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#include "brains/SimInfo.hpp" |
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#include "types/AtomType.hpp" |
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#include "UseTheForce/ForceField.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/SC.hpp" |
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#include "nonbonded/Morse.hpp" |
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#include "nonbonded/Electrostatic.hpp" |
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#include "nonbonded/MAW.hpp" |
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#include "nonbonded/SwitchingFunction.hpp" |
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using namespace std; |
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namespace OpenMD { |
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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 setForceField(ForceField *ff) {forceField_ = ff;}; |
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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(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i); |
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static void doPreForce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho); |
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static void doPair(int *atid1, int *atid2, RealType *d, RealType *r, RealType *r2, RealType *rcut, RealType *sw, RealType *vdwMult,RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *A1, RealType *A2, RealType *t1, RealType *t2, RealType *rho1, RealType *rho2, RealType *dfrho1, RealType *dfrho2, RealType *fshift1, RealType *fshift2); |
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static void doSkipCorrection(int *atid1, int *atid2, RealType *d, RealType *r, RealType *skippedCharge1, RealType *skippedCharge2, RealType *sw, RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *t1, RealType *t2); |
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static void doSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t); |
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static RealType getSuggestedCutoffRadius(int *atid1); |
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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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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 void initialize(); |
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static bool initialized_; |
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void setupElectrostatics(); |
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static ForceField* forceField_; |
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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 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 |
