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

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]

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

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