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/* |
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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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* such damages. |
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*/ |
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/** |
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* @file ForceManager.hpp |
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* @author tlin |
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* @date 11/09/2004 |
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* @time 10:36am |
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* @version 1.0 |
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*/ |
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/** |
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* @file ForceManager.hpp |
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* @author tlin |
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* @date 11/09/2004 |
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* @time 10:36am |
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* @version 1.0 |
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*/ |
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#ifndef BRAINS_FORCEMANAGER_HPP |
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#define BRAINS_FORCEMANAGER_HPP |
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#include "brains/SimInfo.hpp" |
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#include "primitives/Molecule.hpp" |
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namespace oopse { |
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/** |
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* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp" |
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* ForceManager is responsible for calculating the short range |
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* interactions (C++) and long range interactions (Fortran). If the |
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* Fortran side is not set up before the force calculation, call |
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* SimInfo's update function to settle it down. |
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* |
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* @note the reason we delay fortran side's setup is that some |
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* applications (Dump2XYZ etc.) may not need force calculation, so why |
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* bother? |
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*/ |
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class ForceManager { |
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/** |
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* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp" |
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* ForceManager is responsible for calculating the short range interactions (c++) and |
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* long range interactions(fortran). If fortran side is not setup before the force calculation, |
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* call SimInfo's update function to settle it down. |
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* @note the reason we delay fortran side's setup is that some applications (Dump2XYZ etc.) |
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* may not need force calculation, why bother? |
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*/ |
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class ForceManager { |
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public: |
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ForceManager(SimInfo * info) : info_(info) {} |
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public: |
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ForceManager(SimInfo * info) : info_(info) {} |
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virtual ~ForceManager() {} |
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virtual ~ForceManager() {} |
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//public virtual function should be avoided |
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/**@todo need refactory */ |
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virtual void calcForces(bool needPotential, bool needStress); |
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// public virtual functions should be avoided |
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/**@todo needs refactoring */ |
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virtual void calcForces(bool needPotential, bool needStress); |
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virtual void init() {} |
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protected: |
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virtual void init() {} |
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protected: |
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virtual void preCalculation(); |
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virtual void preCalculation(); |
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virtual void calcShortRangeInteraction(); |
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virtual void calcShortRangeInteraction(); |
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virtual void calcLongRangeInteraction(bool needPotential, bool needStress); |
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virtual void calcLongRangeInteraction(bool needPotential, bool needStress); |
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virtual void postCalculation(); |
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virtual void postCalculation(bool needStress); |
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SimInfo * info_; |
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SimInfo * info_; |
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}; |
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std::map<Bend*, BendDataSet> bendDataSets; |
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std::map<Torsion*, TorsionDataSet> torsionDataSets; |
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std::map<Inversion*, InversionDataSet> inversionDataSets; |
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Mat3x3d tau; |
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}; |
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} //end namespace oopse |
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#endif //BRAINS_FORCEMANAGER_HPP |
