Module `dcg_sci_tool.reaction.get_reactants_ad_config`

Functions

def get_reactants_ad_config(input_file, c_index, o_index, c_pd_cutoff=2.5, o_pd_cutoff=2.5, c_au_cutoff=2.5, o_au_cutoff=2.5)

Get the adsorption configuration of reactant atoms.

input_file : str: Path to the input file containing the structure and related data
c_index : int: Index of the C atom in the reactant CO molecule
o_index : int: Index of the O atom in the reactant CO molecule
c_pd_cutoff : float: Cutoff distance for C atom coordination with Pd, default is 2.5 Å
o_pd_cutoff : float: Cutoff distance for O atom coordination with Pd, default is 2.5 Å
c_au_cutoff : float: Cutoff distance for C atom coordination with Au, default is 2.5 Å
o_au_cutoff : float: Cutoff distance for O atom coordination with Au, default is 2.5 Å

tuple

Adsorption configuration information

c_pdau_info (str): Adsorption configuration information for the C atom, including element type and geometry

o_pdau_info (str): Adsorption configuration information for the O atom, including element type and geometry