| 36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [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 |
|
*/ |
| 42 |
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|
| 43 |
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#ifndef NONBONDED_INTERACTIONMANAGER_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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– |
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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/** |
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* @class InteractionManager InteractionManager is responsible for |
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< |
* keeping track of the non-bonded interactions (C++) and providing |
| 70 |
< |
* 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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|
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// Fortran support routines |
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|
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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); |
| 82 |
< |
static RealType getSuggestedCutoffRadius(int *atid1); |
| 83 |
< |
static RealType getSuggestedCutoffRadius(AtomType *atype); |
| 84 |
< |
SwitchingFunction* getSwitchingFunction() {return switcher_;} |
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> |
void doPrePair(InteractionData idat); |
| 78 |
> |
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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> |
RealType getSuggestedCutoffRadius(int *atid1); |
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> |
RealType getSuggestedCutoffRadius(AtomType *atype); |
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|
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private: |
| 87 |
< |
virtual ~InteractionManager() { } |
| 92 |
< |
// singleton pattern, prevent reconstruction |
| 93 |
< |
InteractionManager() { } |
| 94 |
< |
InteractionManager(InteractionManager const&) {}; |
| 95 |
< |
InteractionManager& operator=(InteractionManager const&) {}; |
| 96 |
< |
static InteractionManager* _instance; |
| 87 |
> |
bool initialized_; |
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|
| 89 |
< |
static bool initialized_; |
| 89 |
> |
void setupElectrostatics(); |
| 90 |
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|
| 91 |
< |
static void setupCutoffs(); |
| 92 |
< |
static void setupSwitching(); |
| 93 |
< |
static void setupElectrostatics(); |
| 94 |
< |
|
| 95 |
< |
static SimInfo* info_; |
| 96 |
< |
static LJ* lj_; |
| 97 |
< |
static GB* gb_; |
| 98 |
< |
static Sticky* sticky_; |
| 99 |
< |
static EAM* eam_; |
| 100 |
< |
static SC* sc_; |
| 101 |
< |
static Morse* morse_; |
| 102 |
< |
static Electrostatic* electrostatic_; |
| 112 |
< |
static MAW* maw_; |
| 113 |
< |
static SwitchingFunction* switcher_; |
| 114 |
< |
|
| 115 |
< |
static RealType rCut_; /**< cutoff radius for non-bonded interactions */ |
| 116 |
< |
static RealType rSwitch_; /**< inner radius of switching function */ |
| 117 |
< |
static CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */ |
| 118 |
< |
static SwitchingFunctionType sft_;/**< Type of switching function in use */ |
| 119 |
< |
|
| 120 |
< |
static RealType vdwScale_[4]; |
| 121 |
< |
static RealType electrostaticScale_[4]; |
| 122 |
< |
|
| 123 |
< |
static map<int, AtomType*> typeMap_; |
| 91 |
> |
SimInfo* info_; |
| 92 |
> |
LJ* lj_; |
| 93 |
> |
GB* gb_; |
| 94 |
> |
Sticky* sticky_; |
| 95 |
> |
EAM* eam_; |
| 96 |
> |
SC* sc_; |
| 97 |
> |
Morse* morse_; |
| 98 |
> |
Electrostatic* electrostatic_; |
| 99 |
> |
RepulsivePower* repulsivePower_; |
| 100 |
> |
MAW* maw_; |
| 101 |
> |
|
| 102 |
> |
map<int, AtomType*> typeMap_; |
| 103 |
|
/** |
| 104 |
|
* Each pair of atom types can have multiple interactions, so the |
| 105 |
|
* natural data structures are a map between the pair, and a set |
| 106 |
|
* of non-bonded interactions. |
| 107 |
|
*/ |
| 108 |
< |
static map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_; |
| 108 |
> |
map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_; |
| 109 |
|
}; |
| 110 |
|
} |
| 111 |
|
#endif |
