CSG_PARTIAL_RDF(1)

📦
version 2025.1 · 2 versions
, in debian trixie, ubuntu questing, ubuntu resolute

💖 CSG_PARTIAL_RDF(1) 💖

okay bestie, so this is a page from the General Commands Manual, and the star of the show is csg_partial_rdf — yes it's part of the VOTCA package, and yes it's giving main character energy. sit down, grab a strawberry 🍓, and let's get into it.

✨ NAME ✨

csg_partial_rdf — Part of the VOTCA package 🫶

🌸 SYNOPSIS 🌸

csg_partial_rdf [OPTIONS]

csg_partial_rdf [--help]

🦋 DESCRIPTION 🦋

Calculate spatially confined rdfs. that's it, that's the whole vibe. ✨

💅 OPTIONS 💅

Allowed options:

  • -h [ --help ] — display this help and exit 🙈
  • --verbose — be loud and noisy 📢
  • --verbose1 — be very loud and noisy 📢📢
  • -v [ --verbose2 ] — be extremly loud and noisy 😭📢📢📢 (yes, "extremly", we keep the spelling, no cap)
  • --top arg — atomistic topology file 🧚

🎀 Mapping options 🎀

  • --cg arg — [OPTIONAL] coarse graining mapping and bond definitions (xml-file). If no file is given, program acts on original trajectory 👑
  • --map-ignore arg — list of molecules to ignore if mapping is done, separated by ; 💀

🌈 Specific options 🌈

  • --options arg — options file defining the rdfs 📄
  • --subvolume_radius arg — Rdf calc. in spherical subvolume of this radius (from center of box) 🔮
  • --do-vol-corr — Correct for subvolume truncation in rdf ✂️
  • --write-every arg — (UNIMPLEMENTED) write after every block of this length, if --blocking is set, the averages are cleared after every output ⚠️
  • --do-blocks — write output for blocking analysis 🧱

🧵 Threading options 🧵

  • --nt arg (=1) — number of threads 🪡

🚀 Trajectory options 🚀

  • --trj arg — atomistic trajectory file 🎞️
  • --begin arg (=0) — skip frames before this time (only works for Gromacs files) ⏩
  • --first-frame arg (=0) — start with this frame 🎬
  • --nframes arg — process the given number of frames 🔢
⚠️ heads up bestie: --write-every is literally marked (UNIMPLEMENTED), so don't come for me when it doesn't write. iykyk.

👑 AUTHORS 👑

Written and maintained by the VOTCA Development Team <devs@votca.org> 🫶

Copyright 2009-2024 The VOTCA Development Team (http://www.votca.org)

Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at

http://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.

and that's the whole page, periodt 💅✨ this was csg_partial_rdf User Manual, brought to you by the VOTCA Development Team 🧚💖

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