| 87 |
|
int getIdent( void ) { return ident; } |
| 88 |
|
void setIdent( int info ) { ident = info; } |
| 89 |
|
|
| 90 |
+ |
#ifdef IS_MPI |
| 91 |
+ |
int getGlobalIndex( void ) { return myGlobalIndex; } |
| 92 |
+ |
void setGlobalIndex( int info ) { myGlobalIndex = info; } |
| 93 |
+ |
#endif // is_mpi |
| 94 |
+ |
|
| 95 |
|
void set_n_hydrogens( int n_h ) {c_n_hyd = n_h;} |
| 96 |
|
int get_n_hydrogens() const {return c_n_hyd;} |
| 97 |
|
|
| 130 |
|
int has_dipole; // dipole boolean |
| 131 |
|
int is_VDW; // VDW boolean |
| 132 |
|
int is_LJ; // LJ boolean |
| 133 |
+ |
|
| 134 |
+ |
#ifdef IS_MPI |
| 135 |
+ |
int myGlobalIndex; |
| 136 |
+ |
#endif |
| 137 |
|
|
| 138 |
|
}; |
| 139 |
|
|