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Capriqorn (CAlculation of P(R) and I(Q) Of macRomolecules in solutioN) is a molecular dynamics (MD)data analysis package written in Python. It calculates the radial particle-pairdistribution function p(r) and the intensity I(q) from MD frames.

Capriqorn requires the Cadishi package to perform distance histogramcalculations.

Capriqorn was developed, built, and tested on SUSE Linux Enterprise Server 11 SP4, Ubuntu Linux 14.04 LTS, and Scientific Linux 7 using cPython 2.7.11 from theAnaconda Python distribution. It requires NumPy, SciPy, h5py, MDAnalysis andCadishi (https://github.com/bio-phys/cadishi) .

Documentation is available athttp://capriqorn.readthedocs.io/en/latest/.Alternatively, you may access the local copy at doc/html/index.html after havingcloned the repository.

The package is installed in the Pythonic way e.g. as follows:

$ python setup.py install --user  # install into the user's home directory

Make sure to add $HOME/.local/bin to your PATH environment variable.

Capriqorn provides a single executable capriq that gives access to thecalculations. Run capriq --help to get an overview on the available commandsand options.

To run an example calculation based on the data set included in Capriqornproceed as follows:

1. Run capriq example to generate the necessary YAML input files for thepreprocessor, the histogram calculation, and the postprocessor.Optionally, inspect and adapt the parameter files.
2. Run the preprocessor capriq preproc.
3. Run capriq histo
4. Run capriq postproc

Note that the step 2 is equivalent to the cadishi commands.

Capriqorn is released under the GPLv2 license. See the fileLICENSE.txt for details.

Copyright 2015 - 2017: Juergen Koefinger, Klaus Reuter, Max Linke

Please cite

For your convenience, we provide citations in the bibtex format and the endnote format in the folder doc/citations.