A simple library for gro files
A library to handle the reading and writing of a gro file.
pip install groio
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
- Unit tests are available through nosetests python module.
- nosetests tests/test_groio.py
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