#include <BALL/MOLMEC/COMMON/snapShot.h>

Public Member Functions
Constructors and Destructors
	SnapShot ()

	SnapShot (const SnapShot &snapshot)
	Copy constructor. More...

virtual	~SnapShot ()
	The destructor. More...

Assignment
const SnapShot &	operator= (const SnapShot &snapshot)
	Assignment operator. More...

virtual void	clear ()
	Clear method. More...

Predicates
bool	operator== (const SnapShot &snapshot) const
	Equality operator. More...

bool	isValid () const

Accessors
void	setIndex (Size index)
	Set the index attribute. More...

Size	getIndex () const
	Get the index of this instance. More...

void	setNumberOfAtoms (Size number_of_atoms)
	Set the number of atoms that are covered by this snapshot. More...

Size	getNumberOfAtoms () const
	Get the number of atoms that are covered by this snapshot. More...

void	setPotentialEnergy (DoubleReal potential_energy)
	Set the value for the potential energy of this snapshot's system. More...

DoubleReal	getPotentialEnergy () const
	Get the value for the potential energy of this snapshot's system. More...

void	setKineticEnergy (DoubleReal kinetic_energy)
	Set the value for the kinetic energy of this snapshot's system. More...

DoubleReal	getKineticEnergy () const
	Get the value for the kinetic energy of this snapshot's system. More...

void	setAtomPositions (const ::std::vector< Vector3 > &atom_postions)
	Specify all atom positions. More...

const ::std::vector< Vector3 > &	getAtomPositions () const
	Get the vector containing the atom postions. More...

void	setAtomVelocities (const ::std::vector< Vector3 > &atom_velocities)
	Specify all atom velocities. More...

const ::std::vector< Vector3 > &	getAtomVelocities () const
	Get the vector containing the atom velocitites. More...

void	setAtomForces (const ::std::vector< Vector3 > &atom_forces)
	Specify all atom forces. More...

const ::std::vector< Vector3 > &	getAtomForces () const
	Get all atom forces. More...

System interaction
void	takeSnapShot (const System &system) throw (Exception::OutOfMemory)

void	applySnapShot (System &system) const

void	getAtomPositions (const System &system) throw (Exception::OutOfMemory)

void	setAtomPositions (System &system) const

void	getAtomVelocities (const System &system) throw (Exception::OutOfMemory)

void	setAtomVelocitites (System &system) const

void	getAtomForces (const System &system) throw (Exception::OutOfMemory)

void	setAtomForces (System &system) const

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_

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 .

Definition at line 29 of file snapShot.h.

Constructor & Destructor Documentation

BALL::SnapShot::SnapShot ( )

The default constructor. It creates an empty SnapShot object.

BALL::SnapShot::SnapShot ( const SnapShot & snapshot )

Copy constructor.

virtual BALL::SnapShot::~SnapShot ( )

virtual

The destructor.

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

virtual void BALL::SnapShot::clear ( )

virtual

Clear method.

const ::std::vector<Vector3>& BALL::SnapShot::getAtomForces ( ) const

Get all atom forces.

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

const ::std::vector<Vector3>& BALL::SnapShot::getAtomPositions ( ) const

Get the vector containing the atom postions.

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

const ::std::vector<Vector3>& BALL::SnapShot::getAtomVelocities ( ) const

Get the vector containing the atom velocitites.

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

Size BALL::SnapShot::getIndex ( ) const

Get the index of this instance.

DoubleReal BALL::SnapShot::getKineticEnergy ( ) const

Get the value for the kinetic energy of this snapshot's system.

Size BALL::SnapShot::getNumberOfAtoms ( ) const

Get the number of atoms that are covered by this snapshot.

DoubleReal BALL::SnapShot::getPotentialEnergy ( ) const

Get the value for the potential energy of this snapshot's system.

bool BALL::SnapShot::isValid ( ) const

Indicates validity of the SnapShot

Returns: true if this instance is valid

const SnapShot& BALL::SnapShot::operator= ( const SnapShot & snapshot )

Assignment operator.

bool BALL::SnapShot::operator== ( const SnapShot & snapshot ) const

Equality operator.

void BALL::SnapShot::setAtomForces ( const ::std::vector< Vector3 > & atom_forces )

Specify all atom forces.

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 ( const ::std::vector< Vector3 > & atom_postions )

Specify all atom positions.

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::setAtomVelocities ( const ::std::vector< Vector3 > & atom_velocities )

Specify all atom velocities.

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::setIndex ( Size index )

Set the index attribute.

void BALL::SnapShot::setKineticEnergy ( DoubleReal kinetic_energy )

Set the value for the kinetic energy of this snapshot's system.

void BALL::SnapShot::setNumberOfAtoms ( Size number_of_atoms )

Set the number of atoms that are covered by this snapshot.

void BALL::SnapShot::setPotentialEnergy ( DoubleReal potential_energy )

Set the value for the potential energy of this snapshot's system.

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

Member Data Documentation

vector<Vector3> BALL::SnapShot::atom_forces_

protected

Definition at line 209 of file snapShot.h.

vector<Vector3> BALL::SnapShot::atom_positions_

protected

Definition at line 203 of file snapShot.h.

vector<Vector3> BALL::SnapShot::atom_velocities_

protected

Definition at line 206 of file snapShot.h.

Size BALL::SnapShot::index_

protected

Definition at line 184 of file snapShot.h.

double BALL::SnapShot::kinetic_energy_

protected

Definition at line 200 of file snapShot.h.

Size BALL::SnapShot::number_of_atoms_

protected

Definition at line 190 of file snapShot.h.

double BALL::SnapShot::potential_energy_

protected

Definition at line 195 of file snapShot.h.

Public Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation