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using namespace std; |
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namespace OpenMD { |
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enum CutoffMethod { |
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HARD, |
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SWITCHED, |
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SHIFTED_POTENTIAL, |
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SHIFTED_FORCE |
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}; |
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/** |
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* @class InteractionManager InteractionManager is responsible for |
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* keeping track of the non-bonded interactions (C++) and providing |
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* an interface to the low-level loop (Fortran). |
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* keeping track of the non-bonded interactions (C++) |
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*/ |
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class InteractionManager { |
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public: |
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static InteractionManager* Instance(); |
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static void setSimInfo(SimInfo* info) {info_ = info;} |
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static void initialize(); |
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InteractionManager(); |
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~InteractionManager(); |
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void setSimInfo(SimInfo* info) {info_ = info;} |
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void initialize(); |
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// Fortran support routines |
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static void doPrePair(InteractionData idat); |
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static void doPreForce(SelfData sdat); |
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static void doPair(InteractionData idat); |
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static void doSkipCorrection(InteractionData idat); |
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static void doSelfCorrection(SelfData sdat); |
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static RealType getSuggestedCutoffRadius(int *atid1); |
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static RealType getSuggestedCutoffRadius(AtomType *atype); |
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SwitchingFunction* getSwitchingFunction() {return switcher_;} |
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void doPrePair(InteractionData idat); |
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void doPreForce(SelfData sdat); |
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void doPair(InteractionData idat); |
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void doSkipCorrection(InteractionData idat); |
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void doSelfCorrection(SelfData sdat); |
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void setCutoffRadius(RealType rCut); |
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void setSwitchingRadius(RealType rSwitch); |
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RealType getSuggestedCutoffRadius(int *atid1); |
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RealType getSuggestedCutoffRadius(AtomType *atype); |
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private: |
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virtual ~InteractionManager() { } |
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// singleton pattern, prevent reconstruction |
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InteractionManager() { } |
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InteractionManager(InteractionManager const&) {}; |
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InteractionManager& operator=(InteractionManager const&) {}; |
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static InteractionManager* _instance; |
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bool initialized_; |
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static bool initialized_; |
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void setupElectrostatics(); |
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static void setupCutoffs(); |
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static void setupSwitching(); |
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static void setupElectrostatics(); |
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static SimInfo* info_; |
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static LJ* lj_; |
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static GB* gb_; |
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static Sticky* sticky_; |
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static EAM* eam_; |
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static SC* sc_; |
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static Morse* morse_; |
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static Electrostatic* electrostatic_; |
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static MAW* maw_; |
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static SwitchingFunction* switcher_; |
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static RealType rCut_; /**< cutoff radius for non-bonded interactions */ |
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static RealType rSwitch_; /**< inner radius of switching function */ |
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static CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */ |
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static SwitchingFunctionType sft_;/**< Type of switching function in use */ |
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static RealType vdwScale_[4]; |
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static RealType electrostaticScale_[4]; |
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static map<int, AtomType*> typeMap_; |
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SimInfo* info_; |
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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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Morse* morse_; |
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Electrostatic* electrostatic_; |
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MAW* maw_; |
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map<int, AtomType*> typeMap_; |
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/** |
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* Each pair of atom types can have multiple interactions, so the |
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* natural data structures are a map between the pair, and a set |
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* of non-bonded interactions. |
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*/ |
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static map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_; |
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map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_; |
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}; |
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} |
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#endif |
