ConstraintElem.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_CONTRAINTELEM_HPP
#define CONSTRAINTS_CONTRAINTELEM_HPP
 
#include <memory>
 
#include "primitives/StuntDouble.hpp"
#include "utils/GenericData.hpp"
#include "utils/simError.h"
 
namespace OpenMD {
 
  /**
   * @class ConstraintElem ConstraintElem.hpp "constraints/ConstraintElem.hpp"
   * An adapter class of StuntDouble which is used at constraint algorithm
   */
 
  class ConstraintElem {
  public:
    ConstraintElem(StuntDouble* sd) : sd_(sd) {
      std::shared_ptr<GenericData> movedData = sd_->getPropertyByName("Moved");
      if (movedData != nullptr) {  // if generic data with keyword "moved"
                                   // exists, assign it to moved_
        moved_ = std::dynamic_pointer_cast<BoolGenericData>(movedData);
        if (moved_ == nullptr) {
          snprintf(
              painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
              "Generic Data with keyword Moved exists, however, it can not "
              "be casted to a BoolGenericData.\n");
          painCave.isFatal = 1;
          ;
          simError();
        }
      } else {  // if generic data with keyword "moved" does not exist, create
                // it
        moved_ = std::make_shared<BoolGenericData>("Moved");
        sd_->addProperty(moved_);
      }
 
      std::shared_ptr<GenericData> movingData =
          sd_->getPropertyByName("Moving");
      if (movingData != nullptr) {
        moving_ = std::dynamic_pointer_cast<BoolGenericData>(movingData);
        if (moving_ == nullptr) {
          snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
                   "Generic Data with keyword Moving exists, however, it can "
                   "not be casted to a BoolGenericData.\n");
          painCave.isFatal = 1;
          ;
          simError();
        }
      } else {
        moving_ = std::make_shared<BoolGenericData>("Moving");
        sd_->addProperty(moving_);
      }
    }
 
    bool getMoved() { return moved_->getData(); }
    void setMoved(bool moved) { moved_->setData(moved); }
 
    bool getMoving() { return moving_->getData(); }
    void setMoving(bool moving) { moving_->setData(moving); }
 
    StuntDouble* getStuntDouble() { return sd_; }
 
    /**
     * Returns the global index of this stuntRealType.
     * @return  the global index of this stuntdouble
     */
    int getGlobalIndex() { return sd_->getGlobalIndex(); }
 
    /**
     * Sets the global index of this stuntRealType.
     * @param index new global index to be set
     */
    void setGlobalIndex(int index) { sd_->setGlobalIndex(index); }
 
    /**
     * Returns the local index of this stuntdouble
     * @return the local index of this stuntdouble
     */
    int getLocalIndex() { return sd_->getLocalIndex(); }
 
    /**
     * Sets the local index of this stuntdouble
     * @param index new index to be set
     */
    void setLocalIndex(int index) { sd_->setLocalIndex(index); }
 
    /**
     * Sets the Snapshot Manager of this stuntdouble
     */
    void setSnapshotManager(SnapshotManager* sman) {
      sd_->setSnapshotManager(sman);
    }
 
    /**
     * Tests if this stuntdouble is an atom
     * @return true is this stuntdouble is an atom(or a directional atom),
     * return false otherwise
     */
    bool isAtom() { return sd_->isAtom(); }
 
    /**
     * Tests if this stuntdouble is an directional atom
     * @return true if this stuntdouble is an directional atom, return false
     * otherwise
     */
    bool isDirectionalAtom() { return sd_->isDirectional(); }
 
    /**
     * Tests if this stuntdouble is a rigid body.
     * @return true if this stuntdouble is a rigid body, otherwise return false
     */
    bool isRigidBody() { return sd_->isRigidBody(); }
 
    /**
     * Tests if this stuntdouble is a directional one.
     * @return true is this stuntdouble is a directional atom or a rigid body,
     * return false otherwise
     */
    bool isDirectional() { return sd_->isDirectional(); }
 
    /**
     * Returns the previous position of this stuntdouble
     * @return the position of this stuntdouble
     */
    Vector3d getPrevPos() { return sd_->getPrevPos(); }
 
    /**
     * Returns the current position of this stuntdouble
     * @return the position of this stuntdouble
     */
    Vector3d getPos() { return sd_->getPos(); }
 
