| 35 |
|
#define BRAINS_SIMCREATOR_HPP |
| 36 |
|
|
| 37 |
|
|
| 38 |
+ |
#include "primitives/Molecule.hpp" |
| 39 |
+ |
#include "brans/SimInfo.hpp" |
| 40 |
+ |
#include "types/MakeStamps.hpp" |
| 41 |
+ |
#include "io/Globals.hpp" |
| 42 |
+ |
#include "UseTheForce/ForceField.hpp" |
| 43 |
+ |
|
| 44 |
|
namespace oopse { |
| 45 |
|
|
| 46 |
|
/** |
| 49 |
|
*/ |
| 50 |
|
class SimCreator { |
| 51 |
|
public: |
| 52 |
< |
void parseFile(const string& mdfile); |
| 53 |
< |
void createSim(); |
| 52 |
> |
|
| 53 |
> |
SimInfo* createSim(char* mdfile); |
| 54 |
|
|
| 55 |
|
protected: |
| 56 |
+ |
|
| 57 |
+ |
void parseFile(char* mdfile, MakeStamps* stamps, Globals* globals); |
| 58 |
|
|
| 59 |
< |
virtual ForceFiled* createForceFiled(); |
| 60 |
< |
virtual Molecule* createMolecule(); |
| 61 |
< |
virtual Atom* createAtom(); |
| 54 |
< |
virtual RigidBody* createRigidBody(); |
| 55 |
< |
virtual Bond* createBond(); |
| 56 |
< |
virtual Bend* createBend(); |
| 57 |
< |
virtual Torsion* createTorsion(); |
| 59 |
> |
#ifdef IS_MPI |
| 60 |
> |
void mpiMolDivide( void ); |
| 61 |
> |
#endif //is_mpi |
| 62 |
|
|
| 63 |
< |
|
| 64 |
< |
|
| 65 |
< |
|
| 63 |
> |
virtual Molecule* createMolecule(); |
| 64 |
> |
|
| 65 |
> |
void setGlobalIndices(); |
| 66 |
> |
|
| 67 |
> |
private: |
| 68 |
> |
void compList(MakeStamps* stamps,SimInfo* info) ; |
| 69 |
|
}; |
| 70 |
|
|
| 71 |
|
} //end namespace oopse |
