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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/SC.hpp" |
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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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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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// 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 calcForces(); |
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virtual void init() {}; |
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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 calcLongRangeInteraction(bool needPotential, bool needStress); |
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virtual void postCalculation(bool needStress); |
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virtual void calcLongRangeInteraction(); |
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virtual void postCalculation(); |
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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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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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SC* sc_; |
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}; |
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