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#include "brains/SimInfo.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "nonbonded/LJ.hpp" |
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#include "nonbonded/GB.hpp" |
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#include "nonbonded/Sticky.hpp" |
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#include "nonbonded/EAM.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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* interactions and long range 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 some |
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* applications (Dump2XYZ etc.) may not need force calculation, so |
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* why bother? |
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*/ |
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class ForceManager { |
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ForceManager(SimInfo * info); |
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virtual ~ForceManager() {} |
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– |
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// public virtual functions should be avoided |
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/**@todo needs refactoring */ |
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virtual void calcForces(); |
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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 calcShortRangeInteraction(); |
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virtual void calcLongRangeInteraction(); |
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virtual void shortRangeInteractions(); |
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virtual void longRangeInteractions(); |
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virtual void postCalculation(); |
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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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map<Bend*, BendDataSet> bendDataSets; |
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map<Torsion*, TorsionDataSet> torsionDataSets; |
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map<Inversion*, InversionDataSet> inversionDataSets; |
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Mat3x3d tau; |
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bool NBforcesInitialized_; |
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LJ* lj_; |
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GB* gb_; |
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Sticky* sticky_; |
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EAM* eam_; |
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InteractionManager* interactionMan_; |
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ForceDecomposition* fDecomp_; |
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SwitchingFunction* swfun_; |
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vector<pair<int, int> > neighborList; |
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map< pair<int, int>, pair<RealType, RealType> > groupCutoffMap; |
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}; |
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} //end namespace OpenMD |
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} |
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#endif //BRAINS_FORCEMANAGER_HPP |
