ZconsVisitor.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 VISITORS_ZCONSVISITOR_HPP
#define VISITORS_ZCONSVISITOR_HPP
 
#include "io/ZConsReader.hpp"
#include "primitives/RigidBody.hpp"
#include "visitors/AtomData.hpp"
#include "visitors/BaseVisitor.hpp"
 
namespace OpenMD {
 
  /**
   * @class ZConsVisitor
   * @note
   */
  class ZConsVisitor : public BaseVisitor {
  public:
    using BaseVisitor::visit;
    enum ZConsState { zsFixed = 0, zsMoving };
 
    ZConsVisitor(SimInfo* info);
    ~ZConsVisitor();
 
    virtual void visit(Atom* atom);
    virtual void visit(DirectionalAtom* datom);
    virtual void visit(RigidBody* rb);
 
    virtual void update();
 
    bool haveZconsMol() { return !zmolStates_.empty(); }
 
    virtual const std::string toString();
 
  protected:
    void internalVisit(StuntDouble* sd, const std::string& prefix);
    bool isZconstraint(int index, std::string& prefix);
    void readZconsFile(RealType time);
 
  private:
    std::vector<RealType> zconsPos;
    std::map<int, ZConsState> zmolStates_;
    RealType zconsTol_;
    RealType zconsTime_;
    std::string zconsFilename_;
    ZConsReader* zconsReader_;
    SimInfo* info_ {nullptr};
    Snapshot* currSnapshot_;
    std::map<int, int> zatomToZmol_;
  };
}  // namespace OpenMD
 
#endif  // _ZCONS_VISITOR_H_