pyiron_atomistics.atomistics.structure.pyscal.analyse_find_solids

pyiron_atomistics.atomistics.structure.pyscal.analyse_find_solids(structure, neighbor_method='cutoff', cutoff=0, bonds=0.5, threshold=0.5, avgthreshold=0.6, cluster=False, q=6, right=True, return_sys=False)

Get the number of solids or the corresponding pyscal system. Calls necessary pyscal methods as described in https://pyscal.org/en/latest/methods/03_solidliquid.html.

Parameters:

• neighbor_method (str, optional) – Method used to get neighborlist. See pyscal documentation. Defaults to “cutoff”.

• cutoff (int, optional) – Adaptive if 0. Defaults to 0.

• bonds (float, optional) – Number or fraction of bonds to consider atom as solid. Defaults to 0.5.

• threshold (float, optional) – See pyscal documentation. Defaults to 0.5.

• avgthreshold (float, optional) – See pyscal documentation. Defaults to 0.6.

• cluster (bool, optional) – See pyscal documentation. Defaults to False.

• q (int, optional) – Steinhard parameter to calculate. Defaults to 6.

• right (bool, optional) – See pyscal documentation. Defaults to True.

• return_sys (bool, optional) – Whether to return number of solid atoms or pyscal system. Defaults to False.

Returns:

number of solids, pyscal system: pyscal system when return_sys=True

Return type:

int