wulfric.crystal.get_unique_names

wulfric.crystal.get_unique_names(atoms, strategy: str = 'all') → list

Ensures that atoms have unique "names".

If atom names are already unique, then returns atoms["names"].

Parameters:

atomsdict

Dictionary with N atoms. Expected keys:

• "names" : (N, ) list of str

strategystr, default "all"

Strategy for the modification of atom names. Supported strategies are

• "all"

  Add an index to the end of every atom, starting from 1.

• "repeated-only"

  Add an index only to the repeated names, index starts with 1, independently for each repeated group. (See examples)

Case-insensitive.

Returns:

unique_nameslist of str

Unique names of atoms.

Raises:

ValueError

If strategy is not supported.

Examples

>>> import wulfric
>>> atoms = {"names": ["Cr1", "Cr2", "Br", "Br", "S", "S"]}
>>> # Default strategy is "all"
>>> wulfric.crystal.get_unique_names(atoms)
['Cr11', 'Cr22', 'Br3', 'Br4', 'S5', 'S6']
>>> atoms = {"names": ["Cr1", "Cr2", "Br", "Br", "S", "S"]}
>>> wulfric.crystal.get_unique_names(atoms, strategy="repeated-only")
['Cr1', 'Cr2', 'Br1', 'Br2', 'S1', 'S2']
>>> # Nothing happens if atom names are already unique
>>> wulfric.crystal.get_unique_names(atoms)
['Cr1', 'Cr2', 'Br1', 'Br2', 'S1', 'S2']
>>> wulfric.crystal.get_unique_names(atoms, strategy="repeated-only")
['Cr1', 'Cr2', 'Br1', 'Br2', 'S1', 'S2']