| 55 |
|
protected: |
| 56 |
|
|
| 57 |
|
void parseFile(char* mdfile, MakeStamps* stamps, Globals* globals); |
| 58 |
+ |
|
| 59 |
+ |
#ifdef IS_MPI |
| 60 |
+ |
void divideMolecules(); |
| 61 |
+ |
#endif //is_mpi |
| 62 |
|
|
| 59 |
– |
virtual ForceField* createForceField(); |
| 63 |
|
virtual Molecule* createMolecule(); |
| 64 |
< |
virtual Atom* createAtom(); |
| 65 |
< |
virtual RigidBody* createRigidBody(); |
| 66 |
< |
virtual Bond* createBond(); |
| 67 |
< |
virtual Bend* createBend(); |
| 68 |
< |
virtual Torsion* createTorsion(); |
| 66 |
< |
|
| 67 |
< |
|
| 64 |
> |
|
| 65 |
> |
void setGlobalIndices(); |
| 66 |
> |
|
| 67 |
> |
private: |
| 68 |
> |
void compList(MakeStamps* stamps,SimInfo* info) ; |
| 69 |
|
}; |
| 70 |
|
|
| 71 |
|
} //end namespace oopse |
