NPTi.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).
 */
 
/**
 * @file NPTi.hpp
 * @author tlin
 * @date 11/19/2004
 * @version 1.0
 */
 
#ifndef INTEGRATORS_NPTI_HPP
#define INTEGRATORS_NPTI_HPP
 
#include "integrators/NPT.hpp"
 
namespace OpenMD {
 
  class NPTi : public NPT {
  public:
    NPTi(SimInfo* info);
 
  private:
    virtual void evolveEtaA();
    virtual void evolveEtaB();
 
    virtual bool etaConverged();
 
    virtual void scaleSimBox();
 
    virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel);
    virtual void getVelScaleB(Vector3d& sc, int index);
    virtual void getPosScale(const Vector3d& pos, const Vector3d& COM,
                             int index, Vector3d& sc);
 
    virtual void calcVelScale();
    virtual RealType calcConservedQuantity();
 
    virtual void loadEta();
    virtual void saveEta();
 
    RealType eta;
    RealType oldEta;
    RealType prevEta;
    RealType vScale;
  };
}  // namespace OpenMD
 
#endif  // INTEGRATORS_NPTI_HPP