RDKit::Trajectory Class Reference

#include <Trajectory.h>

Public Member Functions
	Trajectory (unsigned int dimension, unsigned int numPoints, SnapshotVect *snapshotVect=nullptr)
	Constructor.
	Trajectory (const Trajectory &other)
	Copy constructor.
unsigned int	dimension () const
unsigned int	numPoints () const
size_t	size () const
unsigned int	addSnapshot (const Snapshot &s)
	Appends a Snapshot to this Trajectory.
const Snapshot &	getSnapshot (unsigned int snapshotNum) const
unsigned int	insertSnapshot (unsigned int snapshotNum, Snapshot s)
	Inserts a Snapshot into this Trajectory.
unsigned int	removeSnapshot (unsigned int snapshotNum)
	Removes a Snapshot from this Trajectory.
void	clear ()
	Clear all Snapshots from a Trajectory.
unsigned int	addConformersToMol (ROMol &mol, int from=-1, int to=-1)
	Add conformations from the Trajectory to a molecule.

Detailed Description

Definition at line 21 of file Trajectory.h.

Constructor & Destructor Documentation

Trajectory() [1/2]

RDKit::Trajectory::Trajectory	(	unsigned int	dimension,
		unsigned int	numPoints,
		SnapshotVect *	snapshotVect = nullptr )

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

References dimension(), and numPoints().

Referenced by Trajectory().

Trajectory() [2/2]

RDKit::Trajectory::Trajectory

(

const Trajectory &

other

)

Copy constructor.

References Trajectory().

Member Function Documentation

addConformersToMol()

unsigned int RDKit::Trajectory::addConformersToMol	(	ROMol &	mol,
		int	from = -1,
		int	to = -1 )

Add conformations from the Trajectory to a molecule.

Parameters

mol	- ROMol to which Conformers with coordinates from the Trajectory will be added; the Trajectory must have numPoints() == mol.getNumAtoms()
from	- the first Snapshot that will be added as a Conformer; defaults to -1 (first available)
to	- the last Snapshot that will be added as a Conformer; defaults to -1 (all)

Returns

the number of conformations added

addSnapshot()

unsigned int RDKit::Trajectory::addSnapshot

(

const Snapshot &

s

)

Appends a Snapshot to this Trajectory.

Parameters

s	is the Snapshot to be added; the Trajectory takes ownership of the snapshot coordinates

Returns

the zero-based index position of the added Snapshot

clear()

void RDKit::Trajectory::clear ( )

inline

Clear all Snapshots from a Trajectory.

Definition at line 71 of file Trajectory.h.

dimension()

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

inline

Returns

the dimensionality of this Trajectory's coordinate tuples

Definition at line 38 of file Trajectory.h.

Referenced by Trajectory().

getSnapshot()

const Snapshot & RDKit::Trajectory::getSnapshot

(

unsigned int

snapshotNum

)

const

Parameters

snapshotNum

is the zero-based index of the retrieved Snapshot

Returns

a const reference to the relevant Snapshot in the Trajectory

insertSnapshot()

unsigned int RDKit::Trajectory::insertSnapshot	(	unsigned int	snapshotNum,
		Snapshot	s )

Inserts a Snapshot into this Trajectory.

Parameters

snapshotNum	is the zero-based index of the Trajectory's Snapshot before which the Snapshot s will be inserted
s	is the Snapshot to be inserted; the Trajectory takes ownership of the snapshot coordinates

Returns

the zero-based index position of the inserted Snapshot

numPoints()

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.

Referenced by Trajectory().

removeSnapshot()

unsigned int RDKit::Trajectory::removeSnapshot

(

unsigned int

snapshotNum

)

Removes a Snapshot from this Trajectory.

Parameters

snapshotNum

is the zero-based index of Snapshot to be removed

Returns

the zero-based index position of the Snapshot after the removed one; if the last Snapshot was removed, it returns the size of the trajectory

size()

size_t RDKit::Trajectory::size ( ) const

inline

Returns

the number of Snapshots associated to this Trajectory

Definition at line 44 of file Trajectory.h.

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

• Trajectory.h