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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 *
what() const noexcept
override {
return _msg.c_str(); };
30 const char *
message() const noexcept {
return what(); };
46 virtual unsigned int getVal(
unsigned int pointId)
const = 0;
47 virtual void setVal(
unsigned int pointId,
unsigned int val) = 0;
const char * message() const noexcept
virtual unsigned int getVal(unsigned int pointId) const =0
virtual int getVal(const Point3D &point) const =0
GridException(const std::string &msg)
construct with an error message
virtual const RDKit::DiscreteValueVect * getOccupancyVect() const =0
virtual void setVal(const Point3D &point, unsigned int val)=0
#define RDKIT_RDGEOMETRYLIB_EXPORT
virtual unsigned int getSize() const =0
~GridException() noexcept
a class for efficiently storing vectors of discrete values
Virtual base class for a grid object.
virtual int getGridPointIndex(const Point3D &point) const =0
virtual void setVal(unsigned int pointId, unsigned int val)=0
const char * what() const noexcept override
get the error message
virtual Point3D getGridPointLoc(unsigned int pointId) const =0
GridException(const char *msg)
construct with an error message