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A simple library for gro files

Project description

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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


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This version
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1.0

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