    /**
     * Returns the position of this stuntdouble in specified snapshot
     * @return the position of this stuntdouble
     * @param snapshotNo
     */
    Vector3d getPos(int snapshotNo) { return sd_->getPos(snapshotNo); }
 
    /**
     * Sets  the previous position of this stuntdouble
     * @param pos  new position
     * @see #getPos
     */
    void setPrevPos(const Vector3d& pos) { sd_->setPrevPos(pos); }
 
    /**
     * Sets  the current position of this stuntdouble
     * @param pos  new position
     */
    void setPos(const Vector3d& pos) { sd_->setPos(pos); }
 
    /**
     * Sets  the position of this stuntdouble in specified snapshot
     * @param pos position to be set
     * @param snapshotNo
     * @see #getPos
     */
    void setPos(const Vector3d& pos, int snapshotNo) {
      sd_->setPos(pos, snapshotNo);
    }
 
    /**
     * Returns the previous velocity of this stuntdouble
     * @return the velocity of this stuntdouble
     */
    Vector3d getPrevVel() { return sd_->getPrevVel(); }
 
    /**
     * Returns the current velocity of this stuntdouble
     * @return the velocity of this stuntdouble
     */
    Vector3d getVel() { return sd_->getVel(); }
 
    /**
     * Returns the velocity of this stuntdouble in specified snapshot
     * @return the velocity of this stuntdouble
     * @param snapshotNo
     */
 
    Vector3d getVel(int snapshotNo) { return sd_->getVel(snapshotNo); }
 
    /**
     * Sets  the previous velocity of this stuntdouble
     * @param vel  new velocity
     * @see #getVel
     */
    void setPrevVel(const Vector3d& vel) { sd_->setPrevVel(vel); }
 
    /**
     * Sets  the current velocity of this stuntdouble
     * @param vel  new velocity
     */
    void setVel(const Vector3d& vel) { sd_->setVel(vel); }
 
    /**
     * Sets  the velocity of this stuntdouble in specified snapshot
     * @param vel velocity to be set
     * @param snapshotNo
     * @see #getVel
     */
    void setVel(const Vector3d& vel, int snapshotNo) {
      sd_->setVel(vel, snapshotNo);
    }
 
    /**
     * Returns the previous rotation matrix of this stuntdouble
     * @return the rotation matrix of this stuntdouble
     */
    RotMat3x3d getPrevA() { return sd_->getPrevA(); }
 
    /**
     * Returns the current rotation matrix of this stuntdouble
     * @return the rotation matrix of this stuntdouble
     */
    RotMat3x3d getA() { return sd_->getA(); }
 
    /**
     * Returns the rotation matrix of this stuntdouble in specified snapshot
     *
     * @return the rotation matrix of this stuntdouble
     * @param snapshotNo
     */
    RotMat3x3d getA(int snapshotNo) { return sd_->getA(snapshotNo); }
 
    /**
     * Sets  the previous rotation matrix of this stuntdouble
     * @param a  new rotation matrix
     * @see #getA
     */
    void setPrevA(const RotMat3x3d& a) { sd_->setPrevA(a); }
 
    /**
     * Sets  the current rotation matrix of this stuntdouble
     * @param a  new rotation matrix
     */
    void setA(const RotMat3x3d& a) { sd_->setA(a); }
 
    /**
     * Sets  the rotation matrix of this stuntdouble in specified snapshot
     * @param a rotation matrix to be set
     * @param snapshotNo
     * @see #getA
     */
    void setA(const RotMat3x3d& a, int snapshotNo) { sd_->setA(a, snapshotNo); }
 
    /**
     * Returns the previous angular momentum of this stuntdouble (body-fixed).
     * @return the angular momentum of this stuntdouble
     */
    Vector3d getPrevJ() { return sd_->getPrevJ(); }
 
    /**
     * Returns the current angular momentum of this stuntdouble (body -fixed).
     * @return the angular momentum of this stuntdouble
     */
    Vector3d getJ() { return sd_->getJ(); }
 
    /**
     * Returns the angular momentum of this stuntdouble in specified snapshot
     * (body-fixed).
     * @return the angular momentum of this stuntdouble
     * @param snapshotNo
     */
    Vector3d getJ(int snapshotNo) { return sd_->getJ(snapshotNo); }
 
    /**
     * Sets  the previous angular momentum of this stuntdouble (body-fixed).
     * @param angMom  new angular momentum
     * @see #getJ
     */
    void setPrevJ(const Vector3d& angMom) { sd_->setPrevJ(angMom); }
 
    /**
     * Sets  the current angular momentum of this stuntdouble (body-fixed).
     * @param angMom  new angular momentum
     */
    void setJ(const Vector3d& angMom) { sd_->setJ(angMom); }
 
    /**
     * Sets the angular momentum of this stuntdouble in specified
     * snapshot(body-fixed).
     * @param angMom angular momentum to be set
     * @param snapshotNo
     * @see #getJ
     */
    void setJ(const Vector3d& angMom, int snapshotNo) {
      sd_->setJ(angMom, snapshotNo);
    }
 
    /**
     * Returns the previous quaternion of this stuntdouble
     * @return the quaternion of this stuntdouble
     */
    Quat4d getPrevQ() { return sd_->getPrevQ(); }
 
    /**
     * Returns the current quaternion of this stuntdouble
     * @return the quaternion of this stuntdouble
     */
    Quat4d getQ() { return sd_->getQ(); }
 
    /**
     * Returns the quaternion of this stuntdouble in specified snapshot
     * @return the quaternion of this stuntdouble
     * @param snapshotNo
     */
    Quat4d getQ(int snapshotNo) { return sd_->getQ(snapshotNo); }
 
    /**
     * Sets  the previous quaternion of this stuntdouble
     * @param q  new quaternion
     * @note actual storage data is rotation matrix
     */
    void setPrevQ(const Quat4d& q) { sd_->setPrevQ(q); }
 
    /**
     * Sets  the current quaternion of this stuntdouble
     * @param q  new quaternion
     * @note actual storage data is rotation matrix
     */
    void setQ(const Quat4d& q) { sd_->setQ(q); }
 
    /**
     * Sets  the quaternion of this stuntdouble in specified snapshot
     *
     * @param q quaternion to be set
     * @param snapshotNo
     * @note actual storage data is rotation matrix
     */
    void setQ(const Quat4d& q, int snapshotNo) { sd_->setQ(q, snapshotNo); }
 
    /**
     * Returns the previous euler angles of this stuntdouble
     * @return the euler angles of this stuntdouble
     */
    Vector3d getPrevEuler() { return sd_->getPrevEuler(); }
 
    /**
     * Returns the current euler angles of this stuntdouble
     * @return the euler angles of this stuntdouble
     */
    Vector3d getEuler() { return sd_->getEuler(); }
 
    /**
     * Returns the euler angles of this stuntdouble in specified snapshot.
     * @return the euler angles of this stuntdouble
     * @param snapshotNo
     */
    Vector3d getEuler(int snapshotNo) { return sd_->getEuler(snapshotNo); }
 
    /**
     * Sets  the previous euler angles of this stuntRealType.
     * @param euler  new euler angles
     * @see #getEuler
     * @note actual storage data is rotation matrix
     */
    void setPrevEuler(const Vector3d& euler) { sd_->setPrevEuler(euler); }
 
    /**
     * Sets  the current euler angles of this stuntdouble
     * @param euler  new euler angles
     */
    void setEuler(const Vector3d& euler) { sd_->setEuler(euler); }
 
    /**
     * Sets  the euler angles  of this stuntdouble in specified snapshot
     *
     * @param euler euler angles to be set
     * @param snapshotNo
     * @note actual storage data is rotation matrix
     */
    void setEuler(const Vector3d& euler, int snapshotNo) {
      sd_->setEuler(euler, snapshotNo);
    }
 
    /**
     * Returns the previous dipole vector of this stuntDouble
     * @return the dipole vector of this stuntDouble
     */
    Vector3d getPrevDipole() { return sd_->getPrevDipole(); }
 
    /**
     * Returns the current dipole vector of this stuntDouble
     * @return the dipole vector of this stuntDouble
     */
    Vector3d getDipole() { return sd_->getDipole(); }
 
    /**
     * Returns the dipole vector of this stuntDouble in specified snapshot
     *
     * @return the dipole vector of this stuntDouble
     * @param snapshotNo
     */
    Vector3d getDipole(int snapshotNo) { return sd_->getDipole(snapshotNo); }
 
