pyqmmm.qm.charge_spin_extractor

Extract charge and spin data for a given subset of atoms for graphing.

Functions

charge_spin_extractor()
get_atoms()
get_charges(atoms, file, selection)	Gets the charge for the atoms specified by the user and sums them.
get_files(file_pattern)	Find all examples of a file type in the current directory.
get_selection(file)	Get the user's atom set.
get_spins(atoms, file, selection)	Gets the charges for the atoms specified by the user and sums them.
write_data(file, net_data)	Writes out the data for either the charge or spin.