LegendreCorrFunc.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_LEGENDRECORRFUNC_HPP
#define APPLICATIONS_DYNAMICPROPS_LEGENDRECORRFUNC_HPP
 
#include "applications/dynamicProps/TimeCorrFunc.hpp"
#include "math/Polynomial.hpp"
#include "math/SquareMatrix3.hpp"
 
namespace OpenMD {
 
  class LegendreCorrFunc : public ObjectACF<Vector3d> {
  public:
    LegendreCorrFunc(SimInfo* info, const std::string& filename,
                     const std::string& sele1, const std::string& sele2,
                     int order);
 
  protected:
    virtual int computeProperty1(int frame, StuntDouble* sd);
    virtual Vector3d calcCorrVal(int frame1, int frame2, int id1, int id2);
    virtual void validateSelection(SelectionManager& seleMan);
 
    int order_;
    DoublePolynomial legendre_;
    std::vector<std::vector<RotMat3x3d>> rotMats_;
  };
}  // namespace OpenMD
 
#endif