=========================================== pytng - A python library to read TNG files!

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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