Hxy.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_HXY_HPP
#define APPLICATIONS_STATICPROPS_HXY_HPP
 
#include <config.h>
 
#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
 
#ifdef HAVE_FFTW_H
#include <fftw.h>
#endif
 
#ifdef HAVE_DFFTW_H
#include <dfftw.h>
#endif
 
#ifdef HAVE_FFTW3_H
#include <fftw3.h>
#define c_re(c) ((c)[0])
#define c_im(c) ((c)[1])
#endif
#endif
 
#include <string>
#include <vector>
 
#include "applications/staticProps/StaticAnalyser.hpp"
#include "brains/Snapshot.hpp"
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
 
namespace OpenMD {
 
  class Hxy : public StaticAnalyser {
  public:
    Hxy(SimInfo* info, const std::string& filename, const std::string& sele,
        int nbins_x, int nbins_y, int nbins_z, int nrbins);
    virtual void process();
 
  private:
    enum OutputFields {
      BEGININDEX = 0,
      FREQUECY   = BEGININDEX,
      TOP,
      BOTTOM,
      ENDINDEX
    };
 
    RealType getDensity(RealType dist, RealType sigma, RealType rcut);
 
    Snapshot* currentSnapshot_;
 
    int nProcessed_;
    std::string selectionScript_;
    SelectionEvaluator evaluator_;
    SelectionManager seleMan_;
 
    unsigned int nBinsX_;
    unsigned int nBinsY_;
    unsigned int nBinsZ_;
    RealType dfreq_;
 
    std::vector<std::vector<std::vector<RealType>>> dens_;
    std::vector<std::vector<RealType>> minHeight_;
    std::vector<std::vector<RealType>> maxHeight_;
    std::vector<RealType> mag1, newmag1;
    std::vector<RealType> mag2, newmag2;
  };
}  // namespace OpenMD
 
#endif