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#include "brains/SimInfo.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "nonbonded/Cutoffs.hpp" |
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#include "nonbonded/SwitchingFunction.hpp" |
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#include "nonbonded/InteractionManager.hpp" |
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#include "parallel/ForceDecomposition.hpp" |
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#define PREPAIR_LOOP 0 |
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#define PAIR_LOOP 1 |
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using namespace std; |
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namespace OpenMD { |
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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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* ForceManager is responsible for calculating both the short range |
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* (bonded) interactions and long range (non-bonded) interactions. |
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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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* @note the reason we delay some of the setup is that |
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* initialization must wait until after the force field has been |
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* parsed so that the atom types are known. |
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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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ForceManager(SimInfo * info); |
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virtual ~ForceManager() {} |
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virtual void calcForces(); |
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void initialize(); |
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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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protected: |
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bool initialized_; |
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virtual void init() {} |
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protected: |
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virtual void setupCutoffs(); |
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virtual void preCalculation(); |
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virtual void shortRangeInteractions(); |
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virtual void longRangeInteractions(); |
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virtual void longRangeInteractionsParallel(); |
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virtual void longRangeInteractionsRapaport(); |
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virtual void postCalculation(); |
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virtual void preCalculation(); |
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virtual void calcShortRangeInteraction(); |
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SimInfo* info_; |
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ForceField* forceField_; |
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InteractionManager* interactionMan_; |
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ForceDecomposition* fDecomp_; |
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SwitchingFunction* switcher_; |
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virtual void calcLongRangeInteraction(bool needPotential, bool needStress); |
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SwitchingFunctionType sft_;/**< Type of switching function in use */ |
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virtual void postCalculation(bool needStress); |
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SimInfo * info_; |
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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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RealType rCut_; /**< cutoff radius for non-bonded interactions */ |
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RealType rSwitch_; /**< inner radius of switching function */ |
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CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */ |
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CutoffPolicy cutoffPolicy_;/**< Cutoff Policy for non-bonded interactions */ |
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map<Bend*, BendDataSet> bendDataSets; |
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map<Torsion*, TorsionDataSet> torsionDataSets; |
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map<Inversion*, InversionDataSet> inversionDataSets; |
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vector<pair<int, int> > neighborList; |
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/* Rapaport the neighbor matrix W_m_i */ |
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vector<vector<CutoffGroup *> >neighborMatW; |
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vector<RealType> vdwScale_; |
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vector<RealType> electrostaticScale_; |
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Mat3x3d tau; |
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}; |
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} //end namespace OpenMD |
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}; |
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} |
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#endif //BRAINS_FORCEMANAGER_HPP |
