ConstraintPair.hpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * 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 CONSTRAINTS_CONTRAINTPAIR_HPP
#define CONSTRAINTS_CONTRAINTPAIR_HPP
 
#include "constraints/ConstraintElem.hpp"
#include "primitives/StuntDouble.hpp"
 
namespace OpenMD {
 
  /**
   * @class ConstraintPair
   * @todo document
   */
  class ConstraintPair {
  public:
    ConstraintPair(ConstraintElem* elem1, ConstraintElem* elem2, RealType len,
                   bool printForce) :
        consElem1_(elem1),
        consElem2_(elem2), dist2(len * len), printForce_(printForce) {}
 
    ~ConstraintPair() {
      delete consElem1_;
      delete consElem2_;
    }
    /** Return the first constraint elemet */
    ConstraintElem* getConsElem1() { return consElem1_; }
 
    /** Retunr the second constraint element */
    ConstraintElem* getConsElem2() { return consElem2_; }
 
    bool isMoved() { return consElem1_->getMoved() || consElem2_->getMoved(); }
    RealType getConsDistSquare() { return dist2; }
    void setConstraintForce(RealType frc) { force_ = frc; }
    void addConstraintForce(RealType frc) { force_ += frc; }
    void resetConstraintForce() { force_ = 0.0; }
    RealType getConstraintForce() { return force_; }
    bool getPrintForce() { return printForce_; }
 
  private:
    ConstraintElem* consElem1_;
    ConstraintElem* consElem2_;
    RealType dist2;
    RealType force_ {};
    bool printForce_;
  };
}  // namespace OpenMD
 
#endif