garnett 0.6.1

Samples, parsers, and writers for formats used in the Glotzer Group.

garnett

About

This is a collection of samples, parsers and writers for formats used in the Glotzer Group at the University of Michigan, Ann Arbor.

Maintainers

• Luis Y. Rivera-Rivera, [e-mail]
• Kelly Wang, [e-mail]
• Carl Simon Adorf, [e-mail]
• Bradley Dice, [e-mail]

Setup

To install this package with pip, execute:

pip install garnett --user

Documentation

The package's documentation is available at: http://glotzerlab.engin.umich.edu/garnett/

To build the documentation yourself using sphinx, execute within the repository:

cd doc
make html
open _build/html/index.html

Quickstart

Reading and writing

import garnett

# Autodetects file format for a uniform trajectory API
with garnett.read('gsdfile.gsd') as traj:
    for frame in traj:
        pos = frame.positions

# Simple conversion of trajectory formats
with garnett.read('posfile.pos') as traj:
    garnett.write(traj, 'gsdfile.gsd')

Data access

Access individual frames by indexing or create sub trajectories with slicing:

first_frame = traj[0]
last_frame = traj[-1]
n_th_frame = traj[n]
# and so on

sub_trajectory = traj[i:j]

Access properties of trajectories:

traj.load_arrays()
traj.positions       # MxNx3
traj.orientations    # MxNx4
traj.velocities      # MxNx3
traj.mass            # MxN
traj.charge          # MxN
traj.diameter        # MxN
traj.moment_inertia  # MxNx3
traj.angmom          # MxNx4
traj.types           # MxN

# where M=len(traj) and N=max((len(f) for f in traj))

Access properties of individual frames:

frame = traj[i]
frame.box              # 3x3 matrix (not required to be upper-triangular)
frame.types            # N
frame.positions        # Nx3
frame.orientations     # Nx4
frame.velocities       # Nx3
frame.mass             # N
frame.charge           # N
frame.diameter         # N
frame.moment_inertia   # Nx3
frame.angmom           # Nx4
frame.data             # A dictionary of lists for each attribute
frame.data_key         # A list of strings
frame.shapedef         # A ordered dictionary of instances of ShapeDefinition

All matrices are numpy arrays.

Example use with HOOMD-blue

See the examples directory for additional examples.

#!python
pos_reader = PosFileReader()
with open('cube.pos') as posfile:
    traj = pos_reader.read(posfile)

# Initialize from last frame
snapshot = traj[-1].make_snapshot()
system = init.read_snapshot(snapshot)

# Restore last frame
snapshot = system.take_snapshot()
traj[-1].copyto_snapshot(snapshot)

Testing

To run all garnett tests, ddt, HOOMD-blue (hoomd), and pycifrw must be installed in the testing environments.

Execute the tests with

python -m unittest discover tests