Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::Qmmm::QmmmReferenceDataManager Class Reference

Manages the calculation of all data contained in the QmmmData struct. More...

#include <QmmmReferenceDataManager.h>

Collaboration diagram for Scine::Qmmm::QmmmReferenceDataManager:
Collaboration graph

Public Member Functions

 QmmmReferenceDataManager (std::shared_ptr< QmmmCalculator > qmmmCalculator, const Utils::Settings &settings, Core::Log &log, const Utils::AtomCollection &structure, const Utils::BondOrderCollection &bondOrders, const std::vector< QmmmModel > &qmmmModelCandidates, const std::vector< QmmmModel > &qmmmReferenceModels)
 Constructor.
 
QmmmData calculateData ()
 Calculates the properties in the QmmmData struct for the QM/MM candidate models and reference models. More...
 

Detailed Description

Manages the calculation of all data contained in the QmmmData struct.

Member Function Documentation

QmmmData Scine::Qmmm::QmmmReferenceDataManager::calculateData ( )

Calculates the properties in the QmmmData struct for the QM/MM candidate models and reference models.

Returns
The data that was calculated with the QM/MM candidate models and reference models.
The documentation for this class was generated from the following files: