51 |
|
|
52 |
|
|
53 |
|
SelectionEvaluator::SelectionEvaluator(SimInfo* si) |
54 |
< |
: info(si), nameFinder(info), distanceFinder(info), indexFinder(info), |
54 |
> |
: info(si), nameFinder(info), distanceFinder(info), hullFinder(info), |
55 |
> |
indexFinder(info), |
56 |
|
isLoaded_(false){ |
57 |
|
nStuntDouble = info->getNGlobalAtoms() + info->getNGlobalRigidBodies(); |
58 |
|
} |
182 |
|
case Token::within: |
183 |
|
withinInstruction(instruction, stack.top()); |
184 |
|
break; |
185 |
+ |
case Token::hull: |
186 |
+ |
stack.push(hull()); |
187 |
+ |
break; |
188 |
|
//case Token::selected: |
189 |
|
// stack.push(getSelectionSet()); |
190 |
|
// break; |
277 |
|
break; |
278 |
|
case Token::z: |
279 |
|
propertyValue = sd->getPos().z(); |
280 |
+ |
break; |
281 |
+ |
case Token::r: |
282 |
+ |
propertyValue = sd->getPos().length(); |
283 |
|
break; |
284 |
|
default: |
285 |
|
unrecognizedAtomProperty(property); |
448 |
|
} |
449 |
|
|
450 |
|
|
451 |
+ |
OpenMDBitSet SelectionEvaluator::hull() { |
452 |
+ |
OpenMDBitSet bs(nStuntDouble); |
453 |
+ |
|
454 |
+ |
bs = hullFinder.findHull(); |
455 |
+ |
|
456 |
+ |
return bs; |
457 |
+ |
} |
458 |
+ |
|
459 |
+ |
|
460 |
+ |
|
461 |
|
RealType SelectionEvaluator::getCharge(Atom* atom) { |
462 |
|
RealType charge =0.0; |
463 |
|
AtomType* atomType = atom->getAtomType(); |