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

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

List of all members.

Public Member Functions

Constructors and Destructors

 SnapShot ()
 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
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)
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 31 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.

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::getAtomForces (  )  const

Get all atom forces.

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::getAtomPositions (  )  const

Get the vector containing the atom postions.

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

Get the vector containing the atom velocitites.

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

Specify all atom forces.

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

Specify all atom positions.

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 236 of file snapShot.h.

vector<Vector3> BALL::SnapShot::atom_positions_ [protected]

Definition at line 230 of file snapShot.h.

vector<Vector3> BALL::SnapShot::atom_velocities_ [protected]

Definition at line 233 of file snapShot.h.

Size BALL::SnapShot::index_ [protected]

Definition at line 211 of file snapShot.h.

double BALL::SnapShot::kinetic_energy_ [protected]

Definition at line 227 of file snapShot.h.

Size BALL::SnapShot::number_of_atoms_ [protected]

Definition at line 217 of file snapShot.h.

double BALL::SnapShot::potential_energy_ [protected]

Definition at line 222 of file snapShot.h.

Generated by  doxygen 1.6.3