SPF.hpp

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 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
#ifndef OPENMD_RNEMD_SPF_HPP
#define OPENMD_RNEMD_SPF_HPP
 
#include <string>
 
#include "brains/ForceManager.hpp"
#include "brains/SimInfo.hpp"
#include "rnemd/RNEMD.hpp"
#include "rnemd/SPFForceManager.hpp"
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
 
namespace OpenMD::RNEMD {
 
  class SPFMethod : public RNEMD {
    friend class SPFForceManager;
 
  public:
    explicit SPFMethod(SimInfo* info, ForceManager* forceMan);
 
    void isValidExchange(Vector3d& v_a, Vector3d& v_b, RealType& a,
                         RealType& b);
    void doRNEMDImpl(SelectionManager& smanA, SelectionManager& smanB) override;
 
  private:
    enum SelectedIon { NONE = -1, ANION, CATION };
 
    struct SlabThermodynamics {
      Vector3d P {V3Zero};
      RealType M {};
      RealType K {};
    };
 
    SlabThermodynamics calculateSlabTherodynamicQuantities(
        SelectionManager& sman);
 
    void selectMolecule();
 
    bool getSelectedMolecule(std::shared_ptr<SPFData> spfData);
    bool setSelectedMolecule(std::shared_ptr<SPFData> spfData);
 
    void convertParticlesToElectrons(Molecule* selectedMolecule) {
      spfTarget_ /= std::fabs(selectedMolecule->getFixedCharge());
    }
 
    RealType spfTarget_ {};
 
    SelectionManager smanA_, smanB_;
 
    SelectionManager anionMan_, cationMan_;
    SPFForceManager* forceManager_ {nullptr};
 
    std::string selectedMoleculeStr_;
    SelectionEvaluator selectedMoleculeEvaluator_;
    SelectionManager selectedMoleculeMan_;
    bool uniformKineticScaling_;
    bool failedLastTrial_ {false};
  };
}  // namespace OpenMD::RNEMD
 
#endif  // OPENMD_RNEMD_SPF_HPP