site_analysis.trajectory

class Trajectory(sites: List[site_analysis.site.Site], atoms: List[site_analysis.atom.Atom])[source]

Bases: object

Class for performing sites analysis on simulation trajectories.

analyse_structure(structure: pymatgen.core.structure.Structure) → None[source]
append_timestep(structure: pymatgen.core.structure.Structure, t: Optional[int] = None) → None[source]
assign_site_occupations(structure: pymatgen.core.structure.Structure) → None[source]
at
atom_by_index(i: int) → site_analysis.atom.Atom[source]
atom_sites
atoms_trajectory
reset() → None[source]
site_by_index(i: int) → site_analysis.site.Site[source]
site_coordination_numbers() → collections.Counter[source]
site_labels() → List[Optional[str]][source]
site_occupations
sites_trajectory
st
trajectory_from_structures(structures, progress=False)[source]
update_occupation(site, atom)[source]