OpenBabel::OBProxGrid

OBProxGrid Class Reference

A grid for determining the proximity of a given point to atoms in an OBMol. More...

#include <grid.h>

List of all members.

Public Member Functions

 OBProxGrid (int gridtype=0)
 ~OBProxGrid ()
void Setup (OBMol &mol, OBMol &box, double cutoff, double resolution=0.5)
void Setup (OBMol &mol, OBMol &box, double cutoff, std::vector< bool > &use, double resolution=0.5)
std::vector< int > * GetProxVector (double, double, double)
std::vector< int > * GetProxVector (double *)
bool LipoGrid ()
bool PolarGrid ()
void SetGridType (int gridtype)
bool PointIsInBox (double x, double y, double z)

Detailed Description

A grid for determining the proximity of a given point to atoms in an OBMol.

Constructor & Destructor Documentation

OBProxGrid ( int  gridtype = 0  )  [inline]

~OBProxGrid (  )  [inline]

Member Function Documentation

void Setup ( OBMol &  mol,
OBMol &  box,
double  cutoff,
double  resolution = 0.5 
)

void Setup ( OBMol &  mol,
OBMol &  box,
double  cutoff,
std::vector< bool > &  use,
double  resolution = 0.5 
)

vector< int > * GetProxVector ( double  ,
double  ,
double   
)

vector< int > * GetProxVector ( double *   ) 

bool LipoGrid (  )  [inline]

bool PolarGrid (  )  [inline]

void SetGridType ( int  gridtype  )  [inline]

bool PointIsInBox ( double  x,
double  y,
double  z 
) [inline]

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