RDKit
Open-source cheminformatics and machine learning.
Grid3D.h
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1 //
2 // Copyright (C) 2005-2006 Rational Discovery LLC
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #include <RDGeneral/export.h>
11 #ifndef _GRID3D_H_20050124_1113
12 #define _GRID3D_H_20050124_1113
13 #include <exception>
14 #include <string>
15 #include <utility>
16 
17 namespace RDKit {
18 class DiscreteValueVect;
19 }
20 namespace RDGeom {
21 class Point3D;
22 
23 class RDKIT_RDGEOMETRYLIB_EXPORT GridException : public std::exception {
24  public:
25  //! construct with an error message
26  GridException(const char *msg) : _msg(msg) {}
27  //! construct with an error message
28  GridException(std::string msg) : _msg(std::move(msg)) {}
29  //! get the error message
30  const char *what() const noexcept override { return _msg.c_str(); }
31  ~GridException() noexcept override = default;
32 
33  private:
34  std::string _msg;
35 };
36 
37 //! Virtual base class for a grid object
39  public:
40  virtual ~Grid3D() {}
41  virtual int getGridPointIndex(const Point3D &point) const = 0;
42  virtual int getVal(const Point3D &point) const = 0;
43  virtual void setVal(const Point3D &point, unsigned int val) = 0;
44 
45  virtual Point3D getGridPointLoc(unsigned int pointId) const = 0;
46  virtual unsigned int getVal(unsigned int pointId) const = 0;
47  virtual void setVal(unsigned int pointId, unsigned int val) = 0;
48 
49  virtual unsigned int getSize() const = 0;
50 
51  virtual const RDKit::DiscreteValueVect *getOccupancyVect() const = 0;
52 };
53 } // namespace RDGeom
54 
55 #endif
Virtual base class for a grid object.
Definition: Grid3D.h:38
virtual Point3D getGridPointLoc(unsigned int pointId) const =0
virtual const RDKit::DiscreteValueVect * getOccupancyVect() const =0
virtual unsigned int getSize() const =0
virtual int getVal(const Point3D &point) const =0
virtual ~Grid3D()
Definition: Grid3D.h:40
virtual int getGridPointIndex(const Point3D &point) const =0
virtual void setVal(const Point3D &point, unsigned int val)=0
virtual unsigned int getVal(unsigned int pointId) const =0
virtual void setVal(unsigned int pointId, unsigned int val)=0
GridException(const char *msg)
construct with an error message
Definition: Grid3D.h:26
const char * what() const noexcept override
get the error message
Definition: Grid3D.h:30
~GridException() noexcept override=default
GridException(std::string msg)
construct with an error message
Definition: Grid3D.h:28
a class for efficiently storing vectors of discrete values
#define RDKIT_RDGEOMETRYLIB_EXPORT
Definition: export.h:369
Std stuff.
Definition: Abbreviations.h:18