cOHz.hpp

/*
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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
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 * 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_DYNAMICPROPS_COHZ_HPP
#define APPLICATIONS_DYNAMICPROPS_COHZ_HPP
 
#include "applications/dynamicProps/TimeCorrFunc.hpp"
#include "math/Polynomial.hpp"
#include "math/Vector3.hpp"
 
using namespace std;
namespace OpenMD {
 
  class COHZ : public MoleculeACF<Vector<RealType, 4>> {
  public:
    COHZ(SimInfo* info, const std::string& filename, const std::string& sele1,
         const std::string& sele2, int order, int nZbins, int axis = 2);
 
  private:
    virtual void validateSelection(SelectionManager& seleMan);
    virtual void computeFrame(int frame);
    virtual int computeProperty1(int frame, Molecule* mol);
    virtual Vector<RealType, 4> calcCorrVal(int frame1, int frame2, int id1,
                                            int id2);
    virtual void correlateFrames(int frame1, int frame2, int timeBin);
    virtual void postCorrelate();
    virtual void writeCorrelate();
 
    DoublePolynomial legendre_;
    unsigned int nZBins_;
    RealType boxZ_, halfBoxZ_;
    int axis_;
    int xaxis_;
    int yaxis_;
    std::string axisLabel_;
 
    std::vector<std::vector<RotMat3x3d>> rotMats_;
    std::vector<std::vector<Vector<RealType, 4>>> histogram_;
    std::vector<std::vector<int>> counts_;
    std::vector<std::vector<int>> zbin_;
  };
}  // namespace OpenMD
 
#endif