| 44 |
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| 45 |
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#include "brains/SimInfo.hpp" |
| 46 |
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#include "types/AtomType.hpp" |
| 47 |
– |
#include "UseTheForce/ForceField.hpp" |
| 47 |
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#include "nonbonded/LJ.hpp" |
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#include "nonbonded/GB.hpp" |
| 49 |
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#include "nonbonded/Sticky.hpp" |
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#include "nonbonded/SC.hpp" |
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#include "nonbonded/Morse.hpp" |
| 53 |
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#include "nonbonded/Electrostatic.hpp" |
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+ |
#include "nonbonded/MAW.hpp" |
| 55 |
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#include "nonbonded/SwitchingFunction.hpp" |
| 56 |
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|
| 57 |
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using namespace std; |
| 58 |
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| 59 |
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namespace OpenMD { |
| 60 |
+ |
enum CutoffMethod { |
| 61 |
+ |
HARD, |
| 62 |
+ |
SWITCHED, |
| 63 |
+ |
SHIFTED_POTENTIAL, |
| 64 |
+ |
SHIFTED_FORCE |
| 65 |
+ |
}; |
| 66 |
+ |
|
| 67 |
|
/** |
| 68 |
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* @class InteractionManager InteractionManager is responsible for |
| 69 |
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* keeping track of the non-bonded interactions (C++) and providing |
| 73 |
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|
| 74 |
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public: |
| 75 |
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static InteractionManager* Instance(); |
| 76 |
< |
static void setForceField(ForceField *ff) {forceField_ = ff;} |
| 77 |
< |
static void setCutoffRadius(RealType rcut) {rCut_ = rcut;} |
| 71 |
< |
static void setSwitchingRadius(RealType rsw) {rSwitch_ = rsw;} |
| 72 |
< |
static void setCutoffMethod(CutoffMethod cm) {cutoffMethod_ = cm;} |
| 76 |
> |
static void setSimInfo(SimInfo* info) {info_ = info;} |
| 77 |
> |
static void initialize(); |
| 78 |
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|
| 79 |
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// Fortran support routines |
| 80 |
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|
| 96 |
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InteractionManager& operator=(InteractionManager const&) {}; |
| 97 |
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static InteractionManager* _instance; |
| 98 |
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|
| 94 |
– |
static void initialize(); |
| 99 |
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static bool initialized_; |
| 100 |
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|
| 101 |
< |
static ForceField* forceField_; |
| 101 |
> |
static void setupCutoffs(); |
| 102 |
> |
static void setupSwitching(); |
| 103 |
> |
static void setupNeighborlists(); |
| 104 |
> |
|
| 105 |
> |
static SimInfo* info_; |
| 106 |
|
static LJ* lj_; |
| 107 |
|
static GB* gb_; |
| 108 |
|
static Sticky* sticky_; |
| 110 |
|
static SC* sc_; |
| 111 |
|
static Morse* morse_; |
| 112 |
|
static Electrostatic* electrostatic_; |
| 113 |
+ |
static MAW* maw_; |
| 114 |
|
static SwitchingFunction* switcher_; |
| 115 |
|
|
| 116 |
< |
static RealType rCut_; |
| 117 |
< |
static RealType rSwitch_; |
| 118 |
< |
static CutoffMethod cutoffMethod_; |
| 116 |
> |
static RealType rCut_; /**< cutoff radius for non-bonded interactions */ |
| 117 |
> |
static RealType rSwitch_; /**< inner radius of switching function */ |
| 118 |
> |
static CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */ |
| 119 |
> |
static SwitchingFunctionType sft_;/**< Type of switching function in use */ |
| 120 |
> |
static RealType listRadius_; /**< Verlet neighbor list radius */ |
| 121 |
> |
static RealType skinThickness_; /**< Verlet neighbor list skin thickness */ |
| 122 |
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|
| 123 |
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static RealType vdwScale_[4]; |
| 124 |
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static RealType electrostaticScale_[4]; |
