DipoleOrientation.hpp

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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_STATICPROPS_DIPOLEORIENTATION_HPP
#define APPLICATIONS_STATICPROPS_DIPOLEORIENTATION_HPP
 
#include <string>
 
#include "applications/staticProps/SpatialStatistics.hpp"
#include "brains/SimInfo.hpp"
#include "math/Vector3.hpp"
#include "primitives/StuntDouble.hpp"
 
namespace OpenMD {
 
  class DipoleOrientation : public SlabStatistics {
  public:
    DipoleOrientation(SimInfo* info, const std::string& filename,
                      const std::string& sele, const RealType dipoleX,
                      const RealType dipoleY, const RealType dipoleZ,
                      int nzbins, int axis = 2);
    void processFrame(int frame);
    void processStuntDouble(StuntDouble*, int) {};
 
  private:
    enum OutputFields {
      BEGININDEX = 0,
      Z          = BEGININDEX,
      ORDERS,
      ORDERSCOS,
      ENDINDEX
    };
 
    int axis_;
 
    Vector3d refAxis_, dipoleVector_;
    std::string axisLabel_;
  };
}  // namespace OpenMD
 
#endif