{ "info": { "author": "Ben Lindsay", "author_email": "benjlindsay@gmail.com", "bugtrack_url": null, "classifiers": [ "Development Status :: 2 - Pre-Alpha", "Intended Audience :: Developers", "License :: OSI Approved :: MIT License", "Natural Language :: English", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: 3.7" ], "description": "=========\nPBCluster\n=========\n\n\n.. image:: https://img.shields.io/pypi/v/pbcluster.svg\n :target: https://pypi.python.org/pypi/pbcluster\n\n.. image:: https://img.shields.io/travis/benlindsay/pbcluster.svg\n :target: https://travis-ci.org/benlindsay/pbcluster\n\n.. image:: https://readthedocs.org/projects/pbcluster/badge/?version=latest\n :target: https://pbcluster.readthedocs.io/en/latest/?badge=latest\n :alt: Documentation Status\n\n.. image:: https://codecov.io/gh/benlindsay/pbcluster/branch/master/graph/badge.svg\n :target: https://codecov.io/gh/benlindsay/pbcluster\n\n* Free software: MIT license\n* Documentation: https://pbcluster.readthedocs.io.\n\nThis packages makes it easier to analyze particle clusters in boxes with\nperiodic boundaries.\nFor example, take a look at this simulation box:\n\n.. image:: https://raw.githubusercontent.com/benlindsay/pbcluster/master/images/last-frame.png\n :alt: Particle cluster split across box faces\n\nAll these particles belong to a single cluster, but because particles jump to\nthe other side of the box when the cross one of the box faces (like in the\nclassic `Asteroids game`_),\nthe cluster appears split into 2 clusters plus a lone particle.\nThis jumping/wrapping behavior is often called a Periodic Boundary Condition\n(PBC).\nTypical clustering packages make it difficult or impossible to account for PBCs,\nand might classify these particles as belonging to 3 separate clusters.\nPBCluster handles periodic boundary conditions, and allows you to calculate\nseveral particle and cluster properties.\nHere are some available properties:\n\nCluster Properties\n------------------\n\n- ``n_particles``: number of particles in a cluster\n- ``minimum_node_cuts``: the number of particles you'd need to remove to\n break all paths through connected particles from any face to its opposing face.\n- ``rg``: the radius of gyration of a cluster\n- ``asphericity``: a measure of the elongation of the cluster\n\nParticle Properties\n-------------------\n\n- ``coordination_number``: the number of neighboring particles connected to \n a given particle\n\nBond Properties\n---------------\n\n- ``bonds_df``: a dataframe of particle-particle \"bonds\" (neighbors within the\n cutoff distance of each other\n- ``bond_durations_df``: a dataframe with data about how long particle pairs\n were in contact\n\nYou can install this with ``pip install pbcluster``.\nFor more details check out the `Installation`_ page of the docs.\n\nFor an example showing how to use PBCluster, check out the `Example`_ page of\nthe docs.\n\nCredits\n-------\n\nThis package was created with Cookiecutter_ and the `audreyr/cookiecutter-pypackage`_ project template.\n\n.. _`Asteroids game`: https://en.wikipedia.org/wiki/Asteroids_(video_game)\n.. _`Installation`: https://pbcluster.readthedocs.io/en/latest/installation.html\n.. _`Example`: https://pbcluster.readthedocs.io/en/latest/example.html\n.. _Cookiecutter: https://github.com/audreyr/cookiecutter\n.. _`audreyr/cookiecutter-pypackage`: https://github.com/audreyr/cookiecutter-pypackage\n\n\n=======\nHistory\n=======\n\n0.1.0 (2019-04-28)\n------------------\n\n* First release on PyPI.\n\n\n", "description_content_type": "", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/benlindsay/pbcluster", "keywords": "pbcluster", "license": "MIT license", "maintainer": "", "maintainer_email": "", "name": "pbcluster", "package_url": "https://pypi.org/project/pbcluster/", "platform": "", 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