libball1.4-dev 1.4.3~beta1-3 / usr / include / BALL / MOLMEC / COMMON / snapShotManager.h

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: snapShotManager.h,v 1.19.20.1 2007/05/10 10:51:04 amoll Exp $
//

#ifndef BALL_MOLMEC_COMMON_SNAPSHOTMANAGER_H
#define BALL_MOLMEC_COMMON_SNAPSHOTMANAGER_H

#ifndef BALL_MOLMEC_COMMON_SNAPSHOT_H
# include <BALL/MOLMEC/COMMON/snapShot.h>
#endif

#ifndef BALL_DATATYPE_OPTIONS_H
# include <BALL/DATATYPE/options.h>
#endif

#ifndef BALL_SYSTEM_FILE_H
# include <BALL/SYSTEM/file.h>
#endif

namespace BALL
{
	class TrajectoryFile;
	class System;
	class ForceField;

/**	Snapshot management e.g. for MD simulations.
		This class manages a list of single SnapShot objects.
		Snapshots are numbered starting with 1.	 \par
		\ingroup  MolmecCommon
*/
class BALL_EXPORT SnapShotManager
{
	public:

	///  Local class for handling options
	struct BALL_EXPORT Option
	{
		/** After how many snapshots shall they be flushed to the hard disk 
				@see Default::FLUSH_TO_DISK_FREQUENCY
				@param frequency integer
		*/
		static const char* FLUSH_TO_DISK_FREQUENCY;
	};

	/// Local class for handling default values for the options
	struct BALL_EXPORT Default
	{
		/** This is the default value of the number of snapshots to be taken
				before writing them to hard disk. Default is ...
				@see Option::FLUSH_TO_DISK_FREQUENCY 
		*/
		static const Size FLUSH_TO_DISK_FREQUENCY;
	};


	BALL_CREATE(SnapShotManager)

	/// @name Constructors and Destructors
	//@{

	/// Default constructor
	SnapShotManager();

	/**
	 * Constructor for a system and trajectory file. The internal reference
	 * to a force field will be set to NULL
	 * @param my_system the system to bind this manager to
	 * @param my_snapshot_file an optional file containing a trajectory for the my_system's atoms
	 */
	SnapShotManager(System* my_system, TrajectoryFile* my_snapshot_file = 0);

	/** 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.
			@param my_system the system to bind this manager to
			@param my_force_field the force field that is bound to the system
			@param my_snapshot_file a file containing a trajectory for the my_system's atoms
	*/
	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.
			@param my_system the system to bind this manager to
			@param my_force_field the force field that is bound to the system
			@param my_options
			@param filename the name of the snapshot file
	*/
	SnapShotManager (System* my_system, const ForceField* my_force_field,
	                const Options& my_options, TrajectoryFile* file);

	/// Copy constructor.
	SnapShotManager(const SnapShotManager& manager);

	/// Destructor.
	virtual ~SnapShotManager();

	//@}
	/** @name Setup methods
	*/
	//@{

	/** This setup method sets all necessary members and calls setup afterwards.
			@param my_system the System to which we want to bind this SnapShotManager
			@param my_force_field the respective forcefield
			@param my_snapshot_file the trajectory file we want to use
			@return true, if the setup was succesful, false ow.
	*/
	bool setup(System* my_system, const ForceField* my_forcefield, TrajectoryFile* my_snapshot_file);

	/** This setup method sets all necessary members and calls setup afterwards. The internal
			force field reference is set to NULL.
			@param my_system the System to which we want to bind this SnapShotManager
			@param my_snapshot_file the trajectory file we want to use
			@return true, if the setup was succesful, false ow.
	*/
	bool setup(System* my_system, TrajectoryFile* my_snapshot_file);

	/** The setup method does all preparations necessary for using the
			SnapshotManager.
			@return true, if setup was succesful
	*/
	virtual bool setup();

	//@}
	/** @name Assignment
	*/
	//@{

	/** The assignment operator.  
	*/
	const SnapShotManager& operator = (const SnapShotManager& manager);

