DirectionalAtom.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).
 */
 
/**
 * @file DirectionalAtom.hpp
 * @author    tlin
 * @date  10/23/2004
 * @version 1.0
 */
 
#ifndef PRIMITIVES_DIRECTIONALATOM_HPP
#define PRIMITIVES_DIRECTIONALATOM_HPP
 
#include "primitives/Atom.hpp"
#include "types/AtomType.hpp"
 
namespace OpenMD {
  class DirectionalAtom : public Atom {
  public:
    DirectionalAtom(AtomType* dAtomType);
    /**
     * Returns the inertia tensor of this stuntdouble
     * @return the inertia tensor of this stuntdouble
     */
    virtual Mat3x3d getI();
 
    /**
     * Sets  the previous rotation matrix of this stuntdouble
     * @param a  new rotation matrix
     */
    virtual void setPrevA(const RotMat3x3d& a);
 
    /**
     * Sets  the current rotation matrix of this stuntdouble
     * @param a  new rotation matrix
     */
    virtual void setA(const RotMat3x3d& a);
 
    /**
     * Sets  the rotation matrix of this stuntdouble in specified snapshot
     * @param a rotation matrix to be set
     * @param snapshotNo
     * @see #getA
     */
    virtual void setA(const RotMat3x3d& a, int snapshotNo);
 
    /**
     * Left multiple rotation matrix by another rotation matrix
     * @param m a rotation matrix
     */
    void rotateBy(const RotMat3x3d& m);
 
    /**
     * Returns the gradient of this stuntdouble
     * @return the gradient of this stuntdouble
     */
    virtual std::vector<RealType> getGrad();
 
    virtual void accept(BaseVisitor* v);
 
  private:
    Mat3x3d I_;
    Vector3d dipole_;     // body fixed dipole vector
    Mat3x3d quadrupole_;  // body fixed quadrupole tensor
  };
}  // namespace OpenMD
 
#endif  // PRIMITIVES_DIRECTIONALATOM_HPP