xtcat
| Crates.io | xtcat |
| lib.rs | xtcat |
| version | 0.3.2 |
| source | src |
| created_at | 2023-02-03 14:18:45.550535 |
| updated_at | 2023-10-14 11:14:19.481461 |
| description | Fast XTC file concatenator |
| homepage | |
| repository | https://github.com/Ladme/xtcat |
| max_upload_size | |
| id | 775590 |
| size | 25,291 |
Ladislav Bartos (Ladme)
documentation
README
xtcat: Fast XTC files concatenator
xtcat is to be used only for concatenating xtc files that come from simulation runs directly following each other. xtcat is actually just a slightly smarter cat as it stitches all xtc files together while removing the first frame of the trajectory from every xtc file except for the first one. In other words, xtcat assumes that the first frame of the concatenated trajectory is the same as the last frame of the previous trajectory (but does not check in any way whether this is actually true) and removes it to avoid duplicate frames.
Installation
-
Install rust.
-
Run
cargo install xtcat.
Example usage
xtcat -f md0001.xtc md0002.xtc md0003.xtc -o md_cat.xtc
The program will concatenate files md0001.xtc, md0002.xtc, and md0003.xtc and write the output into md_cat.xtc. The first trajectory frame from md0002.xtc and md0003.xtc will be removed from the output. The input files will NOT be sorted in any way, neither by their name nor by their starting time. The input files will not be modified.
Use flag -s if you do not want xtcat to print to standard output. Errors will still be printed into stderr.
Limitations
Only tested on Linux but should work anywhere.