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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef _GRID3D_H_20050124_1113
12 #define _GRID3D_H_20050124_1113
17 class DiscreteValueVect;
29 const char *
message()
const {
return _msg.c_str(); };
40 virtual int getGridPointIndex(
const Point3D &point)
const = 0;
41 virtual int getVal(
const Point3D &point)
const = 0;
42 virtual void setVal(
const Point3D &point,
unsigned int val) = 0;
44 virtual Point3D getGridPointLoc(
unsigned int pointId)
const = 0;
45 virtual unsigned int getVal(
unsigned int pointId)
const = 0;
46 virtual void setVal(
unsigned int pointId,
unsigned int val) = 0;
48 virtual unsigned int getSize()
const = 0;
GridException(const std::string &msg)
construct with an error message
#define RDKIT_RDGEOMETRYLIB_EXPORT
a class for efficiently storing vectors of discrete values
Virtual base class for a grid object.
const char * message() const
get the error message
GridException(const char *msg)
construct with an error message