Data format¶
| Author: | Kota Kasahara |
|---|
.trrmdcc format¶
The original trajectory file format .trrmdcc, which can be converted from Gromacs .trr format by using convert_trajectory.py script, is used in the mDCC tools.
The first 16 bytes record four inter values:
* 1-4: the reserved number "1993"
* 5-8: the size of a real value, 4 or 8
* 9-12: the number of atoms : Na
* 13-16: the number of frames : Nf
* 17-20: the dimension of data vector : D (for MD trajectory, D=3)
The remaining part records D * Na * Nf real values indicating the x,y,z coordinates of atoms in each time.
The order of values are,
- x(0,0,0), x(0,0,1), x(0,0,2), ..., x(0,0,Nf),
- x(1,0,0), x(1,0,1), x(1,0,2), ..., x(0,0,Nf),
- ...
- x(D,0,0), x(D,0,1), x(D,0,2), ..., x(D,0,Nf),
- x(0,1,0), x(0,1,1), x(0,1,2), ..., x(0,1,Nf),
- ...
- x(D,Na,0), x(D,Na,1), x(D,Na,2), ..., x(D,Na,Nf)
where, x(d,i,j) means d-th dimension coordinate of i-th entity (atom) at j-th sample (time).