ( std::string  )

inlinevirtual

Center()

virtual vector3 Center ( )

inlinevirtual

CenterMol()

virtual vector3 CenterMol ( OBMol &  )

inlinevirtual

Member Data Documentation

gridtype

score_t gridtype

protected

verbose

bool verbose

protected

score

double score

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

• grid.h