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]

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

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