10 #ifndef _GRID3D_H_20050124_1113
11 #define _GRID3D_H_20050124_1113
16 class DiscreteValueVect;
28 const char *
message ()
const {
return _msg.c_str(); };
40 virtual void setVal(
const Point3D &point,
unsigned int val) = 0;
43 virtual unsigned int getVal(
unsigned int pointId)
const = 0;
44 virtual void setVal(
unsigned int pointId,
unsigned int val) = 0;
46 virtual unsigned int getSize()
const = 0;
const char * message() const
get the error message
virtual unsigned int getSize() const =0
virtual void setVal(const Point3D &point, unsigned int val)=0
virtual const RDKit::DiscreteValueVect * getOccupancyVect() const =0
virtual int getVal(const Point3D &point) const =0
virtual int getGridPointIndex(const Point3D &point) const =0
GridException(const std::string msg)
construct with an error message
Virtual base class for a grid object.
a class for efficiently storing vectors of discrete values
Includes a bunch of functionality for handling Atom and Bond queries.
virtual Point3D getGridPointLoc(unsigned int pointId) const =0
GridException(const char *msg)
construct with an error message