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root/OpenMD/trunk/src/selection/SelectionEvaluator.cpp
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Comparing trunk/src/selection/SelectionEvaluator.cpp (file contents):
Revision 298 by tim, Mon Feb 7 20:06:00 2005 UTC vs.
Revision 432 by tim, Fri Mar 11 15:00:20 2005 UTC

# Line 49 | Line 49 | namespace oopse {
49   namespace oopse {
50  
51  
52 < SelectionEvaluator::SelectionEvaluator(SimInfo* si) : info(si), nameFinder(info), distanceFinder(info), isLoaded_(false){
52 > SelectionEvaluator::SelectionEvaluator(SimInfo* si)
53 >    : info(si), nameFinder(info), distanceFinder(info), indexFinder(info), isLoaded_(false){
54 >    
55      nStuntDouble = info->getNGlobalAtoms() + info->getNRigidBodies();
56   }            
57  
# Line 84 | Line 86 | void SelectionEvaluator::clearState() {
86   }
87  
88   void SelectionEvaluator::clearState() {
87 –    //for (int i = scriptLevelMax; --i >= 0; )
88 –    //    stack[i].clear();
89 –    //scriptLevel = 0;
89      error = false;
90      errorMessage = "";
91   }
# Line 102 | Line 101 | bool SelectionEvaluator::loadScriptFileInternal(const
101   }
102  
103   bool SelectionEvaluator::loadScriptFileInternal(const  std::string & filename) {
104 <    ifstream ifs(filename.c_str());
104 >  std::ifstream ifs(filename.c_str());
105      if (!ifs.is_open()) {
106          return false;
107      }
# Line 228 | Line 227 | BitSet SelectionEvaluator::comparatorInstruction(const
227              compareProperty(atom, bs, property, comparator, comparisonValue);
228          }
229          
231 –        //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          }        
# Line 238 | Line 236 | void SelectionEvaluator::compareProperty(StuntDouble*
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          }
# Line 300 | Line 305 | void SelectionEvaluator::define() {
305  
306      std::string variable = boost::any_cast<std::string>(statement[1].value);
307  
308 <    variables.insert(std::make_pair(variable, expression(statement, 2)));
308 >    variables.insert(VariablesType::value_type(variable, expression(statement, 2)));
309   }
310  
311  
# Line 319 | Line 324 | void SelectionEvaluator::predefine(const std::string&
324              int tok = statement[1].tok;
325              if (tok == Token::identifier || (tok & Token::predefinedset) == Token::predefinedset) {
326                  std::string variable = boost::any_cast<std::string>(statement[1].value);
327 <                variables.insert(std::make_pair(variable, statement));
327 >                variables.insert(VariablesType::value_type(variable, statement));
328  
329              } else {
330                  evalError("invalid variable name:" + script);
# Line 401 | Line 406 | BitSet SelectionEvaluator::indexInstruction(const boos
406          if (index < 0 || index >= bs.size()) {
407              invalidIndex(index);
408          } else {
409 <            bs.setBitOn(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);
# Line 409 | Line 414 | BitSet SelectionEvaluator::indexInstruction(const boos
414          if (indexRange.first < 0 || indexRange.second >= bs.size()) {
415              invalidIndexRange(indexRange);
416          }else {
417 <            bs.setRangeOn(indexRange.first, indexRange.second);
417 >            bs = indexFinder.find(indexRange.first, indexRange.second);
418          }
419      }
420  
421      return bs;
422   }
423  
419 – //BitSet SelectionEvaluator::evaluate(int frameNo) {
420 – //
421 – //}
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 + }

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