RestraintForceModifier.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 RESTRAINTS_RESTRAINTFORCEMODIFIER_HPP
#define RESTRAINTS_RESTRAINTFORCEMODIFIER_HPP
 
#include <map>
#include <string>
#include <vector>
 
#include "brains/ForceModifier.hpp"
#include "brains/Snapshot.hpp"
#include "io/RestWriter.hpp"
#include "restraints/Restraint.hpp"
 
namespace OpenMD {
 
  class RestraintForceModifier : public ForceModifier {
  public:
    RestraintForceModifier(SimInfo* info);
    virtual ~RestraintForceModifier();
 
    void modifyForces() override;
 
  protected:
    RealType doRestraints(RealType scalingFactor);
    RealType getUnscaledPotential() { return unscaledPotential_; }
 
  private:
    std::vector<Restraint*> restraints_;
    std::vector<Molecule*> restrainedMols_;
    std::vector<StuntDouble*> restrainedObjs_;
    RealType unscaledPotential_;
 
    std::vector<std::map<int, Restraint::RealPair>> restInfo_;
    std::string restOutput_;
    RealType currRestTime_;
    RealType restTime_;
    RestWriter* restOut;
    Snapshot* currSnapshot_;
  };
}  // namespace OpenMD
 
#endif  // RESTRAINTS_RESTRAINTFORCEMODIFIER_HPP