| 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_); |
