CIF2XYZ(1)

👑 CIF2XYZ(1) — or, "how to turn your CIF files into XYZ files, bestie" 💖

okay so cif2xyz lives in the General Commands Manual section, and it is literally the most unbothered little tool: you feed it CIF files, it hands you atom coordinates in XYZ format. that's it. that's the whole job. and the default output format? it's exactly the one described over at https://en.wikipedia.org/wiki/XYZ_file_format. no cap. 🦋

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✨ NAME ✨

cif2xyz — read CIF files and print atom coordinates in XYZ format. The default output format is as described in https://en.wikipedia.org/wiki/XYZ_file_format.

🌸 SYNOPSIS 🌸

💅 DESCRIPTION 💅

Read CIF files and print atom coordinates in XYZ format. The default output format is as described in https://en.wikipedia.org/wiki/XYZ_file_format.

that's genuinely it, she's simple, she's efficient, she's that girl. 👑

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🎀 OPTIONS 🎀

• -f, --float-format "%21.14e" — specify the format for floating point output. For Perl, a usual "printf" format can be given.
• -H, --human-readable — use format "%15.6f" so your eyeballs can actually read it. cozy.
• -M, --machine-readable — use format "%21.14e" to maintain precision. this one is the default. precision girlies stay winning. 🔥
• --print-radii — append covalent radii to the atom coordinates.
• --no-print-radii, --dont-print-radii, --xyz-only — print only the Cartesian XYZ coordinates for the input atoms. this is the default, i.e. no radii, no extras, just vibes and coordinates. ✨
• --add-xyz-header — add the total number of atoms on the first line of the output, followed by an empty line. Default.
• --no-add-xyz-header, --do-not-add-xyz-header, --dont-add-xyz-header — do not add the total number of atoms on the first line.
• --print-lattice — print the LATTICE: keyword with the a, b, c lattice vectors in the same orthogonal frame as the coordinates. Default.
• --no-print-lattice, --no-lattice, --do-not-print-lattice, --dont-print-lattice — do not print lattice information in the comment line.
• --print-datablock-name, --print-formula-sum, --print-chemical-name — these options, and their corresponding negated counterparts, control whether the corresponding data item should be printed in the comment line.
• --no-print-datablock-name, --do-not-print-datablock-name, --dont-print-datablock-name, --no-print-chemical-name, --no-print-chemical-name, --dont-print-chemical-name, --no-print-formula-sum, --do-not-print-formula-sum, --dont-print-formula-sum, --no-datablock-name, --no-chemical-name, --no-formula-sum — switch off the corresponding print options. (yes bestie, that is a LOT of ways to say "no" — she said "no" in every love language 🫶)
• --use-perl-parser — use the Perl parser to parse CIF files.
• --use-c-parser — use the C parser to parse CIF files. Default.
• --help, --usage — output a short usage message (this message) and exit.
• --version — output version information and exit.

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💀 REPORTING BUGS 💀

found a bug? don't suffer in silence, report cif2xyz bugs using e-mail: cod-bugs@ibt.lt

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friendly lil reminder bestie: the precision format "%21.14e" is the default, so if your output looks like a wall of numbers, that's her doing her job, not a glitch. 💜

and that's the page!! this one is CIF2XYZ(1) from the General Commands Manual — go forth and convert, you absolute icon. 🌈 ⭐ 🧚