Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::Qmmm::QmmmHelpers::ChargeRedistributionResult Struct Reference

A small container for the result of a charge redistribution, containing the new atomic charges, the auxiliary virtual charges that are not placed on atoms as well as their positions. More...

#include <QmmmHelpers.h>

Collaboration diagram for Scine::Qmmm::QmmmHelpers::ChargeRedistributionResult:
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Public Attributes

std::vector< double > atomicCharges
 
std::vector< double > auxiliaryCharges
 
Utils::PositionCollection positionsOfAuxiliaryCharges
 

Detailed Description

A small container for the result of a charge redistribution, containing the new atomic charges, the auxiliary virtual charges that are not placed on atoms as well as their positions.

The documentation for this struct was generated from the following file: