| 669 |
|
// set the useRF logical |
| 670 |
|
useRF = 0; |
| 671 |
|
useSF = 0; |
| 672 |
+ |
useSP = 0; |
| 673 |
|
|
| 674 |
|
|
| 675 |
|
if (simParams_->haveElectrostaticSummationMethod()) { |
| 676 |
|
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 677 |
|
toUpper(myMethod); |
| 678 |
|
if (myMethod == "REACTION_FIELD"){ |
| 679 |
< |
useRF=1; |
| 679 |
> |
useRF = 1; |
| 680 |
|
} else if (myMethod == "SHIFTED_FORCE"){ |
| 681 |
|
useSF = 1; |
| 682 |
|
} else if (myMethod == "SHIFTED_POTENTIAL"){ |
| 1126 |
|
"\tA default value of %f (1/ang) will be used for the cutoff of\n\t%f (ang).\n", alphaVal, rcut_); |
| 1127 |
|
painCave.isFatal = 0; |
| 1128 |
|
simError(); |
| 1129 |
+ |
} else { |
| 1130 |
+ |
alphaVal = simParams_->getDampingAlpha(); |
| 1131 |
|
} |
| 1132 |
+ |
|
| 1133 |
|
} else { |
| 1134 |
|
// throw error |
| 1135 |
|
sprintf( painCave.errMsg, |
