dplot 0.0.3

Plots Gromacs SAXS, Pepsi-SAXS, Crysol and Debyer SWAXS intensity curves

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 [e-mail]: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)