Skip to main content

A simple library for gro files

Project description

https://travis-ci.org/HubLot/groio.svg?branch=master https://coveralls.io/repos/HubLot/groio/badge.svg?branch=master&service=github

A library to handle the reading and writing of a gro file.

Installation

pip install groio

Usage

import groio

#Read a gro file
title, atoms, box = groio.parse_file("filin.gro")

#Write a gro file
with open("filout.gro", "w") as f:
    for line in groio.write_gro(title, output_atoms, box):
        print(line, end='', file=f)

#Renumber the atoms to avoid number above 100 000
atoms = groio.renumber(atoms)

The function parse_file returns :

  • title: the title of the system as written on line 1 of the file as a string
  • atoms: a list of atom, each atom is stored as a dictionary
  • box: the box description as written on the last line as a string

Run tests

Unit tests are available through nosetests python module.
nosetests tests/test_groio.py

Project details


Release history Release notifications

This version

1.0

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for groio, version 1.0
Filename, size & hash File type Python version Upload date
groio-1.0-py2.7.egg (6.3 kB) View hashes Egg 2.7
groio-1.0.tar.gz (207.7 kB) View hashes Source None

Supported by

Elastic Elastic Search Pingdom Pingdom Monitoring Google Google BigQuery Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN SignalFx SignalFx Supporter DigiCert DigiCert EV certificate StatusPage StatusPage Status page