qp.analyze.multiwfn.iterate_qm_output

qp.analyze.multiwfn.iterate_qm_output(pdb_all, method, base_output_dir, multiwfn_path, settings_ini_path, atmrad_path, charge_scheme, task_function)[source]

Iterate over QM job folders and apply an analysis function.

Loops through all completed QM calculations, copying necessary Multiwfn configuration files and applying the provided task function to each job that has a .molden file in its scr/ directory.

Parameters:

  • pdb_all (list of tuple) – List of (pdb_id, pdb_path) tuples from the input CSV.

  • method (str) – QM method name (e.g., 'wpbeh') used to locate job directories.

  • base_output_dir (str) – Base directory containing all PDB subdirectories with QM jobs.

  • multiwfn_path (str) – Path to the Multiwfn executable.

  • settings_ini_path (str) – Path to the Multiwfn settings.ini configuration file.

  • atmrad_path (str) – Path to the atmrad/ directory containing atomic radii data for Hirshfeld-I calculations.

  • charge_scheme (str) – Charge scheme to use (e.g., 'Hirshfeld', 'CM5').

  • task_function (callable) – Function to apply to each valid job. Called as task_function(scr_dir_path, molden_file, multiwfn_path, charge_scheme).

Notes

If the molden file was modified by ECP charge correction, old analysis files are deleted to force re-calculation.