528 |
|
//usePBC and useRF are from simParams |
529 |
|
int usePBC = simParams_->getUsePeriodicBoundaryConditions(); |
530 |
|
int useRF; |
531 |
+ |
int useDW; |
532 |
|
std::string myMethod; |
533 |
|
|
534 |
|
// set the useRF logical |
535 |
|
useRF = 0; |
536 |
+ |
useDW = 0; |
537 |
|
|
538 |
|
|
539 |
|
if (simParams_->haveElectrostaticSummationMethod()) { |
541 |
|
toUpper(myMethod); |
542 |
|
if (myMethod == "REACTION_FIELD") { |
543 |
|
useRF=1; |
544 |
+ |
} else { |
545 |
+ |
if (myMethod == "DAMPED_WOLF") { |
546 |
+ |
useDW = 1; |
547 |
+ |
} |
548 |
|
} |
549 |
|
} |
550 |
|
|
612 |
|
temp = useRF; |
613 |
|
MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
614 |
|
|
615 |
+ |
temp = useDW; |
616 |
+ |
MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
617 |
+ |
|
618 |
|
#endif |
619 |
|
|
620 |
|
fInfo_.SIM_uses_PBC = usePBC; |
630 |
|
fInfo_.SIM_uses_Shapes = useShape; |
631 |
|
fInfo_.SIM_uses_FLARB = useFLARB; |
632 |
|
fInfo_.SIM_uses_RF = useRF; |
633 |
+ |
fInfo_.SIM_uses_DampedWolf = useDW; |
634 |
|
|
635 |
|
if( myMethod == "REACTION_FIELD") { |
636 |
|
|
645 |
|
simError(); |
646 |
|
} |
647 |
|
} |
648 |
+ |
|
649 |
|
} |
650 |
|
|
651 |
|
void SimInfo::setupFortranSim() { |
835 |
|
sprintf(painCave.errMsg, |
836 |
|
"SimCreator Warning: No value was set for switchingRadius.\n" |
837 |
|
"\tOOPSE will use a default value of\n" |
838 |
< |
"\t0.95 * cutoffRadius for the switchingRadius\n"); |
838 |
> |
"\t0.85 * cutoffRadius for the switchingRadius\n"); |
839 |
|
painCave.isFatal = 0; |
840 |
|
simError(); |
841 |
< |
rsw = 0.95 * rcut; |
841 |
> |
rsw = 0.85 * rcut; |
842 |
|
} else{ |
843 |
|
rsw = simParams_->getSwitchingRadius(); |
844 |
|
} |