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

Snapshot management e.g. More...

#include <snapShotManager.h>


Classes
struct	Default
	Local class for handling default values for the options. More...
struct	Option
	Local class for handling options. More...
Public Member Functions
Constructors and Destructors
	SnapShotManager ()
	Default constructor.
	SnapShotManager (System my_system, const ForceField my_force_field, TrajectoryFile *my_snapshot_file)
	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)
	This constructor expects a valid system, a valid force field and the name of a snapshot file.
	SnapShotManager (const SnapShotManager &manager)
	Copy constructor.
virtual	~SnapShotManager ()
	Destructor.
Setup methods
bool	setup (System my_system, const ForceField my_forcefield, TrajectoryFile *my_snapshot_file)
	This setup method sets all necessary members and calls setup afterwards.
virtual bool	setup ()
	The setup method does all preparations necessary for using the SnapshotManager.
Assignment
const SnapShotManager &	operator= (const SnapShotManager &manager)
	The assignment operator.
virtual void	clear ()
	Clear method.
Debugging and diagnostics
virtual bool	isValid () const
	Is the SnapshotManager ready for use?
Accessors
void	setSystem (System *my_system)
	Set the system member.
System *	getSystem () const
	get a const pointer to the system member
void	setForceField (const ForceField *my_ff)
	set the force field
const ForceField *	getForceField () const
	get a const pointer to the force field
void	setTrajectoryFile (TrajectoryFile *my_file)
	set the trajectory file
TrajectoryFile *	getTrajectoryFile () const
	get a pointer to the trajectory file
void	setFlushToDiskFrequency (Size number)
	Set the frequency for saving snapshots to hard disk.
Size	getFlushToDiskFrequency () const
	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)
	Read a certain SnapShot from a TrajectoryFile.
virtual bool	applyFirstSnapShot ()
	Read a the first SnapShot from the associated TrajectoryFile.
virtual bool	applyNextSnapShot ()
	Read a the next SnapShot from the associated TrajectoryFile and apply it to the system.
virtual bool	applyLastSnapShot ()
	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 ()
Position	getCurrentSnapshotNumber () const
bool	readFromFile ()
	Try to read all SnapShot 's from the TrajectoryFile into the memory.
void	clearBuffer ()
	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_

Detailed Description

Snapshot management e.g.

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

Constructor & Destructor Documentation

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

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

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

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

Member Function Documentation

virtual bool BALL::SnapShotManager::applyFirstSnapShot ( ) [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 BALL::SnapShotManager::applyLastSnapShot ( ) [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 BALL::SnapShotManager::applyNextSnapShot ( ) [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 BALL::SnapShotManager::applySnapShot ( Size number ) [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 BALL::SnapShotManager::getFlushToDiskFrequency ( ) const

Get the current frequency for doing saves to hard disk.

Returns:: the number of snapshots to take before flushing them to disk

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

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 BALL::SnapShotManager::setSystem ( System * my_system )

Set the system member.

Parameters:

my_system

a const pointer to the system to which this SnapshotManager will be bound

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

The setup method does all preparations necessary for using the SnapshotManager.

Returns:: true, if setup was succesful

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

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 BALL::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.

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

Classes

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

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