https://github.com/mdanalysis/mdacli

Command line interface for MDAnalysis

https://github.com/mdanalysis/mdacli

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Command line interface for MDAnalysis

README.rst

MDAnalysis command line interface
=================================

|pypi| |mdanalysis| |codecov| |docs| |test|

``mdacli`` is a simple command line interface (CLI) to the analysis classes of `MDAnalysis`_
using argparse_. This project is in an **early development stage** and
work in progress. `Contributions are welcome `_!

To install `mdacli` refer to the `INSTALL file `_.

Run `mdacli`::

   mda -h

For a help and an overview of the supported modules. A help
message for each module is available using::

   mda  -h


Available modules
-----------------

Currently the following analysis modules are available

.. list-table::
   :widths: 25 50
   :header-rows: 1

   * - Module Name
     - Description

   * - AlignTraj
     - RMS-align trajectory to a reference structure using a selection.
   * - AverageStructure
     - RMS-align trajectory to a reference structure using a selection,
       and calculate the average coordinates of the trajectory.
   * - Contacts
     - Calculate contacts based observables.
   * - DensityAnalysis
     - Volumetric density analysis.
   * - DistanceMatrix
     - Calculate the pairwise distance between each frame in a trajectory
   * - Dihedral
     - Calculate dihedral angles for specified atomgroups.
   * - Janin
     - Calculate χ_1 and χ_2 dihedral angles of selected group
   * - Ramachandran
     - Calculate ϕ and ψ dihedral angles of selected group
   * - DielectricConstant
     - Computes the average dipole moment.
   * - GNMAnalysis
     - Basic tool for GNM analysis.
   * - closeContactGNMAnalysis
     - GNMAnalysis only using close contacts.
   * - HELANAL
     - Perform HELANAL helix analysis on your trajectory.
   * - HoleAnalysis
     - Run `hole` program on a trajectory.
   * - LinearDensity
     - Linear density profile
   * - EinsteinMSD
     - Class to calculate Mean Squared Displacement by the Einstein relation.
   * - PCA
     - Principal component analysis on an MD trajectory.
   * - InterRDF
     - Intermolecular pair distribution function
   * - RMSD
     - Class to perform RMSD analysis on a trajectory.
   * - RMSF
     - Calculate RMSF of given atoms across a trajectory.

More information about each module is available through the help
page or at the `MDAnalysis documentation`_.

.. _argparse: https://docs.python.org/3/library/argparse.html
.. _MDAnalysis: https://www.mdanalysis.org
.. _`MDAnalysis installed`: https://userguide.mdanalysis.org/stable/installation.html
.. _`MDAnalysis documentation`: https://docs.mdanalysis.org/stable/documentation_pages/analysis_modules.html

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