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
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