CIF_FCALC(1)

💖 CIF_FCALC(1) — like, the general commands manual bestie edition ✨

okay so welcome to the glow-up of cif_Fcalc, a little icon from the General Commands Manual section 1, and she is ready to spill all her secrets 🫶

✨ NAME ✨

cif_Fcalc — compute the structure factors from CIF files. that's it, that's the whole personality 💅

🎀 SYNOPSIS 🎀

cif_Fcalc --options input1.cif input*.cif

🌸 DESCRIPTION 🌸

Compute the structure factors from CIF files. literally what she said 👑

🦋 OPTIONS 🦋

• --max-Fhkl-number — selection of sorted (numerically and by Friedel's law) Fhkl number. yes bestie, sorted both ways, she's thorough like that ✨
• --external_CR_table — use Cromer Mann coefficients from an external source: table 6.1.1.4. pulling receipts from outside the group chat 📋
• --max-resolution — selection of resolution. the vibe check on how zoomed-in you wanna be 🔍
• --isotropic-Tf — use the isotropic temperature factor for structure factor calculations. keep it even, keep it cute 🌈
• --Miller-indexes "5 6 7 -1 2 -6" — provide limits on the Miller indices as (hmax, hmin, kmax, kmin, lmax, lmin).
  • Default: '10 -10 10 -10 10 -10'.

lowkey those are a lot of numbers but she asked for all six, so here's all six 🎀

• --get-hkl-data — providing of a path to a COD file which contains hkl data. drop the location, she'll find it 📁
• --use-perl-parser — use the development CIF parser written in Perl. the experimental one, the artsy one 🎭
• --use-c-parser — use the faster C/Yacc CIF parser. this is the default, no cap ⚡
• --help, --usage — output a short usage message (this message) and exit. she'll tell you how she works and then dip 🙈
• --version — output version information and exit. the "who am i" moment 💁‍♀️

💀 REPORTING BUGS 💀

found a bug? not the main character behavior we wanted, but we still love the tea 🍓 report cif_Fcalc bugs using e-mail: cod-bugs@ibt.lt

kay bye bestie 💖 that was CIF_FCALC(1) from the General Commands Manual, page footer and all — go compute those structure factors, you absolute queen 👑✨