ESBTL::System_updater_from_xdrfile< System > Class Template Reference

#include <system_updater_from_xdrfile.h>

List of all members.

Public Member Functions
template<class System_iterator >
	System_updater_from_xdrfile (System_iterator begin, System_iterator end, unsigned model_selected_, const std::string &xtc_fname, unsigned max_atoms, unsigned read_from=1, unsigned read_to=std::numeric_limits< unsigned >::max())
	~System_updater_from_xdrfile ()
boost::tuple< bool, double, int >	next_frame (bool is_init=false)
bool	has_more_frames ()
const unsigned &	current_frame_id ()

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Detailed Description

template<class System>
class ESBTL::System_updater_from_xdrfile< System >

Helper class responsible for updating the coordinates of a system according to a trajectory read from an xtc file. The system must already have been constructed (from a PDB file for example).

Note that using this class requires that the xdrfile library and header to be installed on your system (available as a package for your distribution or at ftp://ftp.gromacs.org/pub/contrib/xdrfile-1.1.tar.gz).

Refer to http://www.gromacs.org for more information.

Template Parameters:

System

is the type of the system used.

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Constructor & Destructor Documentation

template<class System >

template<class System_iterator >

ESBTL::System_updater_from_xdrfile< System >::System_updater_from_xdrfile	(	System_iterator	begin,
		System_iterator	end,
		unsigned	model_selected_,
		const std::string &	xtc_fname,
		unsigned	max_atoms,
		unsigned	read_from = 1,
		unsigned	read_to = std::numeric_limits<unsigned>::max()
	)		[inline]

Constructor. It requires an already build model (from a PDB file for example.)

Template Parameters:

System_iterator

is an iterator over systems used.

Parameters:

begin	is an iterator over the first system that need to be updated.
end	is a past iterator over the last system that need to be updated.
model_selected_	indicates the number of the model to be updated.
xtc_fname	is the path to the xtc file used to update the system coordinates.
max_atoms	is an upper bound on the number of atoms contains in a frame.
read_from	is the index of the first frame to be loaded.
read_to	is the index of the last frame to be loaded.

template<class System >

ESBTL::System_updater_from_xdrfile< System >::~System_updater_from_xdrfile

(

)

[inline]

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Member Function Documentation

template<class System >

const unsigned& ESBTL::System_updater_from_xdrfile< System >::current_frame_id

(

)

[inline]

template<class System >

bool ESBTL::System_updater_from_xdrfile< System >::has_more_frames

(

)

[inline]

Indicates whether a frame is available to update the system.

template<class System >

boost::tuple<bool,double,int> ESBTL::System_updater_from_xdrfile< System >::next_frame

(

bool

is_init = false

)

[inline]

Loads the next frame into the system (update coordinates).

Returns:

the tuple returned contains a boolean (indicating whether the next frame could be loaded), a double (indicating the time of the frame in the simulation) and an integer (indicating the simulation step).

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The documentation for this class was generated from the following file:

• system_updater_from_xdrfile.h