pyqmmm.qm.traj_atom_swapper

Swap any two atoms in an xyz.

Module Contents

Functions

swap_xyz(→ Tuple[List[List[str]], int])

Swap two atoms in a spin file.

swap_spins(→ Tuple[List[List[str]], int])

Swap two atoms in the xyz file.

write_scan(→ NoReturn)

Write the lines from the scan with the switched atoms.

pair_swapper()

pyqmmm.qm.traj_atom_swapper.swap_xyz(filename: str) → Tuple[List[List[str]], int][source]

Swap two atoms in a spin file.

Parameters:

filename (str) – The name of the xyz file that the user would like switched

Returns:

  • lines_lists (list[list[str]]) – List of lists containing each section of the file

  • skipped (int) – The number of lines thast were skipped

pyqmmm.qm.traj_atom_swapper.swap_spins(filename: str) → Tuple[List[List[str]], int][source]

Swap two atoms in the xyz file.

Parameters:

filename (str) – The name of the xyz file that the user would like switched

Returns:

  • lines_lists (list[list[str]]) – List of lists containing each section of the file

  • skipped (int) – The number of lines thast were skipped

pyqmmm.qm.traj_atom_swapper.write_scan(filename: str, lines_lists: Tuple[str, List[List[str]]], skipped: int) → NoReturn[source]

Write the lines from the scan with the switched atoms.

Parameters:

  • filename (str) – The name of the xyz file that the user would like switched

  • lines_lists (list[list[str]]) – List of the coordinate lines

  • skipped (int) – The number of lines that were skipped

pyqmmm.qm.traj_atom_swapper.pair_swapper()[source]