allomorph.constants

Attributes

`LMP_DATA_DIR`
`MNP_DIR`
`BNP_DIR`
`TNP_DIR`
`CS_DIR`
`GOLDEN_RATIO`
`VACUUM_THICKNESS`
`RANDOM_DISTRIB_NO`
`ELE_DICT`
`DIAMETER_LIST`
`SHAPE_LIST`
`BNP_DISTRIB_LIST`
`TNP_DISTRIB_LIST`
`RATIO_LIST`
`CUSTOM_SHAPES`

Functions

`update_constants`(config)	Update global constants from a dictionary.
`load_config`(path)	Load configuration from a JSON, YAML, or TOML file.
`validate_ele_dict`(ele_dict)	Validate a user-supplied element dictionary.
`load_ele_dict_from_file`(path)	Load an element dictionary from a JSON file.
`dist_1d`(coord1, coord2, dim)	Compute distance between 2 points in one of their real space coordinates.
`dist_3d`(coord1, coord2)	Compute real space distance between 2 points.
`calc_rcs_prob`(obj, shape)	Compute the core-shell probability for each atom in obj.
`parse_ele_comb`(ele_comb[, ele_dict])	Parse a concatenated element combination string into individual symbols.

Module Contents

allomorph.constants.LMP_DATA_DIR = '.'[source]

allomorph.constants.MNP_DIR = 'MNP'[source]

allomorph.constants.BNP_DIR = 'BNP'[source]

allomorph.constants.TNP_DIR = 'TNP'[source]

allomorph.constants.CS_DIR = 'CS'[source]

allomorph.constants.GOLDEN_RATIO[source]

allomorph.constants.VACUUM_THICKNESS = 40.0[source]

allomorph.constants.RANDOM_DISTRIB_NO = 3[source]

allomorph.constants.ELE_DICT[source]

allomorph.constants.DIAMETER_LIST = [10, 15, 20][source]

allomorph.constants.SHAPE_LIST = ['OT', 'SP', 'IC', 'CU', 'DH', 'TH', 'RD', 'TO', 'CO'][source]

allomorph.constants.BNP_DISTRIB_LIST = ['L10', 'RAL', 'RCS'][source]

allomorph.constants.TNP_DISTRIB_LIST = ['L10R', 'CS', 'CL10S', 'CRALS', 'RRAL', 'CSRAL', 'CSL10', 'CRSR', 'LL10'][source]

allomorph.constants.RATIO_LIST = [20, 40][source]

allomorph.constants.CUSTOM_SHAPES[source]

allomorph.constants.update_constants(config)[source]

Update global constants from a dictionary.

Parameters:: config – Dictionary containing constant names and their new values.

allomorph.constants.load_config(path)[source]

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

Parameters:: path – Path to the configuration file.
Returns:: The loaded configuration dictionary.

allomorph.constants.validate_ele_dict(ele_dict)[source]

Validate a user-supplied element dictionary.

Parameters:: ele_dict – Dictionary mapping element symbols to property dicts.
Returns:: The validated dictionary.
Raises:: ValueError – If required keys are missing or invalid.

allomorph.constants.load_ele_dict_from_file(path)[source]

Load an element dictionary from a JSON file.

Parameters:: path – Path to a JSON file containing the element dictionary.
Returns:: Validated element dictionary.

allomorph.constants.dist_1d(coord1, coord2, dim)[source]: Compute distance between 2 points in one of their real space coordinates.

allomorph.constants.dist_3d(coord1, coord2)[source]: Compute real space distance between 2 points.

allomorph.constants.calc_rcs_prob(obj, shape)[source]

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

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

Parameters:

obj – ASE Atoms object.
shape – Nanoparticle shape string (e.g. ‘IC’, ‘DH’, ‘OT’).

Returns:

List of probabilities, one per atom.

allomorph.constants.parse_ele_comb(ele_comb, ele_dict=None)[source]

Parse a concatenated element combination string into individual symbols.

Parameters:

ele_comb – String like ‘AuPtPd’ or ‘CuAgAu’.
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.