.. GromacsWrapper documentation master file, created by sphinx-quickstart on Tue Jun 23 19:38:56 2009.
   You can adapt this file completely to your liking, but it should at least
   contain the root `toctree` directive.

====================================================
  numkit -- a first aid kit of numerical helpers
====================================================

:Release: |release|
:Date: |today|

**numkit** contains numerical helper functions and classes that have
been proven to be useful for analysis of molecular dynamics
simulation. The package used to be part of GromacsWrapper_.

:mod:`numkit` consists of a collection of functions and classes built
on top of NumPy_ and SciPy_ to aid the numerical analysis of data. It
is geared towards the use of data coming from molecular simulations,
namely time series. It is used in :mod:`gromacs.formats.XVG`.

Please note that these functions are provided "as is" and no guarantee
is given that they are accurate or free from error. Bug reports and
test cases are very welcome. Please submit them through the Github
`Issue Tracker`_.


.. SeeAlso:: Core functionality is based on SciPy_ (:mod:`scipy`
	     module). For more general time series analysis see
	     pandas_.

.. _NumPy: https://numpy.scipy.org
.. _SciPy: https://www.scipy.org/
.. _pandas: https://pandas.pydata.org/
.. _GromacsWrapper: http://github.com/Becksteinlab/GromacsWrapper
.. _Issue Tracker: http://github.com/Becksteinlab/numkit/issues


Contents
--------

.. toctree::
   :maxdepth: 1

   src
   fitting
   timeseries
   integration
   observables



Indices and tables
------------------

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`