BALL::SnapShot Class Reference
[General Force Field Classes.]

SnapShot class, containing the actual data of one single snapshot. More...

#include <snapShot.h>

List of all members.

Public Member Functions
Constructors and Destructors
	SnapShot ()
	The default constructor.
	SnapShot (const SnapShot &snapshot)
	Copy constructor.
virtual	~SnapShot ()
	The destructor.
Assignment
const SnapShot &	operator= (const SnapShot &snapshot)
	Assignment operator.
virtual void	clear ()
	Clear method.
Predicates
bool	operator== (const SnapShot &snapshot) const
	Equality operator.
bool	isValid () const
	Indicates validity of the SnapShot.
Accessors
void	setIndex (Size index)
	Set the index attribute.
Size	getIndex () const
	Get the index of this instance.
void	setNumberOfAtoms (Size number_of_atoms)
	Set the number of atoms that are covered by this snapshot.
Size	getNumberOfAtoms () const
	Get the number of atoms that are covered by this snapshot.
void	setPotentialEnergy (DoubleReal potential_energy)
	Set the value for the potential energy of this snapshot's system.
DoubleReal	getPotentialEnergy () const
	Get the value for the potential energy of this snapshot's system.
void	setKineticEnergy (DoubleReal kinetic_energy)
	Set the value for the kinetic energy of this snapshot's system.
DoubleReal	getKineticEnergy () const
	Get the value for the kinetic energy of this snapshot's system.
void	setAtomPositions (const ::std::vector< Vector3 > &atom_postions)
	Specify all atom positions.
const ::std::vector< Vector3 > &	getAtomPositions () const
	Get the vector containing the atom postions.
void	setAtomVelocities (const ::std::vector< Vector3 > &atom_velocities)
	Specify all atom velocities.
const ::std::vector< Vector3 > &	getAtomVelocities () const
	Get the vector containing the atom velocitites.
void	setAtomForces (const ::std::vector< Vector3 > &atom_forces)
	Specify all atom forces.
const ::std::vector< Vector3 > &	getAtomForces () const
	Get all atom forces.
System interaction
void	takeSnapShot (const System &system) throw (Exception::OutOfMemory)
	Take a SnapShot from a system.
void	applySnapShot (System &system) const
	Apply the data contained in a SnapShot to a System.
void	getAtomPositions (const System &system) throw (Exception::OutOfMemory)
	Read all atom positions from a System and store them in this instance of SnapShot.
void	setAtomPositions (System &system) const
	Set all Atom positions of a System to the values stored in this instance of SnapShot.
void	getAtomVelocities (const System &system) throw (Exception::OutOfMemory)
	Read all atom velocities from a System and store them in this instance of SnapShot.
void	setAtomVelocitites (System &system) const
	Set all Atom velocities of a System to the values stored in this instance of SnapShot.
void	getAtomForces (const System &system) throw (Exception::OutOfMemory)
	Read all atom forces from a System and store them in this instance of SnapShot.
void	setAtomForces (System &system) const
	Set all Atom forces of a System to the values stored in this instance of SnapShot.
Protected Attributes
Size	index_
Size	number_of_atoms_
double	potential_energy_
double	kinetic_energy_
vector< Vector3 >	atom_positions_
vector< Vector3 >	atom_velocities_
vector< Vector3 >	atom_forces_

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Detailed Description

SnapShot class, containing the actual data of one single snapshot.

It consists of the posistions, velocities and forces for each atom along with kinetic and potential energy of selected atoms. It is used by the SnapShotManager .

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Constructor & Destructor Documentation

BALL::SnapShot::SnapShot

(

)

The default constructor.

It creates an empty SnapShot object.

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Member Function Documentation

void BALL::SnapShot::applySnapShot

(

System &

system

)

const

Apply the data contained in a SnapShot to a System.

Copy all available data to the system. Note that some trajectory file formats do not contain all this information and vectors might be zero or even worse undefined when read SnapShots are read from such a file.

Parameters:

system

the System which will be manipulated

void BALL::SnapShot::getAtomForces

(

const System &

system

)

throw (Exception::OutOfMemory)

Read all atom forces from a System and store them in this instance of SnapShot.

Parameters:

system

the System from which data will be read

void BALL::SnapShot::getAtomPositions

(

const System &

system

)

throw (Exception::OutOfMemory)

Read all atom positions from a System and store them in this instance of SnapShot.

Parameters:

system

the System from which data will be read

void BALL::SnapShot::getAtomVelocities

(

const System &

system

)

throw (Exception::OutOfMemory)

Read all atom velocities from a System and store them in this instance of SnapShot.

Parameters:

system

the System from which data will be read

bool BALL::SnapShot::isValid

(

)

const

Indicates validity of the SnapShot.

Returns:

true if this instance is valid

void BALL::SnapShot::setAtomForces

(

System &

system

)

const

Set all Atom forces of a System to the values stored in this instance of SnapShot.

Parameters:

system

the system which will be manipulated

void BALL::SnapShot::setAtomPositions

(

System &

system

)

const

Set all Atom positions of a System to the values stored in this instance of SnapShot.

Parameters:

system

the system which will be manipulated

void BALL::SnapShot::setAtomVelocitites

(

System &

system

)

const

Set all Atom velocities of a System to the values stored in this instance of SnapShot.

Parameters:

system

the system which will be manipulated

void BALL::SnapShot::takeSnapShot

(

const System &

system

)

throw (Exception::OutOfMemory)

Take a SnapShot from a system.

Copy all positions, velocities and forces from the System system to this instance of SnapShot.

Parameters:

system

the System from which to take the data