CSG_PART_DIST(1)

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

💖 CSG_PART_DIST(1) — the csg_part_dist era 💖

okay so bestie, we're in the General Commands Manual, section 1, and this little icon is called csg_part_dist — and yes, she's part of the VOTCA package. family reunion energy, we love to see it 🫶

✨ NAME ✨

csg_part_dist — literally just, a part of the VOTCA package. that's her whole job description and she's thriving 💅

🌸 SYNOPSIS 🌸

csg_part_dist [OPTIONS]

csg_part_dist [--help]

two moods. one with options, one that just wants to talk about herself (--help). both valid 🎀

🦋 DESCRIPTION 🦋

so here's the vibe: this program reads a topology and a (set of) trajectory(ies). that's the fuel ✨

then — and this is the main character moment — for every binned value of a chosen coordinate, she outputs the time-averaged number of particles, and she lists them by particle types. like, per bin, per type, averaged over time. no cap, it's giving histogram but make it chemistry 🧚

💅 OPTIONS 💅

allowed options, aka the menu, aka her whole personality:

  • --top arg — the topology file. bring it 🍓
  • --trj arg — the trajectory file. yes bestie, the one with the frames.
  • --grid arg — output grid spacing, written as min:step:max. three numbers, one little colon sandwich 🥪
  • --out arg — the output particle distribution table. this is where the receipts go.
  • --ptypes arg — particle types to include in the analysis. and here's the fine print, fr fr: arg is a file containing particle types separated by space. the default? all particle types. inclusive queen 👑
  • --first_frame arg — first frame considered for analysis. skip to the good part.
  • --last_frame arg — last frame considered for analysis. know when to leave the party.
  • --coord arg — the coordinate being analyzed: 'x', 'y', or 'z'. and 'z' is the default bc z is the moment 😌
  • --shift_com — shift center of mass to zero. recentering, but make it cute.
  • --comment arg — store a comment in the output table. leave a lil note for future you 📝
  • --help — produce this help message. she'll explain herself, she loves that.

💜 AUTHORS 💜

written and maintained by the VOTCA Development Team <devs@votca.org>. they did that. 👏

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

licensed under the Apache License, Version 2.0 (the "License"). and listen, the legal girlies said it best:

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.

so like. read the license. she's not being dramatic, that's just how it is 💀

okay that's the whole page!! mwah 😘 this was the csg_part_dist User Manual brought to you by the VOTCA Development Team, filed under CSG_PART_DIST(1) — go run her, she ate and left no crumbs 🫶💖✨

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