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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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|
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/** |
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* @file Integrator.hpp |
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* @author tlin |
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* @date 11/08/2004 |
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* @time 13:25am |
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* @version 1.0 |
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*/ |
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|
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#ifndef INTEGRATORS_INTEGRATOR_HPP |
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#define INTEGRATORS_INTEGRATOR_HPP |
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|
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#include "brains/ForceManager.hpp" |
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#include "restraints/ThermoIntegrationForceManager.hpp" |
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#include "io/DumpWriter.hpp" |
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#include "io/StatWriter.hpp" |
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#include "io/RestWriter.hpp" |
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#include "integrators/Velocitizer.hpp" |
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#include "integrators/RNEMD.hpp" |
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|
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namespace oopse { |
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|
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|
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/** |
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* @class Integrator Integrator.hpp "integrators/Integrator.hpp" |
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* @brief Base class of Integrator |
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* @todo document |
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*/ |
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class Integrator { |
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public: |
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|
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virtual ~Integrator(); |
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|
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//avoid public virtual function |
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void integrate() { |
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doIntegrate(); |
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} |
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|
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void update() { |
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doUpdate(); |
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} |
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|
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void setForceManager(ForceManager* forceMan) { |
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if (forceMan_ != forceMan && forceMan_ != NULL) { |
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delete forceMan_; |
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} |
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forceMan_ = forceMan; |
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} |
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|
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void setVelocitizer(Velocitizer* velocitizer) { |
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if (velocitizer_ != velocitizer && velocitizer_ != NULL) { |
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delete velocitizer_; |
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} |
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velocitizer_ = velocitizer; |
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} |
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|
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void setRNEMD(RNEMD* rnemd) { |
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if (rnemd_ != rnemd && rnemd_ != NULL) { |
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delete rnemd_; |
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} |
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rnemd_ = rnemd; |
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} |
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|
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protected: |
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|
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Integrator(SimInfo* info); |
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|
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virtual void doIntegrate() = 0; |
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|
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virtual void doUpdate() {} |
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|
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void saveConservedQuantity() { |
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currentSnapshot_->statData[Stats::CONSERVED_QUANTITY] = calcConservedQuantity(); |
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} |
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|
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SimInfo* info_; |
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Globals* simParams; |
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ForceManager* forceMan_; |
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bool needPotential; |
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bool needStress; |
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bool needReset; |
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Velocitizer* velocitizer_; |
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RNEMD* rnemd_; |
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bool needVelocityScaling; |
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RealType targetScalingTemp; |
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|
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bool useRNEMD; |
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|
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DumpWriter* dumpWriter; |
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StatWriter* statWriter; |
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RestWriter* restWriter; |
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Thermo thermo; |
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|
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RealType runTime; |
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RealType sampleTime; |
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RealType statusTime; |
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RealType thermalTime; |
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RealType resetTime; |
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RealType RNEMD_swapTime; |
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RealType dt; |
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|
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Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change |
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|
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|
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private: |
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|
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virtual RealType calcConservedQuantity() = 0; |
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|
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virtual DumpWriter* createDumpWriter() = 0; |
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|
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virtual StatWriter* createStatWriter() = 0; |
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}; |
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|
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|
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} |
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#endif //INTEGRATORS_INTEGRATOR_HPP |
