RDKit::Snapshot Class Reference

#include <Snapshot.h>

Public Member Functions
	Snapshot (boost::shared_array< double > pos, double energy=0.0)
	Constructor.
const Trajectory *	trajectory () const
RDGeom::Point2D	getPoint2D (unsigned int pointNum) const
RDGeom::Point3D	getPoint3D (unsigned int pointNum) const
double	getEnergy () const
void	setEnergy (double energy)
	Sets the energy for this Snapshot.

Friends
class	Trajectory

Detailed Description

Definition at line 26 of file Snapshot.h.

Constructor & Destructor Documentation

Snapshot()

RDKit::Snapshot::Snapshot ( boost::shared_array< double > pos, double energy = 0.0 )

inline

Constructor.

Parameters

pos	is a pointer to an array of (numPoints * dimension) doubles; numPoints and dimension must match the Trajectory which is going to contain this Snapshot
energy	is the energy associated with this set of coordinates

Definition at line 36 of file Snapshot.h.

Member Function Documentation

getEnergy()

double RDKit::Snapshot::getEnergy ( ) const

inline

Returns

the energy for this Snapshot

Definition at line 53 of file Snapshot.h.

getPoint2D()

RDGeom::Point2D RDKit::Snapshot::getPoint2D

(

unsigned int

pointNum

)

const

Parameters

pointNum

is the atom number whose coordinates will be retrieved

Returns

the coordinates at pointNum as a Point2D object; requires the Trajectory dimension to be == 2

getPoint3D()

RDGeom::Point3D RDKit::Snapshot::getPoint3D

(

unsigned int

pointNum

)

const

Parameters

pointNum

is the atom number whose coordinates will be retrieved

Returns

the coordinates at pointNum as a Point3D object; requires the Trajectory dimension to be >= 2

setEnergy()

void RDKit::Snapshot::setEnergy ( double energy )

inline

Sets the energy for this Snapshot.

Parameters

energy

the energy value assigned to this Snapshot

Definition at line 57 of file Snapshot.h.

trajectory()

const Trajectory * RDKit::Snapshot::trajectory ( ) const

inline

Returns

a const pointer to the parent Trajectory

Definition at line 40 of file Snapshot.h.

References Trajectory.

Friends And Related Symbol Documentation

Trajectory

friend class Trajectory

friend

Definition at line 27 of file Snapshot.h.

References Trajectory.

Referenced by Trajectory, and trajectory().

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The documentation for this class was generated from the following file:

• Snapshot.h