get_cell

soda_analyzer.get_cell(h5_lib, stateID=0, procID=0, rsp=0, delta=True)

Read the selected structure cell in ASE convention.

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.

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

Returns:

numpy.ndarray – Cell matrix of shape (3, 3), in angstrom.