	/// Clear method
	virtual void clear();

	//@}
	/// @name Debugging and diagnostics
	//@{

	/** Is the SnapshotManager ready for use?
	*/
	virtual bool isValid() const;

	//@}
	/// @name Accessors
	//@{

	/** Set the system member
			@param my_system a const pointer to the system to which this
			SnapshotManager will be bound
	*/
	void setSystem(System* my_system);

	/// get a const pointer to the system member
	System* getSystem() const;

	/// set the force field
	void setForceField(const ForceField* my_ff);

	/// get a const pointer to the force field
	const ForceField* getForceField() const;

	/// set the trajectory file
	void setTrajectoryFile(TrajectoryFile* my_file);

	/// get a pointer to the trajectory file
	TrajectoryFile* getTrajectoryFile() const;

	/** Set the frequency for saving snapshots to hard disk. 
			Every 'number' iterations, a save will be  done.         
			@param number the number of snapshots to take before flushing to disk
	*/
	void setFlushToDiskFrequency(Size number);

	/** Get the current frequency for doing saves to hard disk
			@return the number of snapshots to take before flushing them to disk
	*/
	Size getFlushToDiskFrequency() const;

	/** 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.
			@throw File::CannotWrite thrown if the snapshot could not be flushed to disk
	*/
	virtual void takeSnapShot() throw(File::CannotWrite);

	/** Read a certain SnapShot from a TrajectoryFile. This method tries to
			read SnapShot number <b>number</b> from the file
			@param number the number of the snapshot we want to read
			@param snapshot a buffer for returning the snapshot
			@return true if the snapshot could be read, <b>false</b> ow.
	*/
	virtual bool applySnapShot(Size number);

	/** Read a the first SnapShot from the associated TrajectoryFile.
			@param snapshot a buffer for returning the snapshot
			@return true if the snapshot could be read, <b>false</b> ow.
	*/
	virtual bool applyFirstSnapShot();

	/** Read a the next SnapShot from the associated TrajectoryFile and
			apply it to the system
			@param snapshot a buffer for returning the snapshot
			@return true if the snapshot could be read, <b>false</b> ow.
	*/
	virtual bool applyNextSnapShot();

	/** 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 applyLastSnapShot();

	/// This method writes all snapshots taken so far to hard disk
	/// @throw File::CannotWrite thrown if the snapshots could not be flushed to disk
	virtual void flushToDisk() throw(File::CannotWrite);

	///
	Size getNumberOfSnapShotsInBuffer() { return snapshot_buffer_.size(); }

	///
	Position getCurrentSnapshotNumber() const { return current_snapshot_ + 1; }

	/** Try to read all SnapShot 's from the TrajectoryFile into the memory.
	*/
	bool readFromFile();

	/// Clear all currently loaded SnapShot 's.
	void clearBuffer();

	//@}
	/// @name Public Attributes
	//@{

	/// The available options for this class.
	Options options;

	//@} 
	//_ @name Protected Attributes
	//_@{

	protected:

	//_ The system to which the SnapshotManager is bound
	System* system_ptr_;

	//_ The force field of the current system
	const ForceField* force_field_ptr_;

	//_ A vector containing those snapshot objects currently in memory
	vector<SnapShot> snapshot_buffer_;

	//_ The trajectory file where the data is saved in
	TrajectoryFile* trajectory_file_ptr_;

	/*_ The frequency of saving snapshots in memory to disk.
			After flush_to_disk_frequency_ iterations, a save is done. 
	*/
	Size flush_to_disk_frequency_;

	//_ Number of taken SnapShot sine last flushToDisk
	Size buffer_counter_;

	//_ Number of the current SnapShot (used with buffer_)
	Position current_snapshot_;

	//_@}
	/*_ @name Protected methods
	*/
	//_@{

	/*_ Calculate the kinetic energy 
	*/
	double calculateKineticEnergy_();

	//_@}

}; // end of class SnapshotManager 

} // namespace
#endif //  BALL_MOLMEC_COMMON_SNAPSHOTMANAGER_H