CODXYZ2FRACT(1)

✨ CODXYZ2FRACT(1) ✨

okay bestie, welcome to codxyz2fract, a page straight out of the General Commands Manual, section 1. she converts molecular files, she's lowkey iconic, let's go 💅

💖 NAME 💖

codxyz2fract — take an XYZ format [1] molecular file and convert orthogonal coordinates to fractional ones. Unit cell constants can be given as command line option parameters. [1]

[1] https://en.wikipedia.org/wiki/XYZ_file_format

🦋 SYNOPSIS 🦋

codxyz2fract --options inputs*.xyz

codxyz2fract --options < inp.xyz

🌸 DESCRIPTION 🌸

So basically: you hand her an XYZ format [1] molecular file, and she takes those orthogonal coordinates and converts them to fractional ones. Slay. And if you need to tell her what the unit cell is? No problem, you can just pass the unit cell constants as command line option parameters. Periodt.

[1] https://en.wikipedia.org/wiki/XYZ_file_format

🎀 OPTIONS 🎀

• -c, --cell "10 10 10 90 90 90" — Specify unit cell for conversion. ✨
• -l, --lattice "0.1 0 0 0 0.2 0 0 0 0.15" — Specify unit cell vectors in ortho frame for conversion. 🧚
• -f, --float-format "%21.14e" — Specify format for floating point output. For Perl, a usual "printf" format can be given. 💜
• -H, --human-readable — Use format "%12.6f" for better human readability. so aesthetic, so readable 👑
• -M, --machine-readable — Use format "%21.14e" to maintain precision. This one is the Default. 🔥
• --help, --usage — Output a short usage message (this message) and exit. 🫶
• --version — Output version information and exit. ⭐

😭 REPORTING BUGS 😭

Report codxyz2fract bugs using e-mail: cod-bugs@ibt.lt

ngl if you found a bug, tell her — she wants to know fr fr, don't be shy 🍓

that's the whole page bestie, you ate it up 💖 and yeah, it's CODXYZ2FRACT(1) from the General Commands Manual (section 1) — go forth and convert those coordinates, main character energy only 🌈💅