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