MAWInteractionType.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_MAWINTERACTIONTYPE_HPP
#define TYPES_MAWINTERACTIONTYPE_HPP
 
#include "types/NonBondedInteractionType.hpp"
 
namespace OpenMD {
  /**
   * @class MAWInteractionType
   *
 
   * MAWInteractionType (Metal-Angular-Water) is one of the basic
   * Metal-to-NonMetal interaction types.
   *
   * \f[ V =  D_e * \exp(-a(r-r_e)) * (\exp(-a(r-r_e)) - 2) *
                         (1 + ca1*(1-\sqrt(3)*\cos(\theta))^2 +
                              cb1*3*(\sin(\theta)*\cos(\phi))^2) \f]
 
   * The spherical coordinates are defined in the body-fixed frame
   * of a rigid-body water molecule (HO bonds are on the Y-Z plane)
   * and the dipole vector of the water molecule points along the
   * Z-axis.  A metal atom's position is uniquely defined by a set
   * of spherical polar coordinates \f$(r, \theta, \phi)\f$ in the
   * body-fixed frame of each water molecule.
   */
 
  class MAWInteractionType : public NonBondedInteractionType {
  public:
    MAWInteractionType(RealType myD0, RealType myBeta0, RealType myR0,
                       RealType myCa1, RealType myCb1) {
      D_e  = myD0;
      beta = myBeta0;
      r_e  = myR0;
      ca1  = myCa1;
      cb1  = myCb1;
      setMAW();
    }
    RealType getD() { return D_e; }
 
    RealType getBeta() { return beta; }
 
    RealType getR() { return r_e; }
 
    RealType getCA1() { return ca1; }
 
    RealType getCB1() { return cb1; }
 
  private:
    RealType D_e;
    RealType beta;
    RealType r_e;
    RealType ca1;
    RealType cb1;
  };
}  // namespace OpenMD
 
#endif