FreqFlucCorrFunc.hpp

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 * Good starting points for code and simulation methodology are:
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 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
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 * [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).
 */
 
/*! \file FreqFlucCorrFunc.hpp
  \brief Frequency Fluctuation Correlation Function
*/
 
#ifndef APPLICATIONS_DYNAMICPROPS_FREQFLUCCORRFUNC_HPP
#define APPLICATIONS_DYNAMICPROPS_FREQFLUCCORRFUNC_HPP
 
#include <string>
#include <vector>
 
#include "applications/dynamicProps/TimeCorrFunc.hpp"
#include "brains/SimInfo.hpp"
#include "primitives/StuntDouble.hpp"
#include "selection/SelectionManager.hpp"
#include "utils/Accumulator.hpp"
 
namespace OpenMD {
 
  //! Frequency Fluctuation Correlation Function
  /*! See <http://dx.doi.org/10.1021/jp010798o>
 
    Williams, Loring, and Fayer, J. Phys. Chem. B 2001, 105, 4068-4071 for
    details
 
    Makes an assumption that the frequency depends on the
    orientation of the dipole relative to the local Electric
    Field.  Requires a preCorrelate to compute the mean of
    \f$ = \langle \mathbf{E} \cdot \mathbf{u} \rangle \f$
  */
 
  class FreqFlucCorrFunc : public ObjectACF<RealType> {
  public:
    FreqFlucCorrFunc(SimInfo* info, const std::string& filename,
                     const std::string& sele1, const std::string& sele2);
 
  private:
    virtual int computeProperty1(int frame, StuntDouble* sd);
    virtual RealType calcCorrVal(int frame1, int frame2, int id1, int id2);
    virtual void validateSelection(SelectionManager& seleMan);
 
    std::vector<std::vector<RealType>> ue_;
    Utils::RealAccumulator ueStats_ {};
  };
}  // namespace OpenMD
 
#endif