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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/RepulsivePower.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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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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< |
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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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< |
|
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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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< |
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< |
static RealType vdwScale_[4]; |
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< |
static RealType electrostaticScale_[4]; |
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< |
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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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> |
RepulsivePower* repulsivePower_; |
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> |
MAW* maw_; |
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> |
|
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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 |
