FluctuatingChargeConstraints.hpp

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 * [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_FLUCTUATINGCHARGECONSTRAINTS_HPP
#define INTEGRATORS_FLUCTUATINGCHARGECONSTRAINTS_HPP
 
#include "brains/SimInfo.hpp"
 
namespace OpenMD {
 
  class FluctuatingChargeConstraints {
  public:
    FluctuatingChargeConstraints(SimInfo* info);
    void setConstrainRegions(bool cr);
    void applyConstraints();
    void applyConstraintsOnChargeVelocities();
    int getNumberOfFlucQConstraints();
    int getNumberOfFlucQAtoms();
 
  protected:
    void initialize();
    SimInfo* info_ {nullptr};
    bool initialized_;
    bool hasFlucQ_;
    bool constrainRegions_;
    std::vector<int> regionKeys_;
    std::vector<RealType> regionForce_;
    std::vector<RealType> regionCMom_;
    std::vector<int> regionCharges_;
    std::vector<RealType> regionChargeMass_;
  };
}  // namespace OpenMD
 
#endif