| 241 |
|
AtomData* atomData; |
| 242 |
|
GenericData* data; |
| 243 |
|
bool haveAtomData; |
| 244 |
< |
|
| 244 |
> |
AtomType* atomType; |
| 245 |
|
//if atom is not SSD atom, just skip it |
| 246 |
< |
if(!isLinearAtom(datom->getType())) |
| 246 |
> |
if(!isLinearAtom(datom->getType()) || !datom->getAtomType()->isGayBerne()) |
| 247 |
|
return; |
| 248 |
+ |
|
| 249 |
+ |
//setup GayBerne type in fortran side |
| 250 |
+ |
data = datom->getAtomType()->getPropertyByName("GayBerne"); |
| 251 |
+ |
if (data != NULL) { |
| 252 |
+ |
GayBerneParamGenericData* gayBerneData = dynamic_cast<GayBerneParamGenericData*>(data); |
| 253 |
+ |
|
| 254 |
+ |
if (gayBerneData != NULL) { |
| 255 |
+ |
GayBerneParam gayBerneParam = gayBerneData->getData(); |
| 256 |
+ |
|
| 257 |
+ |
// double halfLen = gayBerneParam.GB_sigma * gayBerneParam.GB_l2b_ratio/2.0; |
| 258 |
+ |
double halfLen = gayBerneParam.GB_l/2.0; |
| 259 |
+ |
c1[2] = -halfLen; |
| 260 |
+ |
c2[2] = -halfLen /2; |
| 261 |
+ |
c3[2] = halfLen/2; |
| 262 |
+ |
c4[2] = halfLen; |
| 263 |
+ |
|
| 264 |
+ |
} |
| 265 |
+ |
|
| 266 |
+ |
else { |
| 267 |
+ |
sprintf( painCave.errMsg, |
| 268 |
+ |
"Can not cast GenericData to GayBerneParam\n"); |
| 269 |
+ |
painCave.severity = OOPSE_ERROR; |
| 270 |
+ |
painCave.isFatal = 1; |
| 271 |
+ |
simError(); |
| 272 |
+ |
} |
| 273 |
+ |
} |
| 274 |
+ |
|
| 275 |
|
|
| 276 |
|
data = datom->getPropertyByName("ATOMDATA"); |
| 277 |
|
if(data != NULL){ |
| 536 |
|
return; |
| 537 |
|
|
| 538 |
|
pos = datom->getPos(); |
| 539 |
< |
u = datom->getElectroFrame().getColumn(2); |
| 540 |
< |
|
| 539 |
> |
if (datom->getAtomType()->isGayBerne()) { |
| 540 |
> |
u = datom->getA().transpose()*V3Z; |
| 541 |
> |
} else if (datom->getAtomType()->isMultipole()) { |
| 542 |
> |
u = datom->getElectroFrame().getColumn(2); |
| 543 |
> |
} |
| 544 |
|
atomData = new AtomData; |
| 545 |
|
atomData->setID("ATOMDATA"); |
| 546 |
|
atomInfo = new AtomInfo; |
