GofXyz.hpp

/*
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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *
 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 */
 
#ifndef APPLICATIONS_STATICPROPS_GOFXYZ_HPP
#define APPLICATIONS_STATICPROPS_GOFXYZ_HPP
 
#include "applications/staticProps/RadialDistrFunc.hpp"
 
namespace OpenMD {
 
  class GofXyz : public RadialDistrFunc {
  public:
    GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1,
           const std::string& sele2, const std::string& sele3, RealType len,
           int nrbins);
 
    int getNRBins() { return nRBins_; }
 
    RealType getLength() { return len_; }
 
  private:
    virtual void preProcess();
    void initializeHistogram();
    virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
    virtual void writeRdf();
 
    // virtual void validateSelection1(SelectionManager& sman);
 
    RealType len_;
    RealType halfLen_;
    int nRBins_;
    RealType deltaR_;
 
    SelectionEvaluator evaluator3_;
    SelectionManager seleMan3_;
 
    std::vector<std::vector<std::vector<int>>> histogram_;
 
    std::map<int, RotMat3x3d> rotMats_;
  };
}  // namespace OpenMD
 
#endif