Scine::Swoose
2.1.0
This is the SCINE module Swoose.
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#include <vector>
Go to the source code of this file.
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... | |