ChargeKineticCorrFunc.hpp

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 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
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 * [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_CHARGEKINETICCORRFUNC_HPP
#define APPLICATIONS_DYNAMICPROPS_CHARGEKINETICCORRFUNC_HPP
 
#include "applications/dynamicProps/TimeCorrFunc.hpp"
 
namespace OpenMD {
 
  class ChargeKineticCorrFunc : public ObjectCCF<RealType> {
  public:
    ChargeKineticCorrFunc(SimInfo* info, const std::string& filename,
                          const std::string& sele1, const std::string& sele2,
                          const RealType cutOff = 10.0);
 
  private:
    virtual void validateSelection(SelectionManager& seleMan);
    virtual int computeProperty1(int frame, StuntDouble* sd);
    virtual int computeProperty2(int frame, StuntDouble* sd);
    virtual RealType calcCorrVal(int frame1, int frame2, int id1, int id2);
    virtual void postCorrelate();
 
    std::vector<std::vector<RealType>> charges_;
    std::vector<std::vector<RealType>> kinetic_;
    Vector3d pos1_, pos2_;
 
    RealType sumCharge_;
    RealType sumKinetic_;
    RealType rcut_;
 
    int chargeCount_, kineticCount_;
    RealType propertyTemp;
  };
}  // namespace OpenMD
 
#endif