RDKit
Open-source cheminformatics and machine learning.
Snapshot.h
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1 //
2 // Copyright (C) 2003-2016 Sereina Riniker, Paolo Tosco
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 
11 #include <RDGeneral/export.h>
12 #ifndef __RD_SNAPSHOT_H__
13 #define __RD_SNAPSHOT_H__
14 #include <utility>
15 #include <Geometry/point.h>
16 #include <boost/shared_array.hpp>
17 
18 namespace RDKit {
19 class Snapshot;
20 class Trajectory;
21 typedef std::vector<Snapshot> SnapshotVect;
22 } // namespace RDKit
23 
24 namespace RDKit {
25 
27  friend class Trajectory;
28 
29  public:
30  /*! \brief Constructor
31  \param pos is a pointer to an array of (numPoints * dimension) doubles;
32  numPoints and dimension must match the Trajectory which is going to
33  contain this Snapshot
34  \param energy is the energy associated with this set of coordinates
35  */
36  Snapshot(boost::shared_array<double> pos, double energy = 0.0)
37  : d_trajectory(nullptr), d_energy(energy), d_pos(std::move(pos)) {}
38  /*! \return a const pointer to the parent Trajectory
39  */
40  const Trajectory *trajectory() const { return d_trajectory; }
41  /*! \param pointNum is the atom number whose coordinates will be retrieved
42  \return the coordinates at pointNum as a Point2D object;
43  requires the Trajectory dimension to be == 2
44  */
45  RDGeom::Point2D getPoint2D(unsigned int pointNum) const;
46  /*! \param pointNum is the atom number whose coordinates will be retrieved
47  \return the coordinates at pointNum as a Point3D object;
48  requires the Trajectory dimension to be >= 2
49  */
50  RDGeom::Point3D getPoint3D(unsigned int pointNum) const;
51  /*! \return the energy for this Snapshot
52  */
53  double getEnergy() const { return d_energy; }
54  /*! \brief Sets the energy for this Snapshot
55  \param energy the energy value assigned to this Snapshot
56  */
57  void setEnergy(double energy) { d_energy = energy; }
58 
59  private:
60  // Pointer to the parent Trajectory object
61  const Trajectory *d_trajectory;
62  // Energy for this set of coordinates
63  double d_energy;
64  // shared array to Snapshot coordinates
65  boost::shared_array<double> d_pos;
66 };
67 
68 } // namespace RDKit
69 #endif
Snapshot(boost::shared_array< double > pos, double energy=0.0)
Constructor.
Definition: Snapshot.h:36
double getEnergy() const
Definition: Snapshot.h:53
const Trajectory * trajectory() const
Definition: Snapshot.h:40
void setEnergy(double energy)
Sets the energy for this Snapshot.
Definition: Snapshot.h:57
RDGeom::Point3D getPoint3D(unsigned int pointNum) const
RDGeom::Point2D getPoint2D(unsigned int pointNum) const
#define RDKIT_TRAJECTORY_EXPORT
Definition: export.h:489
Std stuff.
Definition: Abbreviations.h:18
std::vector< Snapshot > SnapshotVect
Definition: Snapshot.h:20