FluctuatingChargePropagator.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 INTEGRATORS_FLUCTUATINGCHARGEPROPAGATOR_HPP
#define INTEGRATORS_FLUCTUATINGCHARGEPROPAGATOR_HPP
 
#include "brains/ForceManager.hpp"
#include "brains/SimInfo.hpp"
#include "brains/Thermo.hpp"
#include "flucq/FluctuatingChargeConstraints.hpp"
 
namespace OpenMD {
 
  /**
   * @class FluctuatingChargePropagator
   * @brief abstract class for propagating fluctuating charge variables
   */
  class FluctuatingChargePropagator {
  public:
    FluctuatingChargePropagator(SimInfo* info);
    virtual ~FluctuatingChargePropagator();
    virtual void initialize();
    virtual void updateSizes() = 0;
    virtual void moveA()       = 0;
    virtual void applyConstraints();
    virtual void moveB() = 0;
 
    virtual void PositionStep(RealType) {}
    virtual void VelocityStep(RealType) {}
 
    virtual void setForceManager(ForceManager* forceMan);
 
  protected:
    FluctuatingChargeParameters* fqParams_;
    FluctuatingChargeConstraints* fqConstraints_;
    SimInfo* info_ {nullptr};
    ForceManager* forceMan_;
    bool hasFlucQ_;
    bool initialized_;
  };
}  // namespace OpenMD
 
#endif