| 180 |
|
// Does this molecule stamp define a total constrained charge value? |
| 181 |
|
// If so, let the created molecule know about it. |
| 182 |
|
|
| 183 |
< |
if (molStamp->haveConstrainedCharge() ) { |
| 184 |
< |
mol->setConstrainedCharge( molStamp->getConstrainedCharge() ); |
| 183 |
> |
if (molStamp->haveConstrainTotalCharge() ) { |
| 184 |
> |
mol->setConstrainTotalCharge( molStamp->getConstrainTotalCharge() ); |
| 185 |
|
} |
| 186 |
|
|
| 187 |
|
//the construction of this molecule is finished |
| 206 |
|
painCave.isFatal = 1; |
| 207 |
|
simError(); |
| 208 |
|
} |
| 209 |
< |
|
| 209 |
> |
|
| 210 |
|
//below code still have some kind of hard-coding smell |
| 211 |
|
if (atomType->isDirectional()){ |
| 212 |
+ |
|
| 213 |
|
DirectionalAtom* dAtom; |
| 214 |
|
dAtom = new DirectionalAtom(atomType); |
| 215 |
|
atom = dAtom; |
