NPA.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 NPA.hpp
 * @author tlin
 * @date 11/19/2004
 * @version 1.0
 */
 
#ifndef INTEGRATORS_NPA_HPP
#define INTEGRATORS_NPA_HPP
 
#include "integrators/NPT.hpp"
 
namespace OpenMD {
 
  /**
   * @class NPA
   * Constant normal pressure and lateral surface area integrator
   * No thermostat!
   * @note Ikeguchi M.,J. Comput Chem, 25:529-542, 2004
   */
  class NPA : public NPT {
  public:
    NPA(SimInfo* info) : NPT(info) {}
 
  protected:
    Mat3x3d eta;
 
  private:
    /* we need to implement moveA and moveB separately to leave out the
     * thermostatting
     */
 
    virtual void moveA();
    virtual void moveB();
 
    virtual void evolveEtaA();
    virtual void evolveEtaB();
 
    virtual bool etaConverged();
 
    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 void scaleSimBox();
    virtual RealType calcConservedQuantity();
 
    virtual void loadEta();
    virtual void saveEta();
 
    Mat3x3d oldEta;
    Mat3x3d prevEta;
    Mat3x3d vScale;
  };
}  // namespace OpenMD
 
#endif  // INTEGRATORS_NPTF_HPP