SDKBend.hpp

/*
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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
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 * 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).
 */
 
#ifndef PRIMITIVES_SDKBEND_HPP
#define PRIMITIVES_SDKBEND_HPP
 
#include "primitives/Bend.hpp"
#include "primitives/Bond.hpp"
#include "types/SDKBendType.hpp"
 
namespace OpenMD {
 
  class SDKBend : public Bend {
  public:
    SDKBend(Atom* atom1, Atom* atom2, Atom* atom3, SDKBendType* bt);
    virtual ~SDKBend();
    virtual void calcForce(RealType& angle, bool doParticlePot);
 
  protected:
    virtual SDKBendType* getSDKBendType() {
      return static_cast<SDKBendType*>(bendType_);
    }
 
  private:
    Bond* bond_;
  };
}  // namespace OpenMD
 
#endif