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()) { |
540 |
< |
myMethod = simParams_->getElectrostaticSummationMethod(); |
541 |
< |
if (myMethod == "REACTION_FIELD") |
542 |
< |
useRF = 1; |
540 |
> |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
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 |
|
|
551 |
|
//loop over all of the atom types |
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( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") { |
636 |
< |
|
635 |
> |
if( myMethod == "REACTION_FIELD") { |
636 |
> |
|
637 |
|
if (simParams_->haveDielectric()) { |
638 |
|
fInfo_.dielect = simParams_->getDielectric(); |
639 |
|
} else { |
643 |
|
"\tsetting a dielectric constant!\n"); |
644 |
|
painCave.isFatal = 1; |
645 |
|
simError(); |
646 |
< |
} |
633 |
< |
|
634 |
< |
} else { |
635 |
< |
fInfo_.dielect = 0.0; |
646 |
> |
} |
647 |
|
} |
648 |
|
|
649 |
|
} |
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 |
|
} |
899 |
|
|
900 |
|
notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); |
901 |
|
// also send cutoff notification to electrostatics |
902 |
< |
setElectrostaticCutoffRadius(&rcut_); |
902 |
> |
setElectrostaticCutoffRadius(&rcut_, &rsw_); |
903 |
|
} |
904 |
|
|
905 |
|
void SimInfo::setupElectrostaticSummationMethod( int isError ) { |
932 |
|
simError(); |
933 |
|
} |
934 |
|
} else { |
935 |
< |
if (myMethod == "REACTION_FIELD") { |
935 |
> |
if (myMethod == "REACTION_FIELD") { |
936 |
|
esm = REACTION_FIELD; |
937 |
|
} else { |
938 |
|
// throw error |