allomorph.init_struct.gen_mnp
=============================

.. py:module:: allomorph.init_struct.gen_mnp

.. autoapi-nested-parse::

   Note:
   - PBC was not used during structure generation
   - Abbreviations:
       - CU = cube
       - TH = tetrahedron
       - RD = rhombic dodecahedron
       - OT = octahedron
       - TO = truncated octahedron (regular)
       - CO = cuboctahedron
       - DH = decahedron (pentagonal bipyramid)
       - IC = icosahedron (regular convex)
       - SP = sphere
   - To do:
       - Warn if box size is abnormal
       - Implement shapes for hcp
       - Could make use of Octahedron(alloy=True) to generate L1_2 alloys



Attributes
----------

.. autoapisummary::

   allomorph.init_struct.gen_mnp.SHAPE_BUILDERS


Functions
---------

.. autoapisummary::

   allomorph.init_struct.gen_mnp._build_cu
   allomorph.init_struct.gen_mnp._build_rd
   allomorph.init_struct.gen_mnp._build_th
   allomorph.init_struct.gen_mnp._build_ot
   allomorph.init_struct.gen_mnp._build_to
   allomorph.init_struct.gen_mnp._build_co
   allomorph.init_struct.gen_mnp._build_dh
   allomorph.init_struct.gen_mnp._build_ic
   allomorph.init_struct.gen_mnp._build_sp
   allomorph.init_struct.gen_mnp.gen_mnp
   allomorph.init_struct.gen_mnp.write_mnp
   allomorph.init_struct.gen_mnp.main


Module Contents
---------------

.. py:function:: _build_cu(diameter, element, latConst)

   Build a cubic nanoparticle.


.. py:function:: _build_rd(diameter, element, latConst)

   Build a rhombic dodecahedral nanoparticle.


.. py:function:: _build_th(diameter, element, latConst)

   Build a tetrahedral nanoparticle.


.. py:function:: _build_ot(diameter, element, latConst)

   Build an octahedral nanoparticle.


.. py:function:: _build_to(diameter, element, latConst)

   Build a truncated octahedral nanoparticle.


.. py:function:: _build_co(diameter, element, latConst)

   Build a cuboctahedral nanoparticle.


.. py:function:: _build_dh(diameter, element, latConst)

   Build a decahedral nanoparticle.


.. py:function:: _build_ic(diameter, element, latConst)

   Build an icosahedral nanoparticle.


.. py:function:: _build_sp(diameter, element, latConst)

   Build a spherical nanoparticle.


.. py:data:: SHAPE_BUILDERS

.. py:function:: gen_mnp(shape, diameter, element, latConst, custom_shapes=None)

   Generates a monometallic nanoparticle structure based on specified shape.


.. py:function:: write_mnp(element, diameter, lat_const, shape, replace=False, vis=False, custom_shapes=None)

   Write a monometallic nanoparticle to LAMMPS data and XYZ files.


.. py:function:: main(replace=False, vis=False, ele_dict=None)

   Generate all monometallic nanoparticles defined in constants.