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

.. py:module:: allomorph.init_struct

.. autoapi-nested-parse::

   Initial nanoparticle structure generation.



Submodules
----------

.. toctree::
   :maxdepth: 1

   /autoapi/allomorph/init_struct/gen_bnp_al/index
   /autoapi/allomorph/init_struct/gen_bnp_cs/index
   /autoapi/allomorph/init_struct/gen_mnp/index
   /autoapi/allomorph/init_struct/gen_tnp_al/index


Attributes
----------

.. autoapisummary::

   allomorph.init_struct.BNP_DIR
   allomorph.init_struct.BNP_DISTRIB_LIST
   allomorph.init_struct.DIAMETER_LIST
   allomorph.init_struct.ELE_DICT
   allomorph.init_struct.GOLDEN_RATIO
   allomorph.init_struct.LMP_DATA_DIR
   allomorph.init_struct.MNP_DIR
   allomorph.init_struct.RANDOM_DISTRIB_NO
   allomorph.init_struct.RATIO_LIST
   allomorph.init_struct.SHAPE_LIST
   allomorph.init_struct.TNP_DIR
   allomorph.init_struct.TNP_DISTRIB_LIST
   allomorph.init_struct.VACUUM_THICKNESS


Functions
---------

.. autoapisummary::

   allomorph.init_struct.gen_bnp
   allomorph.init_struct.write_bnp
   allomorph.init_struct.gen_hard_core_shell
   allomorph.init_struct.write_hard_core_shell
   allomorph.init_struct.gen_mnp
   allomorph.init_struct.write_mnp
   allomorph.init_struct.gen_tnp
   allomorph.init_struct.write_tnp


Package Contents
----------------

.. py:data:: BNP_DIR
   :value: 'BNP'


.. py:data:: BNP_DISTRIB_LIST
   :value: ['L10', 'RAL', 'RCS']


.. py:data:: DIAMETER_LIST
   :value: [10, 15, 20]


.. py:data:: ELE_DICT

.. py:data:: GOLDEN_RATIO

.. py:data:: LMP_DATA_DIR
   :value: '.'


.. py:data:: MNP_DIR
   :value: 'MNP'


.. py:data:: RANDOM_DISTRIB_NO
   :value: 3


.. py:data:: RATIO_LIST
   :value: [20, 40]


.. py:data:: SHAPE_LIST
   :value: ['OT', 'SP', 'IC', 'CU', 'DH', 'TH', 'RD', 'TO', 'CO']


.. py:data:: TNP_DIR
   :value: 'TNP'


.. py:data:: TNP_DISTRIB_LIST
   :value: ['L10R', 'CS', 'CL10S', 'CRALS', 'RRAL', 'CSRAL', 'CSL10', 'CRSR', 'LL10']


.. py:data:: VACUUM_THICKNESS
   :value: 40.0


.. py:function:: gen_bnp(obj, element1, element2, shape, ratio2, distrib, rseed, ele_dict=None)

   Generates a BNP alloy structure based on specified distribution type.


.. py:function:: write_bnp(element1, element2, diameter, shape, ratio2, distrib, replace=False, vis=False, ele_dict=None)

   Generates and writes a specific BNP alloy structure.


.. py:function:: gen_hard_core_shell(shell_atoms, core_atoms, del_cutoff)

   Generate a hard core-shell structure by combining shell and core atoms.
   Shell atoms overlapping with core atoms within del_cutoff are deleted.


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

   Orchestrates the generation of hard core-shell BNPs.
   Iterates through elements, sizes, and shapes.


.. 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:: gen_tnp(obj, element1, element2, element3, ele1Ratio, ele2Ratio, ele3Ratio, distrib1, distrib2, rseed=0, shape=None, ele_dict=None)

   Generates a TNP alloy structure based on specified distribution types.


.. py:function:: write_tnp(element1, element2, element3, diameter, shape, ele1Ratio, ele2Ratio, ele3Ratio, distrib1, distrib2, rep1=0, replace=False, vis=False, ele_dict=None)

   Generates and writes TNP alloy structures.