Metadata-Version: 1.1
Name: groio
Version: 1.0
Summary: A simple library for gro files
Home-page: https://github.com/HubLot/groio
Author: Jonathan Barnoud, Hubert Santuz
Author-email: jonathan@barnoud.net, hubert.santuz@gmail.com
License: MIT
Description: groIO
        =======================
        
        .. image:: https://travis-ci.org/HubLot/groio.svg?branch=master
           :target: https://travis-ci.org/HubLot/groio
        .. image:: https://coveralls.io/repos/HubLot/groio/badge.svg?branch=master&service=github
          :target: https://coveralls.io/github/HubLot/groio?branch=master
        
        
        A library to handle the reading and writing of a gro file.
        
        
        Installation
        ------------
        
            pip install groio
        
        Usage
        -----
        
        .. code:: python
        
            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 <https://nose.readthedocs.org>`_.
            nosetests tests/test_groio.py
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Developers
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.6
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.2
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
