QmRegionCandidateGenerator.h

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#ifndef SWOOSE_QMMM_QMREGIONCANDIDATEGENERATOR_H
#define SWOOSE_QMMM_QMREGIONCANDIDATEGENERATOR_H

#include <list>
#include <vector>

namespace Scine {

namespace Core {
struct Log;
} // namespace Core

namespace Utils {
class AtomCollection;
class BondOrderCollection;
class Settings;
} // namespace Utils

namespace SwooseUtilities {
class SubsystemGenerator;
class FragmentAnalyzer;
} // namespace SwooseUtilities

namespace Qmmm {
struct QmmmModel;
namespace QmRegionCandidateGenerator {

void generateQmRegionCandidates(std::vector<QmmmModel>& qmmmModelCandidates, std::vector<QmmmModel>& qmmmReferenceModels,
                                const Utils::AtomCollection& fullStructure, const Utils::BondOrderCollection& bondOrders,
                                const Utils::Settings& settings, Core::Log& log);

QmmmModel 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);

} // namespace QmRegionCandidateGenerator
} // namespace Qmmm
} // namespace Scine

#endif // SWOOSE_QMMM_QMREGIONCANDIDATEGENERATOR_H