QmRegionCandidateGenerator.h File Reference

#include <list>
#include <vector>

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Functions
void	Scine::Qmmm::QmRegionCandidateGenerator::generateQmRegionCandidates (std::vector< QmmmModel > &qmmmModelCandidates, std::vector< QmmmModel > &qmmmReferenceModels, const Utils::AtomCollection &fullStructure, const Utils::BondOrderCollection &bondOrders, const Utils::Settings &settings, Core::Log &log)
	Generates QM Region candidates with given settings and stores these in the vectors qmRegionCandidates and qmRegionCandidateIndices. More...
QmmmModel	Scine::Qmmm::QmRegionCandidateGenerator::generateSingleQmRegionNonRandomly (SwooseUtilities::SubsystemGenerator &generator, SwooseUtilities::FragmentAnalyzer &fragmentAnalyzer, const double &initialRadius, std::vector< int > centerAtoms, const Utils::AtomCollection fullStructure, const std::vector< std::list< int >> listsOfNeighbors)
	Given a cutting probability of 100 percent, one only gets a single QM region candidate for a given initial radius. More...

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.