    /**
     * Returns the previous quadrupole tensor of this stuntDouble
     * @return the quadrupole tensor of this stuntDouble
     */
    Mat3x3d getPrevQuadrupole() { return sd_->getPrevQuadrupole(); }
 
    /**
     * Returns the current quadrupole tensor of this stuntDouble
     * @return the quadrupole tensor of this stuntDouble
     */
    Mat3x3d getQuadrupole() { return sd_->getQuadrupole(); }
 
    /**
     * Returns the quadrupole tensor of this stuntDouble in specified snapshot
     *
     * @return the quadrupole tensor of this stuntDouble
     * @param snapshotNo
     */
    Mat3x3d getQuadrupole(int snapshotNo) {
      return sd_->getQuadrupole(snapshotNo);
    }
 
    /**
     * Returns the previous force of this stuntdouble
     * @return the force of this stuntdouble
     */
    Vector3d getPrevFrc() { return sd_->getPrevFrc(); }
 
    /**
     * Returns the current force of this stuntdouble
     * @return the force of this stuntdouble
     */
    Vector3d getFrc() { return sd_->getFrc(); }
 
    /**
     * Returns the force of this stuntdouble in specified snapshot
     *
     * @return the force of this stuntdouble
     * @param snapshotNo
     */
    Vector3d getFrc(int snapshotNo) { return sd_->getFrc(snapshotNo); }
 
    /**
     * Sets  the previous force of this stuntdouble
     *
     * @param frc  new force
     * @see #getFrc
     */
    void setPrevFrc(const Vector3d& frc) { sd_->setPrevFrc(frc); }
 
    /**
     * Sets  the current force of this stuntdouble
     * @param frc  new force
     */
    void setFrc(const Vector3d& frc) { sd_->setFrc(frc); }
 
    /**
     * Sets  the force of this stuntdouble in specified snapshot
     *
     * @param frc force to be set
     * @param snapshotNo
     * @see #getFrc
     */
    void setFrc(const Vector3d& frc, int snapshotNo) {
      sd_->setFrc(frc, snapshotNo);
    }
 
    /**
     * Adds force into the previous force of this stuntdouble
     *
     * @param frc  new force
     * @see #getFrc
     */
    void addPrevFrc(const Vector3d& frc) { sd_->addPrevFrc(frc); }
 
    /**
     * Adds force into the current force of this stuntdouble
     * @param frc  new force
     */
    void addFrc(const Vector3d& frc) { sd_->addFrc(frc); }
 
    /**
     * Adds force into the force of this stuntdouble in specified snapshot
     *
     * @param frc force to be set
     * @param snapshotNo
     * @see #getFrc
     */
    void addFrc(const Vector3d& frc, int snapshotNo) {
      sd_->addFrc(frc, snapshotNo);
    }
 
    /**
     * Returns the previous torque of this stuntdouble
     * @return the torque of this stuntdouble
     */
    Vector3d getPrevTrq() { return sd_->getPrevTrq(); }
 
    /**
     * Returns the current torque of this stuntdouble
     * @return the torque of this stuntdouble
     */
    Vector3d getTrq() { return sd_->getTrq(); }
 
    /**
     * Returns the torque of this stuntdouble in specified snapshot
     *
     * @return the torque of this stuntdouble
     * @param snapshotNo
     */
    Vector3d getTrq(int snapshotNo) { return sd_->getTrq(snapshotNo); }
 
    /**
     * Sets  the previous torque of this stuntdouble
     *
     * @param trq  new torque
     * @see #getTrq
     */
    void setPrevTrq(const Vector3d& trq) { sd_->setPrevTrq(trq); }
 
    /**
     * Sets  the current torque of this stuntdouble
     * @param trq  new torque
     */
    void setTrq(const Vector3d& trq) { sd_->setTrq(trq); }
 
    /**
     * Sets  the torque of this stuntdouble in specified snapshot
     *
     * @param trq torque to be set
     * @param snapshotNo
     * @see #getTrq
     */
    void setTrq(const Vector3d& trq, int snapshotNo) {
      sd_->setTrq(trq, snapshotNo);
    }
 
    /**
     * Adds torque into the previous torque of this stuntdouble
     *
     * @param trq  new torque
     * @see #getTrq
     */
    void addPrevTrq(const Vector3d& trq) { sd_->addPrevTrq(trq); }
 
