| 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 |
|
|
| 43 |
|
/** |
| 53 |
|
|
| 54 |
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#include "brains/SimInfo.hpp" |
| 55 |
|
#include "primitives/Molecule.hpp" |
| 56 |
< |
#include "nonbonded/LJ.hpp" |
| 57 |
< |
#include "nonbonded/GB.hpp" |
| 58 |
< |
#include "nonbonded/Sticky.hpp" |
| 59 |
< |
#include "nonbonded/EAM.hpp" |
| 59 |
< |
#include "nonbonded/SC.hpp" |
| 60 |
< |
#include "nonbonded/Morse.hpp" |
| 61 |
< |
#include "nonbonded/Electrostatic.hpp" |
| 56 |
> |
#include "nonbonded/Cutoffs.hpp" |
| 57 |
> |
#include "nonbonded/SwitchingFunction.hpp" |
| 58 |
> |
#include "nonbonded/InteractionManager.hpp" |
| 59 |
> |
#include "parallel/ForceDecomposition.hpp" |
| 60 |
|
|
| 61 |
+ |
#define PREPAIR_LOOP 0 |
| 62 |
+ |
#define PAIR_LOOP 1 |
| 63 |
+ |
|
| 64 |
+ |
using namespace std; |
| 65 |
|
namespace OpenMD { |
| 66 |
|
/** |
| 67 |
|
* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp" |
| 68 |
< |
* ForceManager is responsible for calculating the short range |
| 69 |
< |
* interactions (C++) and long range interactions (Fortran). If the |
| 68 |
< |
* Fortran side is not set up before the force calculation, call |
| 69 |
< |
* SimInfo's update function to settle it down. |
| 68 |
> |
* ForceManager is responsible for calculating both the short range |
| 69 |
> |
* (bonded) interactions and long range (non-bonded) interactions. |
| 70 |
|
* |
| 71 |
< |
* @note the reason we delay fortran side's setup is that some |
| 72 |
< |
* applications (Dump2XYZ etc.) may not need force calculation, so why |
| 73 |
< |
* bother? |
| 71 |
> |
* @note the reason we delay some of the setup is that |
| 72 |
> |
* initialization must wait until after the force field has been |
| 73 |
> |
* parsed so that the atom types are known. |
| 74 |
|
*/ |
| 75 |
|
class ForceManager { |
| 76 |
|
|
| 77 |
|
public: |
| 78 |
– |
|
| 78 |
|
ForceManager(SimInfo * info); |
| 79 |
|
virtual ~ForceManager() {} |
| 81 |
– |
|
| 82 |
– |
// public virtual functions should be avoided |
| 83 |
– |
/**@todo needs refactoring */ |
| 80 |
|
virtual void calcForces(); |
| 81 |
< |
virtual void init() {}; |
| 81 |
> |
void initialize(); |
| 82 |
|
|
| 83 |
< |
protected: |
| 83 |
> |
protected: |
| 84 |
> |
bool initialized_; |
| 85 |
> |
bool doParticlePot_; |
| 86 |
> |
bool doHeatFlux_; |
| 87 |
|
|
| 88 |
+ |
virtual void setupCutoffs(); |
| 89 |
|
virtual void preCalculation(); |
| 90 |
< |
virtual void calcShortRangeInteraction(); |
| 91 |
< |
virtual void calcLongRangeInteraction(); |
| 90 |
> |
virtual void shortRangeInteractions(); |
| 91 |
> |
virtual void longRangeInteractions(); |
| 92 |
|
virtual void postCalculation(); |
| 93 |
– |
|
| 94 |
– |
SimInfo * info_; |
| 95 |
– |
std::map<Bend*, BendDataSet> bendDataSets; |
| 96 |
– |
std::map<Torsion*, TorsionDataSet> torsionDataSets; |
| 97 |
– |
std::map<Inversion*, InversionDataSet> inversionDataSets; |
| 98 |
– |
Mat3x3d tau; |
| 93 |
|
|
| 94 |
< |
bool NBforcesInitialized_; |
| 95 |
< |
LJ* lj_; |
| 96 |
< |
GB* gb_; |
| 97 |
< |
Sticky* sticky_; |
| 98 |
< |
EAM* eam_; |
| 105 |
< |
SC* sc_; |
| 106 |
< |
Morse* morse_; |
| 107 |
< |
Electrostatic* electrostatic_; |
| 108 |
< |
|
| 109 |
< |
}; |
| 94 |
> |
SimInfo* info_; |
| 95 |
> |
ForceField* forceField_; |
| 96 |
> |
InteractionManager* interactionMan_; |
| 97 |
> |
ForceDecomposition* fDecomp_; |
| 98 |
> |
SwitchingFunction* switcher_; |
| 99 |
|
|
| 100 |
< |
} //end namespace OpenMD |
| 100 |
> |
SwitchingFunctionType sft_;/**< Type of switching function in use */ |
| 101 |
> |
RealType rCut_; /**< cutoff radius for non-bonded interactions */ |
| 102 |
> |
RealType rSwitch_; /**< inner radius of switching function */ |
| 103 |
> |
CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */ |
| 104 |
> |
CutoffPolicy cutoffPolicy_;/**< Cutoff Policy for non-bonded interactions */ |
| 105 |
> |
|
| 106 |
> |
map<Bend*, BendDataSet> bendDataSets; |
| 107 |
> |
map<Torsion*, TorsionDataSet> torsionDataSets; |
| 108 |
> |
map<Inversion*, InversionDataSet> inversionDataSets; |
| 109 |
> |
vector<pair<int, int> > neighborList; |
| 110 |
> |
|
| 111 |
> |
vector<RealType> vdwScale_; |
| 112 |
> |
vector<RealType> electrostaticScale_; |
| 113 |
> |
|
| 114 |
> |
Mat3x3d stressTensor; |
| 115 |
> |
}; |
| 116 |
> |
} |
| 117 |
|
#endif //BRAINS_FORCEMANAGER_HPP |
