523 |
|
int useElectrostatics = 0; |
524 |
|
//usePBC and useRF are from simParams |
525 |
|
int usePBC = simParams_->getPBC(); |
526 |
+ |
int useRF; |
527 |
+ |
|
528 |
+ |
// set the useRF logical |
529 |
+ |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
530 |
+ |
if (myMethod == "REACTION_FIELD") |
531 |
+ |
useRF = 1; |
532 |
+ |
else |
533 |
+ |
useRF = 0; |
534 |
|
|
535 |
|
//loop over all of the atom types |
536 |
|
for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { |
592 |
|
|
593 |
|
temp = useFLARB; |
594 |
|
MPI_Allreduce(&temp, &useFLARB, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
595 |
+ |
|
596 |
+ |
temp = useRF; |
597 |
+ |
MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
598 |
|
|
599 |
|
#endif |
600 |
|
|
610 |
|
fInfo_.SIM_uses_EAM = useEAM; |
611 |
|
fInfo_.SIM_uses_Shapes = useShape; |
612 |
|
fInfo_.SIM_uses_FLARB = useFLARB; |
613 |
+ |
fInfo_.SIM_uses_RF = useRF; |
614 |
|
|
615 |
< |
if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) { |
615 |
> |
if( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") { |
616 |
|
|
617 |
|
if (simParams_->haveDielectric()) { |
618 |
|
fInfo_.dielect = simParams_->getDielectric(); |
869 |
|
} |
870 |
|
} |
871 |
|
} |
872 |
+ |
|
873 |
+ |
|
874 |
+ |
if (simParams_->haveSkinThickness()) { |
875 |
+ |
double skinThickness = simParams_->getSkinThickness(); |
876 |
+ |
} |
877 |
+ |
|
878 |
|
notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); |
879 |
|
// also send cutoff notification to electrostatics |
880 |
|
setElectrostaticCutoffRadius(&rcut_); |