nebscape_structure_class

class soda_analyzer.nebscape_structure_class(h5_lib, structure_id)

Lightweight view over paired rows in /Nebscape/structures.

Parameters:

• h5_lib (h5py.File) – Open SODA HDF5 file. Keep it open while using views derived from it.

• structure_id (int) – Identifier of the structure; optional filters accept None for no restriction.

structure_id

Stored structure identifier.

Type:

int

parent_structure_id

Parent identifier, or a negative value for a root.

Type:

int

structure_kind_name

Decoded structure role, such as a selected placement or MinHop minimum.

Type:

str

atoms

Decoded geometry with stored metadata.

Type:

ase.Atoms

energy

Recorded energy in eV.

Type:

float

Notes

This record borrows its HDF5 handle. Keep the owning library open while accessing related records or lazily loaded data.

Normally obtained from a nebscape_lib_class reader or query. Direct construction requires a valid stored identifier or row index.

Methods

get_lineage	Trace this structure through its chain of parents.
get_lineage_summary	Describe this structure and its ancestry as dictionaries.
get_parent_structure	Read the immediate parent structure.