pytng

Minimal Cython wrapper of the TNG trajectory library

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Project description

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This package provides the TNGFileIterator object to allow simple Pythonic access to data contained within TNG files.

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.

Installation

To install using pip, simply run

pip install pytng

To install the latest development version from source, run

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.

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0.3.3

Jun 19, 2024

This version

0.3.1

Oct 28, 2023

0.3.0

Dec 20, 2022

0.2.3

Aug 19, 2022

0.2.3a1 pre-release

Aug 19, 2022

0.2.2

Oct 25, 2020

0.2.2a3 pre-release

Oct 25, 2020

0.2.2a2 pre-release

Oct 21, 2020

0.2.2a1 pre-release

Oct 17, 2020

0.2.2a0 pre-release

Oct 7, 2020

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