Atom.hpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
/**
 * @file Atom.hpp
 * @author    tlin
 * @date  10/22/2004
 * @version 1.0
 */
 
#ifndef PRIMITIVES_ATOM_HPP
#define PRIMITIVES_ATOM_HPP
 
#include "primitives/StuntDouble.hpp"
#include "types/AtomType.hpp"
 
namespace OpenMD {
  class Atom : public StuntDouble {
  public:
    Atom(AtomType* at);
 
    virtual std::string getType() { return atomType_->getName(); }
 
    /**
     * Returns the inertia tensor of this stuntdouble
     * @return the inertia tensor of this stuntdouble
     */
    virtual Mat3x3d getI();
 
    /**
     * Returns the gradient of this stuntdouble
     * @return the inertia tensor of this stuntdouble
     */
    virtual std::vector<RealType> getGrad();
 
    virtual void accept(BaseVisitor* v);
 
    /**
     * Returns the AtomType of this Atom.
     * @return the atom type of this atom
     */
    AtomType* getAtomType() { return atomType_; }
 
    // forward  functions of AtomType class
    bool isCharge() { return atomType_->isCharge(); }
 
    bool isDirectional() { return atomType_->isDirectional(); }
 
    bool isDipole() { return atomType_->isDipole(); }
 
    bool isMultipole() { return atomType_->isMultipole(); }
 
    bool isGayBerne() { return atomType_->isGayBerne(); }
 
    bool isSticky() { return atomType_->isSticky(); }
 
    bool isShape() { return atomType_->isShape(); }
 
    bool isMetal() { return atomType_->isMetal(); }
 
    bool isFluctuatingCharge() { return atomType_->isFluctuatingCharge(); }
 
    int getIdent() { return atomType_->getIdent(); }
 
    RealType getChargeMass() { return chargeMass_; }
 
    void setChargeMass(RealType cm) { chargeMass_ = cm; }
 
  protected:
    AtomType* atomType_;
    RealType chargeMass_;
  };
}  // namespace OpenMD
 
#endif  // PRIMITIVES_ATOM_HPP