#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 |
The header for each coordinate set stored in the TRR file. The format can be found at
| BALL::TRRFile::TRRHeader::TRRHeader | ( | ) | [inline] |
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
This record is called e_size. I don't know what this is used for. We don't need it.
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.
This record is called ir_size. I don't know what this is used for. We don't need it.
This record is called lambda. I don't know what it is used for. We don't need it.
Magic number for the TRR format. This must be equal to 1993.
This record is called nre. I don't know what this is used for. We don't need it.
Number of atoms in the system.
The size of the position data: 4 means that each position vector is stored using 4 bytes for each component, 8 means 8 bytes.
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.
This record is called sym_size. I don't know what this is used for. We don't need it.
Timestep index.
The time corresponding to the timestep in picoseconds
The title string.
The length of the title string.
This record is called top_size. I don't know what this is used for. We don't need it.
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.
The version number of the TRR format.
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.