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tim |
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/*
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* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project
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*
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* Contact: oopse@oopse.org
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*
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* This program is free software; you can redistribute it and/or
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* modify it under the terms of the GNU Lesser General Public License
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* as published by the Free Software Foundation; either version 2.1
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* of the License, or (at your option) any later version.
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* All we ask is that proper credit is given for our work, which includes
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* - but is not limited to - adding the above copyright notice to the beginning
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* of your source code files, and to any copyright notice that you may distribute
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* with programs based on this work.
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*
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* This program is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU Lesser General Public License for more details.
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*
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* You should have received a copy of the GNU Lesser General Public License
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* along with this program; if not, write to the Free Software
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* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
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*
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*/
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#ifndef CONSTRAINTS_ZCONSTRAINTFORCEMANAGER_HPP
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#define CONSTRAINTS_ZCONSTRAINTFORCEMANAGER_HPP
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#include <list>
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#include <string>
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#include <vector>
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#include "brains/ForceManager.hpp"
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#include "constraints/ZconsStruct.hpp"
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tim |
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#include "io/ZConsWriter.hpp"
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tim |
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namespace oopse {
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class ZconstraintForceManager : public ForceManager {
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public:
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ZconstraintForceManager(SimInfo* info);
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tim |
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~ZconstraintForceManager();
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tim |
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virtual void calcForces(bool needPotential, bool needStress);
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double getZConsTime() { return zconsTime_; }
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std::string getZConsOutput() { return zconsOutput_; }
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void update();
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virtual void init();
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private:
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bool isZMol(Molecule* mol);
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void thermalize(void);
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void zeroVelocity();
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void doZconstraintForce();
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void doHarmonic();
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bool checkZConsState();
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void updateZPos();
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void updateCantPos();
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void calcTotalMassMovingZMols();
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bool haveMovingZMols();
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bool haveFixedZMols();
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double getZTargetPos(int index);
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double getZFOfFixedZMols(Molecule* mol, StuntDouble* sd, double totalForce) ;
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double getZFOfMovingMols(Molecule* mol, double totalForce) ;
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double getHFOfFixedZMols(Molecule* mol, StuntDouble* sd, double totalForce);
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tim |
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double getHFOfUnconsMols(Molecule* mol, double totalForce);
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tim |
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std::list<ZconstraintMol> movingZMols_; /**< moving zconstraint molecules*/
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std::list<ZconstraintMol> fixedZMols_; /**< fixed zconstraint molecules*/
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std::vector<Molecule*> unzconsMols_; /**< free molecules*/
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double zconsTime_;
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std::string zconsOutput_;
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double zconsTol_;
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bool usingSMD_;
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double zconsFixingTime_;
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double zconsGap_;
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bool usingZconsGap_;
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double dt_;
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const static int whichDirection = 2;
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std::map<int, ZconstraintParam> allZMolIndices_;
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Snapshot* currSnapshot_;
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double currZconsTime_;
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double totMassMovingZMols_;
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double totMassUnconsMols_; /**< mass of unconstraint molecules in the whole system (never change) */
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ZConsWriter* fzOut;
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const static double infiniteTime = 1e31;
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};
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}
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#endif
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