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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 "primitives/Molecule.hpp" |
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namespace oopse { |
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struct ZconstraintParam { |
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double zTargetPos; /**< target zconstraint position */ |
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double kz; /**< force constant */ |
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double cantVel; /**< The velocity of cantilever */ |
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}; |
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struct ZconstraintMol { |
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Molecule* mol; |
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ZconstraintParam param; |
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double fz; |
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double zpos; |
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double cantPos; /**< current position of cantilever */ |
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double endFixingTime; |
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}; |
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class ZconstraintForceManager : public ForceManager { |
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public: |
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ZconstraintForceManager(SimInfo* info); |
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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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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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bool haveFixedZMols(); |
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bool haveMovingMols(); |
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void updateZPos(); |
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void updateCantPos(); |
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void calcTotalMassMovingZMols(); |
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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(StuntDouble* sd, double totalForce) ; |
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double getHFOfFixedZMols(Molecule* mol, StuntDouble* sd, double totalForce); |
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double getHFOfUnconsMols(StuntDouble* sd, double totalForce); |
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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 |
