| 52 |
|
|
| 53 |
|
#include "brains/SimInfo.hpp" |
| 54 |
|
#include "primitives/Molecule.hpp" |
| 55 |
+ |
#include "nonbonded/LJ.hpp" |
| 56 |
+ |
#include "nonbonded/GB.hpp" |
| 57 |
+ |
#include "nonbonded/Sticky.hpp" |
| 58 |
+ |
#include "nonbonded/EAM.hpp" |
| 59 |
+ |
#include "nonbonded/SC.hpp" |
| 60 |
+ |
|
| 61 |
|
namespace OpenMD { |
| 62 |
|
/** |
| 63 |
|
* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp" |
| 73 |
|
class ForceManager { |
| 74 |
|
|
| 75 |
|
public: |
| 76 |
< |
ForceManager(SimInfo * info) : info_(info) {} |
| 77 |
< |
|
| 76 |
> |
|
| 77 |
> |
ForceManager(SimInfo * info); |
| 78 |
|
virtual ~ForceManager() {} |
| 79 |
|
|
| 80 |
|
// public virtual functions should be avoided |
| 81 |
|
/**@todo needs refactoring */ |
| 82 |
|
virtual void calcForces(); |
| 83 |
+ |
virtual void init() {}; |
| 84 |
|
|
| 78 |
– |
virtual void init() {} |
| 85 |
|
protected: |
| 86 |
|
|
| 87 |
< |
virtual void preCalculation(); |
| 82 |
< |
|
| 87 |
> |
virtual void preCalculation(); |
| 88 |
|
virtual void calcShortRangeInteraction(); |
| 84 |
– |
|
| 89 |
|
virtual void calcLongRangeInteraction(); |
| 86 |
– |
|
| 90 |
|
virtual void postCalculation(); |
| 91 |
|
|
| 92 |
|
SimInfo * info_; |
| 90 |
– |
|
| 93 |
|
std::map<Bend*, BendDataSet> bendDataSets; |
| 94 |
|
std::map<Torsion*, TorsionDataSet> torsionDataSets; |
| 95 |
|
std::map<Inversion*, InversionDataSet> inversionDataSets; |
| 96 |
|
Mat3x3d tau; |
| 97 |
+ |
|
| 98 |
+ |
bool NBforcesInitialized_; |
| 99 |
+ |
LJ* lj_; |
| 100 |
+ |
GB* gb_; |
| 101 |
+ |
Sticky* sticky_; |
| 102 |
+ |
EAM* eam_; |
| 103 |
+ |
SC* sc_; |
| 104 |
|
|
| 105 |
|
}; |
| 106 |
|
|
