ShapeAtomType.hpp

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 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *
 * [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).
 */
 
/**
 * @file ShapeAtomType.hpp
 * @author Dan Gezelter
 * @date 10/18/2004
 * @version 1.0
 */
 
#ifndef TYPES_SHAPEATOMTYPE_HPP
#define TYPES_SHAPEATOMTYPE_HPP
 
#include <vector>
 
#include "math/RealSphericalHarmonic.hpp"
#include "math/SquareMatrix3.hpp"
#include "utils/GenericData.hpp"
#include "utils/simError.h"
 
namespace OpenMD {
  class ShapeAtomType {
  public:
    ShapeAtomType() {}
    ~ShapeAtomType();
 
    std::vector<RealSphericalHarmonic*> getContactFuncs(void) {
      return contactFuncs;
    }
    std::vector<RealSphericalHarmonic*> getRangeFuncs(void) {
      return rangeFuncs;
    }
    std::vector<RealSphericalHarmonic*> getStrengthFuncs(void) {
      return strengthFuncs;
    }
 
    void setContactFuncs(std::vector<RealSphericalHarmonic*> cf) {
      contactFuncs = cf;
    }
    void setRangeFuncs(std::vector<RealSphericalHarmonic*> rf) {
      rangeFuncs = rf;
    }
    void setStrengthFuncs(std::vector<RealSphericalHarmonic*> sf) {
      strengthFuncs = sf;
    }
 
    /**
     * Gets the value of the contact function at a particular orientation
     * @param costheta
     * @param phi
     */
    RealType getContactValueAt(RealType costheta, RealType phi);
 
    /**
     * Gets the value of the range function at a particular orientation
     * @param costheta
     * @param phi
     */
    RealType getRangeValueAt(RealType costheta, RealType phi);
 
    /**
     * Gets the value of the strength function at a particular orientation
     * @param costheta
     * @param phi
     */
    RealType getStrengthValueAt(RealType costheta, RealType phi);
 
  private:
    std::vector<RealSphericalHarmonic*> contactFuncs;  // The contact functions
    std::vector<RealSphericalHarmonic*> rangeFuncs;    // The range functions
    std::vector<RealSphericalHarmonic*>
        strengthFuncs;  // The strength functions
  };
 
  using ShapeAtypeData = SimpleTypeData<ShapeAtomType*>;
}  // namespace OpenMD
 
#endif