| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
|
* [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 |
|
|
| 43 |
|
#ifndef NONBONDED_INTERACTIONMANAGER_HPP |
| 45 |
|
|
| 46 |
|
#include "brains/SimInfo.hpp" |
| 47 |
|
#include "types/AtomType.hpp" |
| 47 |
– |
#include "UseTheForce/ForceField.hpp" |
| 48 |
|
#include "nonbonded/LJ.hpp" |
| 49 |
|
#include "nonbonded/GB.hpp" |
| 50 |
|
#include "nonbonded/Sticky.hpp" |
| 52 |
|
#include "nonbonded/SC.hpp" |
| 53 |
|
#include "nonbonded/Morse.hpp" |
| 54 |
|
#include "nonbonded/Electrostatic.hpp" |
| 55 |
+ |
#include "nonbonded/MAW.hpp" |
| 56 |
+ |
#include "nonbonded/RepulsivePower.hpp" |
| 57 |
+ |
#include "nonbonded/SwitchingFunction.hpp" |
| 58 |
|
|
| 59 |
|
using namespace std; |
| 60 |
|
|
| 61 |
|
namespace OpenMD { |
| 62 |
+ |
|
| 63 |
|
/** |
| 64 |
|
* @class InteractionManager InteractionManager is responsible for |
| 65 |
< |
* keeping track of the non-bonded interactions (C++) and providing |
| 62 |
< |
* an interface to the low-level loop (Fortran). |
| 65 |
> |
* keeping track of the non-bonded interactions (C++) |
| 66 |
|
*/ |
| 67 |
|
class InteractionManager { |
| 68 |
|
|
| 69 |
|
public: |
| 70 |
< |
static InteractionManager* Instance(); |
| 71 |
< |
static void setForceField(ForceField *ff) {forceField_ = ff;}; |
| 70 |
> |
InteractionManager(); |
| 71 |
> |
~InteractionManager(); |
| 72 |
> |
void setSimInfo(SimInfo* info) {info_ = info;} |
| 73 |
> |
void initialize(); |
| 74 |
|
|
| 70 |
– |
static RealType getCutoff(); |
| 71 |
– |
|
| 75 |
|
// Fortran support routines |
| 76 |
|
|
| 77 |
< |
static void do_prepair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i); |
| 78 |
< |
static void do_preforce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho); |
| 79 |
< |
static void do_pair(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); |
| 80 |
< |
static void do_skip_correction(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); |
| 81 |
< |
static void do_self_correction(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t); |
| 82 |
< |
|
| 77 |
> |
void doPrePair(InteractionData idat); |
| 78 |
> |
void doPreForce(SelfData sdat); |
| 79 |
> |
void doPair(InteractionData idat); |
| 80 |
> |
void doSkipCorrection(InteractionData idat); |
| 81 |
> |
void doSelfCorrection(SelfData sdat); |
| 82 |
> |
void setCutoffRadius(RealType rCut); |
| 83 |
> |
void setSwitchingRadius(RealType rSwitch); |
| 84 |
> |
RealType getSuggestedCutoffRadius(int *atid1); |
| 85 |
> |
RealType getSuggestedCutoffRadius(AtomType *atype); |
| 86 |
|
|
| 87 |
|
private: |
| 88 |
< |
virtual ~InteractionManager() { } |
| 83 |
< |
// singleton pattern, prevent reconstruction |
| 84 |
< |
InteractionManager() { } |
| 85 |
< |
InteractionManager(InteractionManager const&) {}; |
| 86 |
< |
InteractionManager& operator=(InteractionManager const&) {}; |
| 87 |
< |
static InteractionManager* _instance; |
| 88 |
> |
bool initialized_; |
| 89 |
|
|
| 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 |
< |
|
| 109 |
> |
map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_; |
| 110 |
|
}; |
| 111 |
|
} |
| 112 |
|
#endif |
