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

This class handles QM/MM calculations in the direct mode. More...

#include <QmmmDirectCalculationsHelper.h>

Collaboration diagram for Scine::Qmmm::QmmmDirectCalculationsHelper:
Collaboration graph

Public Member Functions

 QmmmDirectCalculationsHelper (std::shared_ptr< QmmmCalculator > qmmmCalculator, const Utils::Settings &settings, Core::Log &log, const Utils::AtomCollection &structure, const std::vector< QmmmModel > &qmmmModelCandidates, const std::vector< QmmmModel > &qmmmReferenceModels, const QmmmData &qmmmData)
 Constructor.
 
std::vector< ForcesCollection > calculateForces ()
 Calculates the forces for the QM/MM candidate and reference models. More...
 

Detailed Description

This class handles QM/MM calculations in the direct mode.

Member Function Documentation

std::vector< ForcesCollection > Scine::Qmmm::QmmmDirectCalculationsHelper::calculateForces ( )

Calculates the forces for the QM/MM candidate and reference models.

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