GofRAngle.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_GOFRANGLE_HPP
#define APPLICATIONS_STATICPROPS_GOFRANGLE_HPP
 
#include "applications/staticProps/RadialDistrFunc.hpp"
 
namespace OpenMD {
 
  class GofRAngle : public RadialDistrFunc {
  public:
    GofRAngle(SimInfo* info, const std::string& filename,
              const std::string& sele1, const std::string& sele2, RealType len,
              int nrbins, int nangleBins);
    GofRAngle(SimInfo* info, const std::string& filename,
              const std::string& sele1, const std::string& sele2,
              const std::string& sele3, RealType len, int nrbins,
              int nangleBins);
 
    int getNRBins() { return nRBins_; }
 
    RealType getLength() { return len_; }
 
    int getNAngleBins() { return nAngleBins_; }
 
  private:
    virtual void preProcess();
    virtual void processNonOverlapping(SelectionManager& sman1,
                                       SelectionManager& sman2);
    virtual void processOverlapping(SelectionManager& sman);
 
    virtual void initializeHistogram();
    virtual void processHistogram();
    virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
    virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2,
                                  StuntDouble* sd3);
    virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) = 0;
    virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2,
                                   StuntDouble* sd3)                   = 0;
    virtual void writeRdf();
 
  protected:
    RealType deltaCosAngle_;
    int nAngleBins_;
    RealType len_;
    int nRBins_;
    RealType deltaR_;
 
    bool doSele3_;
    std::string selectionScript3_;
    SelectionManager seleMan3_;
    SelectionEvaluator evaluator3_;
 
    std::vector<std::vector<int>> histogram_;
    std::vector<std::vector<RealType>> avgGofr_;
    int npairs_;
  };
 
  class GofRTheta : public GofRAngle {
  public:
    GofRTheta(SimInfo* info, const std::string& filename,
              const std::string& sele1, const std::string& sele2, RealType len,
              int nrbins, int nangleBins) :
        GofRAngle(info, filename, sele1, sele2, len, nrbins, nangleBins) {
      setOutputName(getPrefix(filename) + ".gofrt");
    }
    GofRTheta(SimInfo* info, const std::string& filename,
              const std::string& sele1, const std::string& sele2,
              const std::string& sele3, RealType len, int nrbins,
              int nangleBins) :
        GofRAngle(info, filename, sele1, sele2, sele3, len, nrbins,
                  nangleBins) {
      setOutputName(getPrefix(filename) + ".gofrt");
    }
 
  private:
    virtual void processHistogram();
    virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);
    virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2,
                                   StuntDouble* sd3);
  };
 
  class GofROmega : public GofRAngle {
  public:
    GofROmega(SimInfo* info, const std::string& filename,
              const std::string& sele1, const std::string& sele2, RealType len,
              int nrbins, int nangleBins) :
        GofRAngle(info, filename, sele1, sele2, len, nrbins, nangleBins) {
      setOutputName(getPrefix(filename) + ".gofro");
    }
    GofROmega(SimInfo* info, const std::string& filename,
              const std::string& sele1, const std::string& sele2,
              const std::string& sele3, RealType len, int nrbins,
              int nangleBins) :
        GofRAngle(info, filename, sele1, sele2, sele3, len, nrbins,
                  nangleBins) {
      setOutputName(getPrefix(filename) + ".gofro");
    }
 
  private:
    virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);
    virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2,
                                   StuntDouble* sd3);
  };
}  // namespace OpenMD
 
#endif