ezga_reactivity_irc_path_class

class soda_analyzer.ezga_reactivity_irc_path_class(h5_lib, row, row_index)

View over one /EZGA/reactivity/irc_paths row.

Parameters:

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

  • row (numpy.void) – Structured HDF5 table row to wrap.

  • row_index (int) – Zero-based table row index; when supplied to a reader, takes precedence over identifier lookup.

Notes

Available under the public name EzgaReactivityIrcPath; ezga_reactivity_irc_path_class remains a compatible name.

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

Methods

get_endpoint_structures

Read the initial, final, and saddle structures associated with this IRC path.

get_frames

Return frames of one kind belonging to this path.

get_frames_by_kind

Return path frames grouped by their recorded kind.

to_dict

Return this record as a dictionary of Python values.