| 61 |
|
} |
| 62 |
|
|
| 63 |
|
|
| 64 |
< |
void ForceFields::initFortran( void ){ |
| 64 |
> |
void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){ |
| 65 |
|
|
| 66 |
– |
int nLocal = entry_plug->n_atoms; |
| 67 |
– |
int *ident; |
| 66 |
|
int isError; |
| 67 |
< |
int i; |
| 70 |
< |
|
| 71 |
< |
ident = new int[nLocal]; |
| 72 |
< |
|
| 73 |
< |
for(i=0; i<nLocal; i++){ |
| 74 |
< |
ident[i] = entry_plug->atoms[i]->getIdent(); |
| 75 |
< |
} |
| 76 |
< |
|
| 67 |
> |
|
| 68 |
|
isError = 0; |
| 69 |
< |
initfortran( &nLocal, ident, &isError ); |
| 69 |
> |
initfortran( &ljMixPolicy, &useReactionField, &isError ); |
| 70 |
|
|
| 71 |
|
if(isError){ |
| 72 |
|
sprintf( painCave.errMsg, |
| 73 |
< |
"ForceField error: There was an error initializing the component list in fortran.\n" ); |
| 73 |
> |
"ForceField error: There was an error initializing the forceField in fortran.\n" ); |
| 74 |
|
painCave.isFatal = 1; |
| 75 |
|
simError(); |
| 76 |
|
} |
