| 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_STICKY_HPP |
| 44 |
|
#define NONBONDED_STICKY_HPP |
| 45 |
|
|
| 46 |
< |
#include "types/DirectionalAtomType.hpp" |
| 47 |
< |
#include "UseTheForce/ForceField.hpp" |
| 46 |
> |
#include "nonbonded/NonBondedInteraction.hpp" |
| 47 |
> |
#include "types/StickyAdapter.hpp" |
| 48 |
> |
#include "brains/ForceField.hpp" |
| 49 |
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#include "math/SquareMatrix3.hpp" |
| 50 |
|
#include "math/CubicSpline.hpp" |
| 51 |
|
|
| 66 |
|
bool isPower; |
| 67 |
|
}; |
| 68 |
|
|
| 69 |
< |
class Sticky { |
| 69 |
> |
class Sticky : public HydrogenBondingInteraction { |
| 70 |
|
|
| 71 |
|
public: |
| 72 |
< |
static Sticky* Instance(); |
| 73 |
< |
static void setForceField(ForceField *ff) {forceField_ = ff;}; |
| 74 |
< |
static void initialize(); |
| 75 |
< |
static void addType(AtomType* atomType); |
| 72 |
> |
Sticky(); |
| 73 |
> |
void setForceField(ForceField *ff) {forceField_ = ff;}; |
| 74 |
> |
void addType(AtomType* atomType); |
| 75 |
> |
virtual void calcForce(InteractionData &idat); |
| 76 |
> |
virtual string getName() { return name_; } |
| 77 |
> |
virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes); |
| 78 |
|
|
| 75 |
– |
static void calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType sw, RealType &vpair, RealType &pot, const RotMat3x3d A1, const RotMat3x3d A2, Vector3d &f1, Vector3d &t1, Vector3d &t2); |
| 76 |
– |
|
| 77 |
– |
// Fortran support routines; |
| 78 |
– |
static RealType getStickyCut(int atid); |
| 79 |
– |
static void do_sticky_pair(int *atid1, int *atid2, RealType *d, RealType *rij, RealType *r2, RealType *sw, RealType *vpair, RealType *pot, RealType *A1, RealType *A2, RealType *f1, RealType *t1, RealType *t2); |
| 80 |
– |
|
| 79 |
|
private: |
| 80 |
< |
virtual ~Sticky() { } |
| 81 |
< |
// singleton pattern, prevent reconstruction |
| 82 |
< |
Sticky() { } |
| 83 |
< |
Sticky(Sticky const &) {}; |
| 84 |
< |
Sticky& operator=(Sticky const&) {}; |
| 85 |
< |
static Sticky* _instance; |
| 88 |
< |
|
| 89 |
< |
static StickyParam getStickyParam(AtomType* atomType); |
| 90 |
< |
|
| 91 |
< |
static bool initialized_; |
| 92 |
< |
static map<int, AtomType*> StickyMap; |
| 93 |
< |
static map<pair<AtomType*, AtomType*>, StickyInteractionData> MixingMap; |
| 94 |
< |
static ForceField* forceField_; |
| 80 |
> |
void initialize(); |
| 81 |
> |
bool initialized_; |
| 82 |
> |
map<int, AtomType*> StickyMap; |
| 83 |
> |
map<pair<AtomType*, AtomType*>, StickyInteractionData> MixingMap; |
| 84 |
> |
ForceField* forceField_; |
| 85 |
> |
string name_; |
| 86 |
|
}; |
| 87 |
|
} |
| 88 |
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|
