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70 lines
2.2 KiB
C++
70 lines
2.2 KiB
C++
//
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// Copyright (C) 2003-2016 Sereina Riniker, Paolo Tosco
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/export.h>
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#ifndef __RD_SNAPSHOT_H__
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#define __RD_SNAPSHOT_H__
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#include <utility>
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#include <Geometry/point.h>
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#include <boost/shared_array.hpp>
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namespace RDKit {
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class Snapshot;
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class Trajectory;
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typedef std::vector<Snapshot> SnapshotVect;
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} // namespace RDKit
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namespace RDKit {
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class RDKIT_TRAJECTORY_EXPORT Snapshot {
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friend class Trajectory;
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public:
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/*! \brief Constructor
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\param pos is a pointer to an array of (numPoints * dimension) doubles;
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numPoints and dimension must match the Trajectory which is going to
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contain this Snapshot
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\param energy is the energy associated with this set of coordinates
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*/
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Snapshot(boost::shared_array<double> pos, double energy = 0.0)
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: d_trajectory(nullptr), d_energy(energy), d_pos(std::move(pos)) {}
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/*! \return a const pointer to the parent Trajectory
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*/
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const Trajectory *trajectory() const { return d_trajectory; }
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/*! \param pointNum is the atom number whose coordinates will be retrieved
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\return the coordinates at pointNum as a Point2D object;
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requires the Trajectory dimension to be == 2
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*/
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RDGeom::Point2D getPoint2D(unsigned int pointNum) const;
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/*! \param pointNum is the atom number whose coordinates will be retrieved
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\return the coordinates at pointNum as a Point3D object;
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requires the Trajectory dimension to be >= 2
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*/
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RDGeom::Point3D getPoint3D(unsigned int pointNum) const;
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/*! \return the energy for this Snapshot
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*/
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double getEnergy() const { return d_energy; }
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/*! \brief Sets the energy for this Snapshot
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\param energy the energy value assigned to this Snapshot
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*/
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void setEnergy(double energy) { d_energy = energy; }
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private:
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// Pointer to the parent Trajectory object
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const Trajectory *d_trajectory;
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// Energy for this set of coordinates
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double d_energy;
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// shared array to Snapshot coordinates
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boost::shared_array<double> d_pos;
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};
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} // namespace RDKit
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#endif
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