BALL  1.4.1
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Public Member Functions | Public Attributes | List of all members
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.
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
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 44 of file TRRFile.h.

Constructor & Destructor Documentation

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

Definition at line 134 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 71 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 63 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 110 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 59 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 132 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::MAGIC

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

Definition at line 49 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 123 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::number_of_atoms

Number of atoms in the system.

Definition at line 114 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 98 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 83 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 93 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::timestep_index

Timestep index.

Definition at line 118 of file TRRFile.h.

float BALL::TRRFile::TRRHeader::timestep_time

The time corresponding to the timestep in picoseconds

Definition at line 127 of file TRRFile.h.

String BALL::TRRFile::TRRHeader::title_string

The title string.

Definition at line 55 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::title_string_length

The length of the title string.

Definition at line 53 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 88 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 104 of file TRRFile.h.

Size BALL::TRRFile::TRRHeader::VERSION

The version number of the TRR format.

Definition at line 51 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 77 of file TRRFile.h.