529 |
|
//usePBC and useRF are from simParams |
530 |
|
int usePBC = simParams_->getUsePeriodicBoundaryConditions(); |
531 |
|
int useRF; |
532 |
< |
int useDW; |
532 |
> |
int useSF; |
533 |
|
std::string myMethod; |
534 |
|
|
535 |
|
// set the useRF logical |
536 |
|
useRF = 0; |
537 |
< |
useDW = 0; |
537 |
> |
useSF = 0; |
538 |
|
|
539 |
|
|
540 |
|
if (simParams_->haveElectrostaticSummationMethod()) { |
543 |
|
if (myMethod == "REACTION_FIELD") { |
544 |
|
useRF=1; |
545 |
|
} else { |
546 |
< |
if (myMethod == "SHIFTED_POTENTIAL") { |
547 |
< |
useDW = 1; |
546 |
> |
if (myMethod == "SHIFTED_FORCE") { |
547 |
> |
useSF = 1; |
548 |
|
} |
549 |
|
} |
550 |
|
} |
613 |
|
temp = useRF; |
614 |
|
MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
615 |
|
|
616 |
< |
temp = useDW; |
617 |
< |
MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
616 |
> |
temp = useSF; |
617 |
> |
MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
618 |
|
|
619 |
|
#endif |
620 |
|
|
631 |
|
fInfo_.SIM_uses_Shapes = useShape; |
632 |
|
fInfo_.SIM_uses_FLARB = useFLARB; |
633 |
|
fInfo_.SIM_uses_RF = useRF; |
634 |
< |
fInfo_.SIM_uses_DampedWolf = useDW; |
634 |
> |
fInfo_.SIM_uses_SF = useSF; |
635 |
|
|
636 |
|
if( myMethod == "REACTION_FIELD") { |
637 |
|
|