allomorph.constants
===================

.. py:module:: allomorph.constants


Attributes
----------

.. autoapisummary::

   allomorph.constants.LMP_DATA_DIR
   allomorph.constants.MNP_DIR
   allomorph.constants.BNP_DIR
   allomorph.constants.TNP_DIR
   allomorph.constants.CS_DIR
   allomorph.constants.GOLDEN_RATIO
   allomorph.constants.VACUUM_THICKNESS
   allomorph.constants.RANDOM_DISTRIB_NO
   allomorph.constants.ELE_DICT
   allomorph.constants.DIAMETER_LIST
   allomorph.constants.SHAPE_LIST
   allomorph.constants.BNP_DISTRIB_LIST
   allomorph.constants.TNP_DISTRIB_LIST
   allomorph.constants.RATIO_LIST
   allomorph.constants.CUSTOM_SHAPES


Functions
---------

.. autoapisummary::

   allomorph.constants.update_constants
   allomorph.constants.load_config
   allomorph.constants.validate_ele_dict
   allomorph.constants.load_ele_dict_from_file
   allomorph.constants.dist_1d
   allomorph.constants.dist_3d
   allomorph.constants.calc_rcs_prob
   allomorph.constants.parse_ele_comb


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

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


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


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


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


.. py:data:: CS_DIR
   :value: 'CS'


.. py:data:: GOLDEN_RATIO

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


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


.. py:data:: ELE_DICT

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


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


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


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


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


.. py:data:: CUSTOM_SHAPES

.. py:function:: update_constants(config)

   Update global constants from a dictionary.

   :param config: Dictionary containing constant names and their new values.


.. py:function:: load_config(path)

   Load configuration from a JSON, YAML, or TOML file.

   :param path: Path to the configuration file.

   :returns: The loaded configuration dictionary.


.. py:function:: validate_ele_dict(ele_dict)

   Validate a user-supplied element dictionary.

   :param ele_dict: Dictionary mapping element symbols to property dicts.

   :returns: The validated dictionary.

   :raises ValueError: If required keys are missing or invalid.


.. py:function:: load_ele_dict_from_file(path)

   Load an element dictionary from a JSON file.

   :param path: Path to a JSON file containing the element dictionary.

   :returns: Validated element dictionary.


.. py:function:: dist_1d(coord1, coord2, dim)

   Compute distance between 2 points in one of their real space coordinates.


.. py:function:: dist_3d(coord1, coord2)

   Compute real space distance between 2 points.


.. py:function:: calc_rcs_prob(obj, shape)

   Compute the core-shell probability for each atom in *obj*.

   Returns a list where higher values correspond to surface-like positions.

   :param obj: ASE Atoms object.
   :param shape: Nanoparticle shape string (e.g. 'IC', 'DH', 'OT').

   :returns: List of probabilities, one per atom.


.. py:function:: parse_ele_comb(ele_comb, ele_dict=None)

   Parse a concatenated element combination string into individual symbols.

   :param ele_comb: String like 'AuPtPd' or 'CuAgAu'.
   :param ele_dict: Optional element dictionary to use for matching. If None,
                    the built-in ELE_DICT is used.

   :returns: List of element symbols, e.g. ['Au', 'Pt', 'Pd'].

   :raises ValueError: If the string cannot be parsed.