RDKit: Snapshot.h Source File

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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 #ifndef __RD_SNAPSHOT_H__
12 #define __RD_SNAPSHOT_H__
13 #include <Geometry/point.h>
14 #include <boost/shared_array.hpp>
15
16 namespace RDKit {
17 class Snapshot;
18 class Trajectory;
19 typedef std::vector<Snapshot> SnapshotVect;
20 }
21
22 namespace RDKit {
23
24 class Snapshot {
25 friend class Trajectory;
26 public:
27 /*! \brief Constructor
28 \param pos is a pointer to an array of (numPoints * dimension) doubles;
29 numPoints and dimension must match the Trajectory which is going to
30 contain this Snapshot
31 \param energy is the energy associated with this set of coordinates
32 */
33 Snapshot(boost::shared_array<double> pos, double energy = 0.0) :
34 d_trajectory(NULL),
35 d_energy(energy),
36 d_pos(pos) {}
37 /*! \return a const pointer to the parent Trajectory
38 */
39 const Trajectory *trajectory() const {
40 return d_trajectory;
41 }
42 /*! \param pointNum is the atom number whose coordinates will be retrieved
43 \return the coordinates at pointNum as a Point2D object;
44 requires the Trajectory dimension to be == 2
45 */
46 RDGeom::Point2D getPoint2D(unsigned int pointNum) const;
47 /*! \param pointNum is the atom number whose coordinates will be retrieved
48 \return the coordinates at pointNum as a Point3D object;
49 requires the Trajectory dimension to be >= 2
50 */
51 RDGeom::Point3D getPoint3D(unsigned int pointNum) const;
52 /*! \return the energy for this Snapshot
53 */
54 double getEnergy() const {
55 return d_energy;
56 };
57 /*! \brief Sets the energy for this Snapshot
58 \param energy the energy value assigned to this Snapshot
59 */
60 void setEnergy(double energy) {
61 d_energy = energy;
62 }
63 private:
64 // Pointer to the parent Trajectory object
65 const Trajectory *d_trajectory;
66 // Energy for this set of coordinates
67 double d_energy;
68 // shared array to Snapshot coordinates
69 boost::shared_array<double> d_pos;
70 };
71
72 }
73 #endif
RDKit::Snapshot::getEnergy
double getEnergy() const
Definition: Snapshot.h:54
RDKit::Snapshot
Definition: Snapshot.h:24
point.h
RDGeom::Point2D
Definition: point.h:254
RDKit::Snapshot::Snapshot
Snapshot(boost::shared_array< double > pos, double energy=0.0)
Constructor.
Definition: Snapshot.h:33
RDKit::Snapshot::getPoint3D
RDGeom::Point3D getPoint3D(unsigned int pointNum) const
RDKit
Std stuff.
Definition: Atom.h:29
RDKit::Snapshot::setEnergy
void setEnergy(double energy)
Sets the energy for this Snapshot.
Definition: Snapshot.h:60
RDKit::SnapshotVect
std::vector< Snapshot > SnapshotVect
Definition: Snapshot.h:18
RDGeom::Point3D
Definition: point.h:45
RDKit::Trajectory
Definition: Trajectory.h:20
RDKit::Snapshot::getPoint2D
RDGeom::Point2D getPoint2D(unsigned int pointNum) const
RDKit::Snapshot::trajectory
const Trajectory * trajectory() const
Definition: Snapshot.h:39