NPTsz.hpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * 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 INTEGRATORS_NPTSZ_HPP
#define INTEGRATORS_NPTSZ_HPP
 
#include "integrators/NPTf.hpp"
 
namespace OpenMD {
 
  /**
   * A utility integrator (much like NPTxyz) but which keeps the
   * relative scaling of x & y fixed.  The z-axis can float separately
   * from the x & y axes.  There is no known conserved quantity for
   * this integrator, but we still compute the equivalent quantity
   * from a fully flexible constant pressure integrator.
   */
  class NPTsz : public NPTf {
  public:
    NPTsz(SimInfo* info);
 
  private:
    virtual void scaleSimBox();
    virtual RealType calcConservedQuantity();
    virtual void loadEta();
 
    unsigned int axis_, axis1_, axis2_;
  };
}  // namespace OpenMD
 
#endif