pyqmmm.qm.hydrogen_atom_optimizer

Creates a list with the indices of all heavy atoms in an xyz.

Module Contents

Functions

get_xyz_file()	Check the current dir for an .xyz file and let user know if one exists.
find_heavy_atoms(file)	Search the user's xyz file for the index of all hydrogen atoms.
hydrogen_atom_optimizer()

pyqmmm.qm.hydrogen_atom_optimizer.get_xyz_file()

Check the current dir for an .xyz file and let user know if one exists.

Returns:

file – The name of the .xyz that we will loop through.

Return type:

str

pyqmmm.qm.hydrogen_atom_optimizer.find_heavy_atoms(file)

Search the user’s xyz file for the index of all hydrogen atoms.

Parameters:

file (str) – The name of the .xyz that we will loop through.

pyqmmm.qm.hydrogen_atom_optimizer.hydrogen_atom_optimizer()