| 532 |
|
|
| 533 |
|
// set the useRF logical |
| 534 |
|
useRF = 0; |
| 535 |
+ |
|
| 536 |
+ |
|
| 537 |
|
if (simParams_->haveElectrostaticSummationMethod()) { |
| 538 |
< |
myMethod = simParams_->getElectrostaticSummationMethod(); |
| 539 |
< |
if (myMethod == "REACTION_FIELD") |
| 540 |
< |
useRF = 1; |
| 538 |
> |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 539 |
> |
toUpper(myMethod); |
| 540 |
> |
if (myMethod == "REACTION_FIELD") { |
| 541 |
> |
useRF=1; |
| 542 |
> |
} |
| 543 |
|
} |
| 544 |
|
|
| 545 |
|
//loop over all of the atom types |
| 622 |
|
fInfo_.SIM_uses_FLARB = useFLARB; |
| 623 |
|
fInfo_.SIM_uses_RF = useRF; |
| 624 |
|
|
| 625 |
< |
if( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") { |
| 626 |
< |
|
| 625 |
> |
if( myMethod == "REACTION_FIELD") { |
| 626 |
> |
|
| 627 |
|
if (simParams_->haveDielectric()) { |
| 628 |
|
fInfo_.dielect = simParams_->getDielectric(); |
| 629 |
|
} else { |
| 633 |
|
"\tsetting a dielectric constant!\n"); |
| 634 |
|
painCave.isFatal = 1; |
| 635 |
|
simError(); |
| 636 |
< |
} |
| 633 |
< |
|
| 634 |
< |
} else { |
| 635 |
< |
fInfo_.dielect = 0.0; |
| 636 |
> |
} |
| 637 |
|
} |
| 637 |
– |
|
| 638 |
|
} |
| 639 |
|
|
| 640 |
|
void SimInfo::setupFortranSim() { |
| 824 |
|
sprintf(painCave.errMsg, |
| 825 |
|
"SimCreator Warning: No value was set for switchingRadius.\n" |
| 826 |
|
"\tOOPSE will use a default value of\n" |
| 827 |
< |
"\t0.95 * cutoffRadius for the switchingRadius\n"); |
| 827 |
> |
"\t0.85 * cutoffRadius for the switchingRadius\n"); |
| 828 |
|
painCave.isFatal = 0; |
| 829 |
|
simError(); |
| 830 |
< |
rsw = 0.95 * rcut; |
| 830 |
> |
rsw = 0.85 * rcut; |
| 831 |
|
} else{ |
| 832 |
|
rsw = simParams_->getSwitchingRadius(); |
| 833 |
|
} |
| 921 |
|
simError(); |
| 922 |
|
} |
| 923 |
|
} else { |
| 924 |
< |
if (myMethod == "REACTION_FIELD") { |
| 924 |
> |
if (myMethod == "REACTION_FIELD") { |
| 925 |
|
esm = REACTION_FIELD; |
| 926 |
|
} else { |
| 927 |
|
// throw error |
