BALL::TRRFile::TRRHeader Class Reference

#include <BALL/FORMAT/TRRFile.h>

Public Member Functions
	TRRHeader ()

Public Attributes
Size	MAGIC
	Magic number for the TRR format. This must be equal to 1993. More...
Size	VERSION
	The version number of the TRR format. More...
Size	title_string_length
	The length of the title string. More...
String	title_string
	The title string. More...
Size	ir_size
Size	e_size
Size	bounding_box_data_size
Size	vir_size
Size	pres_size
Size	top_size
Size	sym_size
Size	position_data_size
Size	velocity_data_size
Size	force_data_size
Size	number_of_atoms
Size	timestep_index
Size	nre
float	timestep_time
float	lambda

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.

Definition at line 46 of file TRRFile.h.

Constructor & Destructor Documentation

BALL::TRRFile::TRRHeader::TRRHeader ( )

inline

Definition at line 136 of file TRRFile.h.

Member Data Documentation

Size BALL::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.

Definition at line 73 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::e_size

This record is called e_size. I don't know what this is used for. We don't need it.

Definition at line 65 of file TRRFile.h.

Size BALL::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.

Definition at line 112 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::ir_size

This record is called ir_size. I don't know what this is used for. We don't need it.

Definition at line 61 of file TRRFile.h.

float BALL::TRRFile::TRRHeader::lambda

This record is called lambda. I don't know what it is used for. We don't need it.

Definition at line 134 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::MAGIC

Magic number for the TRR format. This must be equal to 1993.

Definition at line 51 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::nre

This record is called nre. I don't know what this is used for. We don't need it.

Definition at line 125 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::number_of_atoms

Number of atoms in the system.

Definition at line 116 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::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.

Definition at line 100 of file TRRFile.h.

Size BALL::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.

Definition at line 85 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::sym_size

This record is called sym_size. I don't know what this is used for. We don't need it.

Definition at line 95 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::timestep_index

Timestep index.

Definition at line 120 of file TRRFile.h.

float BALL::TRRFile::TRRHeader::timestep_time

The time corresponding to the timestep in picoseconds

Definition at line 129 of file TRRFile.h.

String BALL::TRRFile::TRRHeader::title_string

The title string.

Definition at line 57 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::title_string_length

The length of the title string.

Definition at line 55 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::top_size

This record is called top_size. I don't know what this is used for. We don't need it.

Definition at line 90 of file TRRFile.h.

Size BALL::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.

Definition at line 106 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::VERSION

The version number of the TRR format.

Definition at line 53 of file TRRFile.h.

Size BALL::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.

Definition at line 79 of file TRRFile.h.