read_state_struct_array

soda_analyzer.read_state_struct_array(h5_lib, stateID=0, procID=0, rsp=0, field='positions', delta=True)

Read one raw field from a state or process-delta record.

Parameters:

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

  • stateID (int, optional) – State identifier in /States. Default: 0.

  • procID (int, optional) – Process identifier within the selected state. Default: 0.

  • rsp (int, optional) – Structure selector: 0 for reactant, 1 for saddle, 2 for product. Default: 0.

  • field (str, optional) – Field name in the stored structure record, such as positions. Default: 'positions'.

  • delta (bool, optional) – Read the process delta representation when true; read the base state when false. Default: True.

Returns:

numpy.ndarray or None – Flattened field values, or None if the field or record index is unavailable. Missing parent datasets may raise KeyError.