| 462 |
|
//setup fortran force field |
| 463 |
|
/** @deprecate */ |
| 464 |
|
int isError = 0; |
| 465 |
< |
initFortranFF( &fInfo_.SIM_uses_RF , &isError ); |
| 465 |
> |
initFortranFF( &fInfo_.SIM_uses_RF, &fInfo_.SIM_uses_UW, |
| 466 |
> |
&fInfo_.SIM_uses_DW, &isError ); |
| 467 |
|
if(isError){ |
| 468 |
|
sprintf( painCave.errMsg, |
| 469 |
|
"ForceField error: There was an error initializing the forceField in fortran.\n" ); |
| 520 |
|
//usePBC and useRF are from simParams |
| 521 |
|
int usePBC = simParams_->getPBC(); |
| 522 |
|
int useRF = simParams_->getUseRF(); |
| 523 |
+ |
int useUW = simParams_->getUseUndampedWolf(); |
| 524 |
+ |
int useDW = simParams_->getUseDampedWolf(); |
| 525 |
|
|
| 526 |
|
//loop over all of the atom types |
| 527 |
|
for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { |
| 586 |
|
|
| 587 |
|
temp = useRF; |
| 588 |
|
MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 589 |
+ |
|
| 590 |
+ |
temp = useUW; |
| 591 |
+ |
MPI_Allreduce(&temp, &useUW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 592 |
+ |
|
| 593 |
+ |
temp = useDW; |
| 594 |
+ |
MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 595 |
|
|
| 596 |
|
#endif |
| 597 |
|
|
| 608 |
|
fInfo_.SIM_uses_Shapes = useShape; |
| 609 |
|
fInfo_.SIM_uses_FLARB = useFLARB; |
| 610 |
|
fInfo_.SIM_uses_RF = useRF; |
| 611 |
+ |
fInfo_.SIM_uses_UW = useUW; |
| 612 |
+ |
fInfo_.SIM_uses_DW = useDW; |
| 613 |
|
|
| 614 |
|
if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) { |
| 615 |
|
|
