groIO

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

Installation

pip install groio

Usage

importgroio#Read a gro filetitle, atoms, box=groio.parse_file("filin.gro")
#Write a gro filewithopen("filout.gro", "w") asf:
forlineingroio.write_gro(title, output_atoms, box):
print(line, end='', file=f)
#Renumber the atoms to avoid number above 100 000atoms=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