#include "AtomicChargesAssembler.h"
#include "../ParametrizationData.h"
#include "FragmentDataDistributor.h"
#include <numeric>

Include dependency graph for AtomicChargesAssembler.cpp:

Functions
void	Scine::MMParametrization::AtomicChargesAssembler::assembleAtomicCharges (ParametrizationData &data, Core::Log &log)
	Assemble atomic charges of the full nanoscale system from the fragment calculations. More...

void	Scine::MMParametrization::AtomicChargesAssembler::renormalizeAtomicCharges (ParametrizationData &data)
	Renormalizes the atomic charges in the given data object, so that the total charge of the system is correct. More...

bool	Scine::MMParametrization::AtomicChargesAssembler::updateChargeWithExistingParameters (double &atomicCharge, int atomIndex, const ParametrizationData &data)
	Updates the atomic charge for a given atom, which it takes from user-provided parameters already stored in the parametrization data. More...

Detailed Description

Copyright: This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.

Functions