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 
16 namespace RDKit {
17 class DiscreteValueVect;
18 }
19 namespace RDGeom {
20 class Point3D;
21 
22 class RDKIT_RDGEOMETRYLIB_EXPORT GridException : public std::exception {
23  public:
24  //! construct with an error message
25  GridException(const char *msg) : _msg(msg){};
26  //! construct with an error message
27  GridException(const std::string &msg) : _msg(msg){};
28  //! get the error message
29  const char *message() const { return _msg.c_str(); };
30  ~GridException() throw(){};
31 
32  private:
33  std::string _msg;
34 };
35 
36 //! Virtual base class for a grid object
38  public:
39  virtual ~Grid3D(){};
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;
43 
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;
47 
48  virtual unsigned int getSize() const = 0;
49 
50  virtual const RDKit::DiscreteValueVect *getOccupancyVect() const = 0;
51 };
52 } // namespace RDGeom
53 
54 #endif
RDGeom::Grid3D::~Grid3D
virtual ~Grid3D()
Definition: Grid3D.h:39
RDGeom::GridException
Definition: Grid3D.h:22
RDGeom
Definition: TorsionAngleM6.h:20
RDGeom::Point3D
Definition: point.h:46
RDGeom::GridException::GridException
GridException(const std::string &msg)
construct with an error message
Definition: Grid3D.h:27
RDKIT_RDGEOMETRYLIB_EXPORT
#define RDKIT_RDGEOMETRYLIB_EXPORT
Definition: export.h:515
RDGeom::GridException::~GridException
~GridException()
Definition: Grid3D.h:30
RDKit::DiscreteValueVect
a class for efficiently storing vectors of discrete values
Definition: DiscreteValueVect.h:24
RDGeom::Grid3D
Virtual base class for a grid object.
Definition: Grid3D.h:37
RDKit
Std stuff.
Definition: Atom.h:30
RDGeom::GridException::message
const char * message() const
get the error message
Definition: Grid3D.h:29
RDGeom::GridException::GridException
GridException(const char *msg)
construct with an error message
Definition: Grid3D.h:25
export.h