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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
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*/ |
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|
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#ifndef NONBONDED_INTERACTIONMANAGER_HPP |
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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/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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+ |
|
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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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> |
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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|
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private: |
| 88 |
< |
virtual ~InteractionManager() { } |
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< |
// singleton pattern, prevent reconstruction |
| 84 |
< |
InteractionManager() { } |
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< |
InteractionManager(InteractionManager const&) {}; |
| 86 |
< |
InteractionManager& operator=(InteractionManager const&) {}; |
| 87 |
< |
static InteractionManager* _instance; |
| 88 |
> |
bool initialized_; |
| 89 |
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|
| 90 |
< |
static void initialize(); |
| 90 |
< |
static bool initialized_; |
| 90 |
> |
void setupElectrostatics(); |
| 91 |
|
|
| 92 |
< |
static ForceField* forceField_; |
| 93 |
< |
static LJ* lj_; |
| 94 |
< |
static GB* gb_; |
| 95 |
< |
static Sticky* sticky_; |
| 96 |
< |
static EAM* eam_; |
| 97 |
< |
static SC* sc_; |
| 98 |
< |
static Morse* morse_; |
| 99 |
< |
static Electrostatic* electrostatic_; |
| 100 |
< |
|
| 101 |
< |
static map<int, AtomType*> typeMap_; |
| 92 |
> |
SimInfo* info_; |
| 93 |
> |
LJ* lj_; |
| 94 |
> |
GB* gb_; |
| 95 |
> |
Sticky* sticky_; |
| 96 |
> |
EAM* eam_; |
| 97 |
> |
SC* sc_; |
| 98 |
> |
Morse* morse_; |
| 99 |
> |
Electrostatic* electrostatic_; |
| 100 |
> |
RepulsivePower* repulsivePower_; |
| 101 |
> |
MAW* maw_; |
| 102 |
> |
|
| 103 |
> |
map<int, AtomType*> typeMap_; |
| 104 |
|
/** |
| 105 |
|
* Each pair of atom types can have multiple interactions, so the |
| 106 |
|
* natural data structures are a map between the pair, and a set |
| 107 |
|
* of non-bonded interactions. |
| 108 |
|
*/ |
| 109 |
< |
static map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_; |
| 108 |
< |
|
| 109 |
> |
map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_; |
| 110 |
|
}; |
| 111 |
|
} |
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#endif |
