RDKit: Grid3D.h Source File

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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 #ifndef _GRID3D_H_20050124_1113
11 #define _GRID3D_H_20050124_1113
12 #include <exception>
13 #include <string>
14
15 namespace RDKit {
16 class DiscreteValueVect;
17 }
18 namespace RDGeom {
19 class Point3D;
20
21 class GridException : public std::exception {
22 public:
23 //! construct with an error message
24 GridException(const char *msg) : _msg(msg){};
25 //! construct with an error message
26 GridException(const std::string &msg) : _msg(msg){};
27 //! get the error message
28 const char *message() const { return _msg.c_str(); };
29 ~GridException() throw(){};
30
31 private:
32 std::string _msg;
33 };
34
35 //! Virtual base class for a grid object
36 class Grid3D {
37 public:
38 virtual ~Grid3D(){};
39 virtual int getGridPointIndex(const Point3D &point) const = 0;
40 virtual int getVal(const Point3D &point) const = 0;
41 virtual void setVal(const Point3D &point, unsigned int val) = 0;
42
43 virtual Point3D getGridPointLoc(unsigned int pointId) const = 0;
44 virtual unsigned int getVal(unsigned int pointId) const = 0;
45 virtual void setVal(unsigned int pointId, unsigned int val) = 0;
46
47 virtual unsigned int getSize() const = 0;
48
49 virtual const RDKit::DiscreteValueVect *getOccupancyVect() const = 0;
50 };
51 }
52
53 #endif
RDGeom::GridException::message
const char * message() const
get the error message
Definition: Grid3D.h:28
RDGeom::GridException::~GridException
~GridException()
Definition: Grid3D.h:29
RDGeom::GridException::GridException
GridException(const std::string &msg)
construct with an error message
Definition: Grid3D.h:26
RDGeom::GridException
Definition: Grid3D.h:21
RDGeom::Grid3D
Virtual base class for a grid object.
Definition: Grid3D.h:36
RDKit::DiscreteValueVect
a class for efficiently storing vectors of discrete values
Definition: DiscreteValueVect.h:23
RDGeom::Grid3D::~Grid3D
virtual ~Grid3D()
Definition: Grid3D.h:38
RDKit
Std stuff.
Definition: Atom.h:29
RDGeom::Point3D
Definition: point.h:45
RDGeom::GridException::GridException
GridException(const char *msg)
construct with an error message
Definition: Grid3D.h:24
RDGeom
Definition: TorsionAngleM6.h:19