ConstraintPair.hpp

/*
 * Copyright (c) 2004-present, The University of Notre Dame. All rights
 * reserved.
 *
 * Redistribution and use in source and binary forms, with or without
 * modification, are permitted provided that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright notice,
 *    this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright notice,
 *    this list of conditions and the following disclaimer in the documentation
 *    and/or other materials provided with the distribution.
 *
 * 3. Neither the name of the copyright holder nor the names of its
 *    contributors may be used to endorse or promote products derived from
 *    this software without specific prior written permission.
 *
 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
 * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
 * CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
 * SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
 * INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
 * CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 * POSSIBILITY OF SUCH DAMAGE.
 *
 * 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 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