groIO
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
1 maintainer
Metadata
1 maintainer
Release files for groio 1.0
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
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| groio-1.0.tar.gz | 207.7 kB | Without provenance | Details for groio-1.0.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| groio-1.0-py2.7.egg | Legacy Egg format | - | - | Details for groio-1.0-py2.7.egg |
Total release size: 214.0 kB
Release files / groio-1.0.tar.gz
| Download URL | groio-1.0.tar.gz |
|---|---|
| Size | 207.7 kB |
| Tags | Source |
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Release files / groio-1.0-py2.7.egg
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| Size | 6.3 kB |
| Tags | Egg |
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Security for groio 1.0
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