RDKit
Open-source cheminformatics and machine learning.
RDKit::Snapshot Class Reference

#include <Snapshot.h>

Public Member Functions

 Snapshot (boost::shared_array< double > pos, double energy=0.0)
 Constructor. More...
 
const Trajectorytrajectory () 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. More...
 

Friends

class Trajectory
 

Detailed Description

Definition at line 24 of file Snapshot.h.

Constructor & Destructor Documentation

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

Constructor.

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

Definition at line 33 of file Snapshot.h.

Member Function Documentation

double RDKit::Snapshot::getEnergy ( ) const
inline
Returns
the energy for this Snapshot

Definition at line 54 of file Snapshot.h.

RDGeom::Point2D RDKit::Snapshot::getPoint2D ( unsigned int  pointNum) const
Parameters
pointNumis the atom number whose coordinates will be retrieved
Returns
the coordinates at pointNum as a Point2D object; requires the Trajectory dimension to be == 2

Referenced by trajectory().

RDGeom::Point3D RDKit::Snapshot::getPoint3D ( unsigned int  pointNum) const
Parameters
pointNumis the atom number whose coordinates will be retrieved
Returns
the coordinates at pointNum as a Point3D object; requires the Trajectory dimension to be >= 2

Referenced by trajectory().

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

Sets the energy for this Snapshot.

Parameters
energythe energy value assigned to this Snapshot

Definition at line 60 of file Snapshot.h.

const Trajectory* RDKit::Snapshot::trajectory ( ) const
inline
Returns
a const pointer to the parent Trajectory

Definition at line 39 of file Snapshot.h.

References getPoint2D(), and getPoint3D().

Friends And Related Function Documentation

friend class Trajectory
friend

Definition at line 25 of file Snapshot.h.


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