ZconsStruct.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).
 */
 
#ifndef CONSTRAINTS_ZCONSSTRUCT_HPP
#define CONSTRAINTS_ZCONSSTRUCT_HPP
 
#include "primitives/Molecule.hpp"
 
namespace OpenMD {
 
  struct ZconstraintParam {
    RealType zTargetPos; /**< target zconstraint position */
    RealType kz;         /**< force constant */
    RealType cantVel;    /**< The velocity of cantilever */
  };
 
  struct ZconstraintMol {
    Molecule* mol;
    ZconstraintParam param;
    RealType fz;
    RealType zpos;
    RealType cantPos; /**< current position of cantilever */
    RealType endFixingTime;
  };
 
  struct ZconsData {
    int zmolIndex;
    RealType zforce;
    RealType zpos;
    RealType zconsPos;
  };
}  // namespace OpenMD
 
#endif