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Pyrough - a tool to build 3D samples with rough surfaces for atomistic and finite-element simulations 
=====================================================================================================

**Pyrough** is a Python code generating 3D objects with the ability to manage surface height distribution of isotropic and Gaussian random surfaces by using classical roughness theory.
**Pyrough** constructs both classical mesh samples (.msh, .stl, etc.) compatible with most FEM programs as well as atomistic structures (.lmp, .xyz, .cfg, etc.) for further molecular dynamics studies. 

.. figure:: ./pictures/shapes.png
    :scale: 20%
    :align: center

    Rough shapes created by **Pyrough** (mesh and atomic figures). From left to right : film, cylindrical wire, faceted wire, sphere and wulff-shaped faceted particle.

A parameter file including the main aspects of the targeted 3D sample (material, shape, dimensions, orientations, crystal structure, etc.) enables the generation of a rough object by using the coupled Gmsh library. 
Several 3D shapes are currently available in **Pyrough** including classical particle shapes (cubes, spheres, Wulff shapes), cylindrical or faceted wires as well as plates or thin films. 
Additional ones might easily be implemented by the user thanks to **Pyrough**’s modular construction.


.. toctree::
   :maxdepth: 4
   :caption: Contents

   ./installation.rst
   ./equations.rst
   ./functions.rst
   ./shapes.rst
   ./biblio.rst
   ./credits.rst

Indices and tables
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`