BALL::TRRFile::TRRFile::TRRHeader Class Reference

The header for each coordinate set stored in the TRR file. More...

#include <TRRFile.h>

List of all members.

Public Attributes
Size	MAGIC
	Magic number for the TRR format. This must be equal to 1993.
Size	VERSION
	The version number of the TRR format.
Size	title_string_length
	The length of the title string.
String	title_string
	The title string.
Size	ir_size
	This record is called ir_size.
Size	e_size
	This record is called e_size.
Size	bounding_box_data_size
	The size of the bounding box data: 9 means that we have an arbitrary box, i.e.
Size	vir_size
	This record is called vir_size.
Size	pres_size
	This record is called pres_size.
Size	top_size
	This record is called top_size.
Size	sym_size
	This record is called sym_size.
Size	position_data_size
	The size of the position data: 4 means that each position vector is stored using 4 bytes for each component, 8 means 8 bytes.
Size	velocity_data_size
	The size of the velocity data.
Size	force_data_size
	The size of the force data.
Size	number_of_atoms
	Number of atoms in the system.
Size	timestep_index
	Timestep index.
Size	nre
	This record is called nre.
float	timestep_time
	The time corresponding to the timestep in picoseconds.
float	lambda
	This record is called lambda.

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Detailed Description

The header for each coordinate set stored in the TRR file.

The format can be found at

http://www.ks.uiuc.edu/~danorris/projects/formats/trr.shtml

The header consists of several records that are stored sequentially.

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Member Data Documentation

Size BALL::TRRFile::TRRFile::TRRHeader::bounding_box_data_size

The size of the bounding box data: 9 means that we have an arbitrary box, i.e.

the base vectors may have arbitray length and relative angles. The size is then stored as x1 y1 z1 x2 y2 z2 x3 y3 z3

3 means a shortened notation for rectangular boxes. The size is then stored as x1 y2 z3. All other components are assumed to be zero.

Size BALL::TRRFile::TRRFile::TRRHeader::e_size

This record is called e_size.

I don't know what this is used for. We don't need it.

Size BALL::TRRFile::TRRFile::TRRHeader::force_data_size

The size of the force data.

0 means that forces are not stored in the file, 4 means that each force vector is stored using 4 bytes for each component, 8 means 8 bytes.

Size BALL::TRRFile::TRRFile::TRRHeader::ir_size

This record is called ir_size.

I don't know what this is used for. We don't need it.

float BALL::TRRFile::TRRFile::TRRHeader::lambda

This record is called lambda.

I don't know what it is used for. We don't need it.

Size BALL::TRRFile::TRRFile::TRRHeader::nre

This record is called nre.

I don't know what this is used for. We don't need it.

Size BALL::TRRFile::TRRFile::TRRHeader::pres_size

This record is called pres_size.

It denotes the size of the pres_size block that is stored after the vir_size data (if present). I don't know what kind of data is stored in this block. We don't need it.

Size BALL::TRRFile::TRRFile::TRRHeader::sym_size

This record is called sym_size.

I don't know what this is used for. We don't need it.

Size BALL::TRRFile::TRRFile::TRRHeader::top_size

This record is called top_size.

I don't know what this is used for. We don't need it.

Size BALL::TRRFile::TRRFile::TRRHeader::velocity_data_size

The size of the velocity data.

0 means that velocities are not stored in the file, 4 means that each velocity vector is stored using 4 bytes for each component, 8 means 8 bytes.

Size BALL::TRRFile::TRRFile::TRRHeader::vir_size

This record is called vir_size.

It denotes the size of the vir_size block that is stored after the bounding box data. I don't know what kind of data is stored in this block. We don't need it.