Scine::Swoose
2.1.0
This is the SCINE module Swoose.
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This class handles the submission and collection of results for QM/MM calculations via the database. More...
#include <QmmmDatabaseHelper.h>
Public Member Functions | |
QmmmDatabaseHelper (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, const QmmmData &qmmmData, const Utils::Settings &calculatorSettings) | |
Constructor. | |
std::vector< ForcesCollection > | calculateForces () |
Calculates the forces for the QM/MM candidate and reference models. More... | |
This class handles the submission and collection of results for QM/MM calculations via the database.
std::vector< ForcesCollection > Scine::Qmmm::QmmmDatabaseHelper::calculateForces | ( | ) |
Calculates the forces for the QM/MM candidate and reference models.