ATOMS(1p)

💖 ATOMS(1p) 💖

okay bestie, so this is Atoms — a Perl script that lives in the User Contributed Perl Documentation section, and it literally just vibes with crystallographic data until it spits out atomic coordinate lists. no cap. ✨

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✨ NAME ✨

Atoms — make lists of atomic coordinates from crystallographic data 🦋

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🌸 SYNOPSIS 🌸

atoms [-fu8gpsbaxF] [-r#] [-qvh] [-t atptype -o file] input_file

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💅 DESCRIPTION 💅

So here's the tea: you hand atoms a crystallographic data file on the command line, and it reads that data and writes output based on what's inside the file. that's it, that's the whole thing.

• if you don't give it an input file, it just goes ahead and uses atoms.inp like it's no big deal.
• if the input file you specify on the command line is literally just -, then bestie, it reads from STDIN. iconic.
• if you don't specify any output format at all, it writes an input file for feff by default. periodt.
• and there are several command line switches that can override whatever the input files say, so you're always the main character here.

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🎀 output file flags 🎀

• -f — writes a feff6 input file
• -u — writes a unit cell file
• -8 — writes a feff8 input file
• -g — writes a geometry file
• -p — writes a P1 input file
• -s — writes a symmetry file
• -a — writes an alchemy atoms list
• -x — writes an xyz atoms list
• -b — writes a Protein Databank list
• -F — do NOT write a feff file
• -O — write to STDOUT
• -t s — use a user supplied template (that s means string, iykyk)
• -o f — set the output file name (and f means file)

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🌈 operational flags 🌈

• -r # — override the value of rmax with whatever number you give it
• -A — use a named file from the Atoms Database
• -q — suppress screen messages (for when you want peace and quiet 🫶)
• -v — write version information and then exit
• -h — write this message and then exit

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quick legend so nobody gets confused: - # = number - f = file - s = string

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for complete information about Atoms, go consult the documentation at:

http://leonardo.phys.washington.edu/~ravel/software/doc/Atoms/

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👑 AUTHOR 👑

Atoms is copyright (c) 1998-2005 Bruce Ravel 💜

• bravel@anl.gov
• http://feff.phys.washington.edu/~ravel

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and that's the whole page, bestie!! 🍓 this little cutie is documented as part of perl v5.32.1, dated 2021-11-22, in the User Contributed Perl Documentation section — slay, enjoy your atomic coordinates, mwah 💖✨🧚