CIF_REDUCE_CELL(1)

📦 version 3.12.0, in debian bookworm, debian trixie, ubuntu jammy, ubuntu noble, ubuntu questing, ubuntu resolute, ubuntu stonking

💖 CIF_REDUCE_CELL(1) 💖

okay bestie, gather round, because we're about to talk about cif_reduce_cell — a lil' General Commands Manual girlie from section 1 who does unit cell reductions and does them with multiple algorithms. she's giving utility. she's giving crystallography. she's iconic and she knows it. 🦋

✨ NAME ✨

cif_reduce_cell — perform reductions of the unit cell using different algorithms.

no cap, that's literally her whole thing. 💅

🌸 SYNOPSIS 🌸

cif_reduce_cell --options input1.cif input*.cif

so you feed her some options, you feed her a .cif file (or a whole globby lil' pile of them, she's not picky), and she does the thing. 🫶

🎀 DESCRIPTION 🎀

Perform reductions of the unit cell using different algorithms.

that's it. that's the description. she said "I contain multitudes and also multiple algorithms" and then did not elaborate. main character energy, honestly. 😭✨

👑 OPTIONS 👑

  • --use-perl-parser — use the Perl parser for CIF parsing. the classic route, the OG vibe. 🐚
  • --use-c-parser — use the Perl & C parser for CIF parsing. this one is the default, so if you say nothing, this is what you get. lowkey the favourite child. 💚
  • -F, --float-format "%15.12f" — specify the format used to print out floating point numbers. yes, the default is exactly "%15.12f", yes, she's precise like that, yes, we love a formatting queen. 🌈
  • -C, --cell-format "%15.12f" — specify the format used to print out floating point numbers for atomic coordinates. also defaults to "%15.12f". two separate formats because she's thorough, periodt. ⭐
  • -e, --epsilon 1E-6 — the tolerance used to compare cell parameter equality in cell reductions. default is 1E-6, which is a very tiny lil' number, and she will notice the difference, bestie. 🔍
  • --debug, --no-debug — turn the debug prints of the reduction algorithm on or off. Default: off. so if you're nosy (no judgement, same) flip it on, but by default she's silent and mysterious. 💀
  • --help, --usage — output a short usage message (this message!) and exit. she'll tell you how to use her and then politely leave. 🎀
  • --version — output version information and exit. quick lil' "hi, here's who I am", then she's gone. 🦋

🙈 REPORTING BUGS 🙈

found a bug? a lil' glitch? a reduction that reduced when it shouldn't have? don't be shy — report cif_reduce_cell bugs using e-mail:

cod-bugs@ibt.lt

she wants to know. she wants to grow. she wants to slay. 💜

ngl, if you're messing with cell reductions and you skip --epsilon, you're kinda gambling. the default 1E-6 is tight. just saying. 🫶

okay that's the whole page bestie!! this was CIF_REDUCE_CELL(1), from the General Commands Manual, section 1 — go reduce some cells, format some floats, and remember: she's been here, she's been doing this, and she ate. 💅✨🎀🦋🌸💖

📦 where this page comes from