    /**
     * Adds torque into the current torque of this stuntdouble
     * @param trq  new torque
     */
    void addTrq(const Vector3d& trq) { sd_->addTrq(trq); }
 
    /**
     * Adds torque into the torque of this stuntdouble in specified snapshot
     *
     * @param trq torque to be add
     * @param snapshotNo
     * @see #getTrq
     */
    void addTrq(const Vector3d& trq, int snapshotNo) {
      sd_->addTrq(trq, snapshotNo);
    }
 
    /** Set the force of this stuntdouble to zero */
    void zeroForcesAndTorques() { sd_->zeroForcesAndTorques(); }
    /**
     * Returns the inertia tensor of this stuntdouble
     * @return the inertia tensor of this stuntdouble
     */
    Mat3x3d getI() { return sd_->getI(); }
 
    /**
     * Returns the gradient of this stuntdouble
     * @return the gradient of this stuntdouble
     */
    std::vector<RealType> getGrad() { return sd_->getGrad(); }
 
    /**
     * Tests the  if this stuntdouble is a  linear rigidbody
     *
     * @return true if this stuntdouble is a  linear rigidbody, otherwise return
     * false
     * @note atom and directional atom will always return false
     *
     * @see #linearAxis
     */
    bool isLinear() { return sd_->isLinear(); }
 
    /**
     * Returns the linear axis of the rigidbody, atom and directional atom will
     * always return -1
     *
     * @return the linear axis of the rigidbody
     *
     * @see #isLinear
     */
    int linearAxis() { return sd_->linearAxis(); }
 
    /** Returns the mass of this stuntdouble */
    RealType getMass() { return sd_->getMass(); }
 
    /**
     * Sets the mass of this stuntdoulbe
     * @param mass the mass to be set
     */
    void setMass(RealType mass) { sd_->setMass(mass); }
 
    /** Returns the name of this stuntdouble */
    std::string getType() { return sd_->getType(); }
 
    /** Sets the name of this stuntRealType*/
    void setType(const std::string& name) { sd_->setType(name); }
 
    /**
     * Converts a lab fixed vector to a body fixed vector.
     * @return body fixed vector
     * @param v lab fixed vector
     */
    Vector3d lab2Body(const Vector3d& v) { return sd_->lab2Body(v); }
 
    /**
     * Converts a body fixed vector to a lab fixed vector.
     * @return corresponding lab fixed vector
     * @param v body fixed vector
     */
    Vector3d body2Lab(const Vector3d& v) { return sd_->body2Lab(v); }
    /**
     * <p>
     * The purpose of the Visitor Pattern is to encapsulate an operation that
     * you want to perform on the elements of a data structure. In this way, you
     * can change the operation being performed on a structure without the need
     * of changing the classes of the elements that you are operating on. Using
     * a Visitor pattern allows you to decouple the classes for the data
     * structure and the algorithms used upon them
     * </p>
     * @param v visitor
     */
    void accept(BaseVisitor* v) { sd_->accept(v); }
 
    // below functions are just forward functions
    /**
     * Adds property into property map
     * @param genData GenericData to be added into PropertyMap
     */
    void addProperty(std::shared_ptr<GenericData> genData) {
      sd_->addProperty(genData);
    }
 
    /**
     * Removes property from PropertyMap by name
     * @param propName the name of property to be removed
     */
    void removeProperty(const std::string& propName) {
      sd_->removeProperty(propName);
    }
 
    /**
     * Returns all names of properties
     * @return all names of properties
     */
    std::vector<std::string> getPropertyNames() {
      return sd_->getPropertyNames();
    }
 
    /**
     * Returns all of the properties in PropertyMap
     * @return all of the properties in PropertyMap
     */
    std::vector<std::shared_ptr<GenericData>> getProperties() {
      return sd_->getProperties();
    }
 
    /**
     * Returns property
     * @param propName name of property
     * @return a pointer point to property with propName. If no property named
     * propName exists, return NULL
     */
    std::shared_ptr<GenericData> getPropertyByName(
        const std::string& propName) {
      return sd_->getPropertyByName(propName);
    }
 
  private:
    StuntDouble* sd_;
    std::shared_ptr<BoolGenericData> moved_;
    std::shared_ptr<BoolGenericData> moving_;
  };
}  // namespace OpenMD
 
#endif