MultipoleAdapter.hpp

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 * [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 TYPES_MULTIPOLEADAPTER_HPP
#define TYPES_MULTIPOLEADAPTER_HPP
 
#include "math/SquareMatrix3.hpp"
#include "types/AtomType.hpp"
#include "utils/GenericData.hpp"
 
using namespace std;
namespace OpenMD {
 
  string const MultipoleTypeID = "Multipole";
 
  struct MultipoleAtypeParameters {
    bool isDipole;
    bool isQuadrupole;
    Vector3d dipole;
    Mat3x3d quadrupole;
  };
  using MultipoleAtypeData = SimpleTypeData<MultipoleAtypeParameters>;
 
  class MultipoleAdapter {
  public:
    MultipoleAdapter(AtomType* AT) { at_ = AT; };
 
    void makeMultipole(Vector3d dipole, Mat3x3d quadrupole, bool isDipole,
                       bool isQuadrupole);
 
    bool isMultipole();
    bool isDipole();
    bool isQuadrupole();
 
    Vector3d getDipole();
    Mat3x3d getQuadrupole();
 
  private:
    AtomType* at_;
    MultipoleAtypeParameters getMultipoleParam();
  };
}  // namespace OpenMD
 
#endif