Plots Gromacs SAXS, Pepsi-SAXS, Crysol and Debyer SWAXS intensity curves
Project description
Installation
pip3 install dplot
Usage examples
crysol
output
dplot "out/crysol.png" --other "in/crysol.int" \
--headers "Q,Intensity,Scattering (in vacuo),Scattering (excluded volume),Convex border layer" \
--skip 1 -x "Q" --log
or
dplot "out/crysol.png" --crysol "in/crysol.int"
debyer
output
dplot "out/debyer.png" --other "in/debyer.dat" --skip 2 --headers "Q,Intensity" -x "Q" --log
or
dplot "out/debyer.png" --debyer "in/debyer.dat"
psaxs
output
dplot "out/psaxs.png" --other "in/psaxs.tsv" --headers "Q,Intensity" -x "Q" --log
or
dplot "out/psaxs.png" --psaxs "in/psaxs.tsv"
Multiple sources
./dplot.py "out/combined.png" --psaxs "in/psaxs.tsv" --crysol "in/crysol.int" --debyer "in/debyer.dat"
Mixing manual plots with presets works as well
./dplot.py "out/combined.png" --other "in/psaxs.tsv" --headers "Q,Intensity" -x "Q" --crysol "in/crysol.int" --debyer "in/debyer.dat"
Window
Provide -
instead of a file name to open a window
dplot - --psaxs "in/psaxs.tsv"
Possible options
Unfortunately --help
won't work.
Use --verbose
to see possible switches.
Development
Dependencies
pandas
seaborn
matplotlib
- Python 3.6 - 3.9
With pyenv or conda
python3 -m pip install pandas seaborn matplotlib
Clone
git clone git@gitlab.com:cbjh/plotting/dplot.git
Install
cd dplot
python3 -m pip install -e .
Files in dplot
folder can be edited without need for re-installation.
Re-installation still needs to be done if the folder is moved somewhere else
python3 -m pip uninstall dplot
cd dplot
python3 -m pip install -e .
Tests
sudo apt install imagemagick
python3 -m pip install -e .
./test.sh
Keep in mind that this overrides your locally installed dplot
.
Packaging
Prerequisites
sudo apt-get install python3-venv
python3 -m pip install --upgrade build twine
Publishing
Review setup.py
, in particular change the version.
python3 -m build
python3 -m twine upload --repository pypi dist/*
(it asks for PyPI credentials)
Project details
Release history Release notifications | RSS feed
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