| 52 |
|
|
| 53 |
|
#include "brains/SimInfo.hpp" |
| 54 |
|
#include "primitives/Molecule.hpp" |
| 55 |
+ |
#include "nonbonded/InteractionManager.hpp" |
| 56 |
+ |
#include "parallel/ForceDecomposition.hpp" |
| 57 |
+ |
|
| 58 |
+ |
#define PREPAIR_LOOP 0 |
| 59 |
+ |
#define PAIR_LOOP 1 |
| 60 |
+ |
|
| 61 |
+ |
using namespace std; |
| 62 |
|
namespace OpenMD { |
| 63 |
|
/** |
| 64 |
|
* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp" |
| 65 |
|
* ForceManager is responsible for calculating the short range |
| 66 |
< |
* interactions (C++) and long range interactions (Fortran). If the |
| 60 |
< |
* Fortran side is not set up before the force calculation, call |
| 61 |
< |
* SimInfo's update function to settle it down. |
| 66 |
> |
* interactions and long range interactions. |
| 67 |
|
* |
| 68 |
< |
* @note the reason we delay fortran side's setup is that some |
| 69 |
< |
* applications (Dump2XYZ etc.) may not need force calculation, so why |
| 70 |
< |
* bother? |
| 68 |
> |
* @note the reason we delay some of the setup is that some |
| 69 |
> |
* applications (Dump2XYZ etc.) may not need force calculation, so |
| 70 |
> |
* why bother? |
| 71 |
|
*/ |
| 72 |
|
class ForceManager { |
| 73 |
|
|
| 74 |
|
public: |
| 75 |
< |
ForceManager(SimInfo * info) : info_(info) {} |
| 76 |
< |
|
| 75 |
> |
|
| 76 |
> |
ForceManager(SimInfo * info); |
| 77 |
|
virtual ~ForceManager() {} |
| 78 |
+ |
virtual void calcForces(); |
| 79 |
+ |
virtual void init() {}; |
| 80 |
|
|
| 74 |
– |
// public virtual functions should be avoided |
| 75 |
– |
/**@todo needs refactoring */ |
| 76 |
– |
virtual void calcForces(bool needPotential, bool needStress); |
| 77 |
– |
|
| 78 |
– |
virtual void init() {} |
| 81 |
|
protected: |
| 82 |
|
|
| 83 |
< |
virtual void preCalculation(); |
| 84 |
< |
|
| 85 |
< |
virtual void calcShortRangeInteraction(); |
| 86 |
< |
|
| 85 |
< |
virtual void calcLongRangeInteraction(bool needPotential, bool needStress); |
| 86 |
< |
|
| 87 |
< |
virtual void postCalculation(bool needStress); |
| 83 |
> |
virtual void preCalculation(); |
| 84 |
> |
virtual void shortRangeInteractions(); |
| 85 |
> |
virtual void longRangeInteractions(); |
| 86 |
> |
virtual void postCalculation(); |
| 87 |
|
|
| 88 |
|
SimInfo * info_; |
| 89 |
< |
|
| 90 |
< |
std::map<Bend*, BendDataSet> bendDataSets; |
| 91 |
< |
std::map<Torsion*, TorsionDataSet> torsionDataSets; |
| 93 |
< |
std::map<Inversion*, InversionDataSet> inversionDataSets; |
| 89 |
> |
map<Bend*, BendDataSet> bendDataSets; |
| 90 |
> |
map<Torsion*, TorsionDataSet> torsionDataSets; |
| 91 |
> |
map<Inversion*, InversionDataSet> inversionDataSets; |
| 92 |
|
Mat3x3d tau; |
| 95 |
– |
|
| 96 |
– |
}; |
| 93 |
|
|
| 94 |
< |
} //end namespace OpenMD |
| 94 |
> |
InteractionManager* interactionMan_; |
| 95 |
> |
ForceDecomposition* fDecomp_; |
| 96 |
> |
SwitchingFunction* swfun_; |
| 97 |
> |
vector<pair<int, int> > neighborList; |
| 98 |
> |
map< pair<int, int>, pair<RealType, RealType> > groupCutoffMap; |
| 99 |
> |
}; |
| 100 |
> |
|
| 101 |
> |
} |
| 102 |
|
#endif //BRAINS_FORCEMANAGER_HPP |
