wulfric.crystal.ensure_unique_names#

wulfric.crystal.ensure_unique_names(atoms, strategy: str = 'all') → None[source]#

Ensures that atoms have unique "names".

If atom names are already unique, then this function does nothing.

Added in version 0.5.1.

Parameters:
atomsdict

Dictionary with atoms. Must have a "names" keyword with the value of list of N 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 grooup. (See examples)

Case-insensitive.

Raises:
ValueError

If strategy is not supported.

Examples

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