CIF_CELL_CONTENTS(1)

✨ cif_cell_contents ✨

okay bestie, welcome to the cif_cell_contents manual page 💖 this is a General Commands Manual situation, and we're about to figure out what's actually inside your unit cell. no cap.

🌸 NAME 🌸

cif_cell_contents — calculate cell contents from atom coordinates and symmetry information. literally that's the whole job, and she does it gorgeously 💅

🦋 SYNOPSIS 🦋

cif_cell_contents --options input1.cif input*.cif

✨ DESCRIPTION ✨

Calculate cell contents from atom coordinates and symmetry information.

that's it, that's the vibe. you feed her CIF files, she tells you what's in the cell. iconic behavior fr fr 🫶

💅 OPTIONS 💅

• -c, --continue-on-errors — keep processing the subsequent data blocks even if one data block had fatal processing errors. she's not gonna let one messy block ruin the whole run 💪
• -c-, --die-on-errors, --no-continue-on-errors, --dont-continue-on-errors, --do-not-continue-on-errors — terminate the script immediately if some data block could not be processed. this is the default. dramatic? maybe. effective? absolutely 💀
• --continue-on-warnings — do not terminate the script if warnings are raised. this is the default ✨
• --die-on-warnings — terminate the script immediately if warnings are raised. no warnings tolerated, periodt 🔥
• --continue-on-notes — do not terminate the script if notes are raised. this is the default 🌸
• --die-on-notes — terminate the script immediately if notes are raised. even the lil notes?? yes bestie, even those 👑
• -Z, --cell-formula-units-Z 1 — specify the number of formula sum units in the unit cell. Default: taken from the input CIF if present, otherwise assumed to be 1. so if you don't say anything, she'll look in the CIF first and fall back to 1 🎀
• --use-attached-hydrogens — include the number of implicit hydrogens, specified using the _atom_site_attached_hydrogens tag, into the formula sum. this is the default 💖
• --no-use-attached-hydrogens, --dont-use-attached-hydrogens, --ignore-attached-hydrogens — ignore the number of implicit hydrogens, specified using the _atom_site_attached_hydrogens tag, in the calculation of the formula sum. bye hydrogens, we don't know her 🙈
• --assume-full-occupancies — assume that all atoms have full (1.0) occupancies. everyone's at 100%, no half-measures 💯
• --no-assume-full-occupancies, --dont-assume-full-occupancies, --use-original-occupancies — use the original atom site occupancies, as given in the CIF file. this is the default 🌈
• --print-datablock-name — print the data block name, tab-separated, before each formula. for when you need to know which block is which 🏷️
• --no-print-datablock-name, --dont-print-datablock-name, --do-not-print-datablock-name — do not print the data block name. this is the default 🙅
• --use-perl-parser — use the Perl parser to parse CIF files. retro vibes 🐪
• --use-c-parser — use the C parser to parse CIF files. this is the default ⚡
• --help, --usage — output a short usage message (this message) and exit. she'll give you the quick rundown then dip 👋
• --version — output version information and exit. know your era 💫

😭 REPORTING BUGS 😭

Found a bug in cif_cell_contents? bestie, tell the devs! report cif_cell_contents bugs using e-mail: cod-bugs@ibt.lt 📧

and that's the whole page, babe 🌟 this was the cif_cell_contents entry from the General Commands Manual — mwah, go calculate some cell contents, you absolute legend 👑💜