#include <Trajectory.h>
Definition at line 20 of file Trajectory.h.
RDKit::Trajectory::Trajectory 
( 
unsigned int 
dimension, 


unsigned int 
numPoints, 


SnapshotVect * 
snapshotVect = NULL 

) 
 
Constructor.
 Parameters

dimension  represents the dimensionality of this Trajectory's coordinate tuples; this is normally 2 (2D coordinates) or 3 (3D coordinates) 
numPoints  is the number of coordinate tuples associated to each Snapshot 
snapshotVect  (optional, defaults to NULL) is a pointer to a SnapshotVect used to initialize the Trajectory; if not NULL, the Trajectory takes ownership of the SnapshotVect 
RDKit::Trajectory::Trajectory 
( 
const Trajectory & 
other  ) 

unsigned int RDKit::Trajectory::addConformersToMol 
( 
ROMol & 
mol, 


int 
from = 1 , 


int 
to = 1 

) 
 
Add conformations from the Trajectory to a molecule.
 Parameters

 Returns
 the number of conformations added
Referenced by clear().
unsigned int RDKit::Trajectory::addSnapshot 
( 
const Snapshot & 
s  ) 

void RDKit::Trajectory::clear 
( 
 ) 


inline 
unsigned int RDKit::Trajectory::dimension 
( 
 ) 
const 

inline 
const Snapshot& RDKit::Trajectory::getSnapshot 
( 
unsigned int 
snapshotNum  ) 
const 
 Parameters

snapshotNum  is the zerobased index of the retrieved Snapshot 
 Returns
 a const reference to the relevant Snapshot in the Trajectory
Referenced by size().
unsigned int RDKit::Trajectory::insertSnapshot 
( 
unsigned int 
snapshotNum, 


Snapshot 
s 

) 
 
unsigned int RDKit::Trajectory::numPoints 
( 
 ) 
const 

inline 
 Returns
 the number of coordinate tuples associated to each Snapshot
Definition at line 41 of file Trajectory.h.
unsigned int RDKit::Trajectory::removeSnapshot 
( 
unsigned int 
snapshotNum  ) 

Removes a Snapshot from this Trajectory.
 Parameters

snapshotNum  is the zerobased index of Snapshot to be removed 
 Returns
 the zerobased index position of the Snapshot after the removed one; if the last Snapshot was removed, it returns the size of the trajectory
Referenced by size().
size_t RDKit::Trajectory::size 
( 
 ) 
const 

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