RDKit
Open-source cheminformatics and machine learning.
Snapshot.h
Go to the documentation of this file.
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//
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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 <
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(NULL), d_energy(energy), d_pos(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
point.h
RDKit::Snapshot::trajectory
const Trajectory * trajectory() const
Definition:
Snapshot.h:39
RDGeom::Point3D
Definition:
point.h:46
RDKit::Trajectory
Definition:
Trajectory.h:21
RDKit::Snapshot::Snapshot
Snapshot(boost::shared_array< double > pos, double energy=0.0)
Constructor.
Definition:
Snapshot.h:35
RDKit::SnapshotVect
std::vector< Snapshot > SnapshotVect
Definition:
Snapshot.h:19
RDKit
Std stuff.
Definition:
Atom.h:30
RDKit::Snapshot
Definition:
Snapshot.h:25
RDGeom::Point2D
Definition:
point.h:258
RDKIT_TRAJECTORY_EXPORT
#define RDKIT_TRAJECTORY_EXPORT
Definition:
export.h:697
RDKit::Snapshot::setEnergy
void setEnergy(double energy)
Sets the energy for this Snapshot.
Definition:
Snapshot.h:56
RDKit::Snapshot::getEnergy
double getEnergy() const
Definition:
Snapshot.h:52
export.h
GraphMol
Trajectory
Snapshot.h
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