SnapShotManager Class Reference
[General Force Field Classes.]

Snapshot management e.g. More...

#include <snapShotManager.h>

List of all members.

Public Member Functions
Constructors and Destructors
	SnapShotManager () throw ()
	Default constructor.
	SnapShotManager (System *my_system, const ForceField *my_force_field, TrajectoryFile *my_snapshot_file) throw ()
	This constructor expects a valid system, a valid force field and the name of a snapshot file.
	SnapShotManager (System *my_system, const ForceField *my_force_field, const Options &my_options, TrajectoryFile *file) throw ()
	This constructor expects a valid system, a valid force field and the name of a snapshot file.
	SnapShotManager (const SnapShotManager &manager) throw ()
	Copy constructor.
virtual	~SnapShotManager () throw ()
	Destructor.
Setup methods
bool	setup (System *my_system, const ForceField *my_forcefield, TrajectoryFile *my_snapshot_file) throw ()
	This setup method sets all necessary members and calls setup afterwards.
virtual bool	setup () throw ()
	The setup method does all preparations necessary for using the SnapshotManager.
Assignment
const SnapShotManager &	operator= (const SnapShotManager &manager) throw ()
	The assignment operator.
virtual void	clear () throw ()
	Clear method.
Debugging and diagnostics
virtual bool	isValid () const throw ()
	Is the SnapshotManager ready for use?
Accessors
void	setSystem (System *my_system) throw ()
	Set the system member.
System *	getSystem () const throw ()
	get a const pointer to the system member
void	setForceField (const ForceField *my_ff) throw ()
	set the force field
const ForceField *	getForceField () const throw ()
	get a const pointer to the force field
void	setTrajectoryFile (TrajectoryFile *my_file) throw ()
	set the trajectory file
TrajectoryFile *	getTrajectoryFile () const throw ()
	get a pointer to the trajectory file
void	setFlushToDiskFrequency (Size number) throw ()
	Set the frequency for saving snapshots to hard disk.
Size	getFlushToDiskFrequency () const throw ()
	Get the current frequency for doing saves to hard disk.
virtual void	takeSnapShot () throw (File::CannotWrite)
	This method takes a snapshot of the system's current state and stores it in main memory.
virtual bool	applySnapShot (Size number) throw ()
	Read a certain SnapShot from a TrajectoryFile.
virtual bool	applyFirstSnapShot () throw ()
	Read a the first SnapShot from the associated TrajectoryFile.
virtual bool	applyNextSnapShot () throw ()
	Read a the next SnapShot from the associated TrajectoryFile and apply it to the system.
virtual bool	applyLastSnapShot () throw ()
	This method applies the last SnapShot of the associated file i.
virtual void	flushToDisk () throw (File::CannotWrite)
	This method writes all snapshots taken so far to hard disk.
Size	getNumberOfSnapShotsInBuffer () throw ()
Position	getCurrentSnapshotNumber () const throw ()
bool	readFromFile () throw ()
	Try to read all SnapShot 's from the TrajectoryFile into the memory.
void	clearBuffer () throw ()
	Clear all currently loaded SnapShot 's.
Public Attributes
Public Attributes
Options	options
	The available options for this class.
Protected Member Functions
double	calculateKineticEnergy_ ()
Protected Attributes
System *	system_ptr_
const ForceField *	force_field_ptr_
vector< SnapShot >	snapshot_buffer_
TrajectoryFile *	trajectory_file_ptr_
Size	flush_to_disk_frequency_
Size	buffer_counter_
Position	current_snapshot_

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Detailed Description

Snapshot management e.g.

for MD simulations. This class manages a list of single SnapShot objects. Snapshots are numbered starting with 1.

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Constructor & Destructor Documentation

SnapShotManager::SnapShotManager (  System *  my_system, const ForceField *  my_force_field, TrajectoryFile *  my_snapshot_file )  throw ()

This constructor expects a valid system, a valid force field and the name of a snapshot file. Any existing file of the given name will be overwritten. Parameters: my_system  the system to bind this manager to my_force_field  the force field that is bound to the system my_snapshot_file

SnapShotManager::SnapShotManager (  System *  my_system, const ForceField *  my_force_field, const Options &  my_options, TrajectoryFile *  file )  throw ()

This constructor expects a valid system, a valid force field and the name of a snapshot file. Any existing file of the given name will be overwritten. Parameters: my_system  the system to bind this manager to my_force_field  the force field that is bound to the system my_options  filename  the name of the snapshot file

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Member Function Documentation

virtual bool SnapShotManager::applyFirstSnapShot (   )  throw () [virtual]

Read a the first SnapShot from the associated TrajectoryFile. Parameters: snapshot  a buffer for returning the snapshot Returns: true if the snapshot could be read, false ow.

virtual bool SnapShotManager::applyLastSnapShot (   )  throw () [virtual]

This method applies the last SnapShot of the associated file i. e. writes all available data (positions, forces, etc.) from the SnapShot to the System. Note that a SnapShot does not need to have all data.

virtual bool SnapShotManager::applyNextSnapShot (   )  throw () [virtual]

Read a the next SnapShot from the associated TrajectoryFile and apply it to the system. Parameters: snapshot  a buffer for returning the snapshot Returns: true if the snapshot could be read, false ow.

virtual bool SnapShotManager::applySnapShot (  Size  number  )  throw () [virtual]

Read a certain SnapShot from a TrajectoryFile. This method tries to read SnapShot number number from the file Parameters: number  the number of the snapshot we want to read snapshot  a buffer for returning the snapshot Returns: true if the snapshot could be read, false ow.

Size SnapShotManager::getFlushToDiskFrequency (   )  const throw ()

Get the current frequency for doing saves to hard disk. Returns: the number of snapshots to take before flushing them to disk

const SnapShotManager& SnapShotManager::operator= (  const SnapShotManager &  manager  )  throw ()

The assignment operator.

bool SnapShotManager::readFromFile (   )  throw ()

Try to read all SnapShot 's from the TrajectoryFile into the memory.

void SnapShotManager::setFlushToDiskFrequency (  Size  number  )  throw ()

Set the frequency for saving snapshots to hard disk. Every 'number' iterations, a save will be done. Parameters: number  the number of snapshots to take before flushing to disk

void SnapShotManager::setSystem (  System *  my_system  )  throw ()

Set the system member. Parameters: my_system  a const pointer to the system to which this SnapshotManager will be bound

virtual bool SnapShotManager::setup (   )  throw () [virtual]

The setup method does all preparations necessary for using the SnapshotManager. Returns: true, if setup was succesful

bool SnapShotManager::setup (  System *  my_system, const ForceField *  my_forcefield, TrajectoryFile *  my_snapshot_file )  throw ()

This setup method sets all necessary members and calls setup afterwards. Parameters: my_system  the System to which we want to bind this SnapShotManager my_force_field  the respective forcefield my_snapshot_file  the trajectory file we want to use Returns: true, if the setup was succesful, false ow.

virtual void SnapShotManager::takeSnapShot (   )  throw (File::CannotWrite) [virtual]

This method takes a snapshot of the system's current state and stores it in main memory. If there is not sufficient space, the snapshots collected so far are flushed to hard disk. The first snapshot taken has index 1.