| 86 |
|
} |
| 87 |
|
|
| 88 |
|
void SelectionEvaluator::clearState() { |
| 89 |
– |
//for (int i = scriptLevelMax; --i >= 0; ) |
| 90 |
– |
// stack[i].clear(); |
| 91 |
– |
//scriptLevel = 0; |
| 89 |
|
error = false; |
| 90 |
|
errorMessage = ""; |
| 91 |
|
} |
| 227 |
|
compareProperty(atom, bs, property, comparator, comparisonValue); |
| 228 |
|
} |
| 229 |
|
|
| 233 |
– |
//change the positions of atoms which belong to the rigidbodies |
| 230 |
|
for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { |
| 231 |
|
compareProperty(rb, bs, property, comparator, comparisonValue); |
| 232 |
|
} |
| 236 |
|
} |
| 237 |
|
|
| 238 |
|
void SelectionEvaluator::compareProperty(StuntDouble* sd, BitSet& bs, int property, int comparator, float comparisonValue) { |
| 239 |
< |
double propertyValue; |
| 239 |
> |
double propertyValue = 0.0; |
| 240 |
|
switch (property) { |
| 241 |
|
case Token::mass: |
| 242 |
|
propertyValue = sd->getMass(); |
| 243 |
|
break; |
| 244 |
|
case Token::charge: |
| 245 |
< |
return; |
| 246 |
< |
//break; |
| 247 |
< |
case Token::dipole: |
| 248 |
< |
return; |
| 249 |
< |
//break; |
| 245 |
> |
if (sd->isAtom()){ |
| 246 |
> |
Atom* atom = static_cast<Atom*>(sd); |
| 247 |
> |
propertyValue = getCharge(atom); |
| 248 |
> |
} else if (sd->isRigidBody()) { |
| 249 |
> |
RigidBody* rb = static_cast<RigidBody*>(sd); |
| 250 |
> |
RigidBody::AtomIterator ai; |
| 251 |
> |
Atom* atom; |
| 252 |
> |
for (atom = rb->beginAtom(ai); atom != NULL; atom = rb->nextAtom(ai)) { |
| 253 |
> |
propertyValue+= getCharge(atom); |
| 254 |
> |
} |
| 255 |
> |
} |
| 256 |
> |
break; |
| 257 |
|
default: |
| 258 |
|
unrecognizedAtomProperty(property); |
| 259 |
|
} |
| 406 |
|
if (index < 0 || index >= bs.size()) { |
| 407 |
|
invalidIndex(index); |
| 408 |
|
} else { |
| 409 |
< |
indexFinder.find(index); |
| 409 |
> |
bs = indexFinder.find(index); |
| 410 |
|
} |
| 411 |
|
} else if (value.type() == typeid(std::pair<int, int>)) { |
| 412 |
|
std::pair<int, int> indexRange= boost::any_cast<std::pair<int, int> >(value); |
| 414 |
|
if (indexRange.first < 0 || indexRange.second >= bs.size()) { |
| 415 |
|
invalidIndexRange(indexRange); |
| 416 |
|
}else { |
| 417 |
< |
indexFinder.find(indexRange.first, indexRange.second); |
| 417 |
> |
bs = indexFinder.find(indexRange.first, indexRange.second); |
| 418 |
|
} |
| 419 |
|
} |
| 420 |
|
|
| 421 |
|
return bs; |
| 422 |
|
} |
| 423 |
|
|
| 424 |
+ |
|
| 425 |
+ |
double SelectionEvaluator::getCharge(Atom* atom) { |
| 426 |
+ |
double charge =0.0; |
| 427 |
+ |
AtomType* atomType = atom->getAtomType(); |
| 428 |
+ |
if (atomType->isCharge()) { |
| 429 |
+ |
GenericData* data = atomType->getPropertyByName("Charge"); |
| 430 |
+ |
if (data != NULL) { |
| 431 |
+ |
DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data); |
| 432 |
+ |
|
| 433 |
+ |
if (doubleData != NULL) { |
| 434 |
+ |
charge = doubleData->getData(); |
| 435 |
+ |
|
| 436 |
+ |
} else { |
| 437 |
+ |
sprintf( painCave.errMsg, |
| 438 |
+ |
"Can not cast GenericData to DoubleGenericData\n"); |
| 439 |
+ |
painCave.severity = OOPSE_ERROR; |
| 440 |
+ |
painCave.isFatal = 1; |
| 441 |
+ |
simError(); |
| 442 |
+ |
} |
| 443 |
+ |
} |
| 444 |
+ |
} |
| 445 |
+ |
|
| 446 |
+ |
return charge; |
| 447 |
|
} |
| 448 |
+ |
|
| 449 |
+ |
} |
