BOPofR.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 APPLICATIONS_STATICPROPS_BOPOFR_HPP
#define APPLICATIONS_STATICPROPS_BOPOFR_HPP
 
#include "applications/staticProps/StaticAnalyser.hpp"
#include "math/SphericalHarmonic.hpp"
#include "math/Vector3.hpp"
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
 
namespace OpenMD {
 
  class BOPofR : public StaticAnalyser {
  public:
    BOPofR(SimInfo* info, const std::string& filename, const std::string& sele,
           double rCut, unsigned int nbins, RealType len);
 
    virtual void process();
 
  protected:
    virtual void initializeHistogram();
    virtual void collectHistogram(std::vector<RealType> q,
                                  std::vector<ComplexType> what,
                                  RealType distCOM) = 0;
    virtual void writeOrderParameter()              = 0;
 
    Snapshot* currentSnapshot_;
    std::string selectionScript_;
    SelectionManager seleMan_;
    SelectionEvaluator evaluator_;
 
    RealType rCut_;
    static const int lMax_ = 6;
    int frameCounter_;
    RealType len_;
    RealType deltaR_;
 
    std::map<std::pair<int, int>, int> m2Min;
    std::map<std::pair<int, int>, int> m2Max;
    std::map<std::pair<int, int>, std::vector<RealType>> w3j;
 
    std::vector<int> RCount_;
    std::vector<int> WofR_;
    std::vector<int> QofR_;
  };
 
  class IcosahedralOfR : public BOPofR {
  public:
    IcosahedralOfR(SimInfo* info, const std::string& filename,
                   const std::string& sele, double rCut, unsigned int nbins,
                   RealType len);
 
    virtual void collectHistogram(std::vector<RealType> q,
                                  std::vector<ComplexType> what,
                                  RealType distCOM);
    virtual void writeOrderParameter();
  };
 
  class FCCOfR : public BOPofR {
  public:
    FCCOfR(SimInfo* info, const std::string& filename, const std::string& sele,
           double rCut, unsigned int nbins, RealType len);
 
    virtual void collectHistogram(std::vector<RealType> q,
                                  std::vector<ComplexType> what,
                                  RealType distCOM);
    virtual void writeOrderParameter();
  };
}  // namespace OpenMD
 
#endif