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 |
|
|