===========================================
pytng - A python library to read TNG files!
===========================================
.. image:: https://github.com/MDAnalysis/pytng/workflows/build/badge.svg
:target: https://github.com/MDAnalysis/pytng/actions
.. image:: https://github.com/MDAnalysis/pytng/workflows/docs/badge.svg
:target: https://github.com/MDAnalysis/pytng/actions
.. image:: https://badge.fury.io/py/pytng.svg
:target: https://badge.fury.io/py/pytng
.. image:: https://codecov.io/gh/MDAnalysis/pytng/branch/master/graph/badge.svg
:target: https://codecov.io/gh/MDAnalysis/pytng
.. image:: https://zenodo.org/badge/92180386.svg
:target: https://zenodo.org/badge/latestdoi/92180386
This package provides the ``TNGFileIterator`` object to allow simple Pythonic
access to data contained within TNG files.
.. code-block:: python
import pytng
import numpy as np
with pytng.TNGFileIterator('traj.tng', 'r') as tng:
positions = np.empty(shape=(tng.n_atoms,3), dtype=np.float32)
for ts in tng:
time = ts.get_time()
positions = ts.get_positions(positions)
This package contains Python bindings to libtng_ for TNG file format[1_] [2_].
This is used by molecular simulation programs such as Gromacs_ for storing the
topology and results from molecular dynamics simulations.
Warning
=======
This package is under active development. The API is liable to change
between release versions.
.. _libtng: https://gitlab.com/gromacs/tng
.. _1: http://link.springer.com/article/10.1007%2Fs00894-010-0948-5
.. _2: http://onlinelibrary.wiley.com/doi/10.1002/jcc.23495/abstract
.. _Gromacs: http://manual.gromacs.org/
Installation
============
To install using pip, simply run
.. code-block:: sh
pip install pytng
To install the latest development version from source, run
.. code-block:: sh
git clone git@github.com:MDAnalysis/pytng.git
cd pytng
python setup.py install
Getting help
============
For help using this library, please drop by the `GitHub issue tracker`_.
.. _GitHub issue tracker: https://github.com/MDAnalysis/pytng/issues
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