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root/OpenMD/trunk/src/selection/SelectionEvaluator.cpp
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Comparing trunk/src/selection/SelectionEvaluator.cpp (file contents):
Revision 288 by tim, Fri Feb 4 22:39:26 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), finder(info), isLoaded_(false){
53 <
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  
58   bool SelectionEvaluator::loadScript(const std::string& filename, const std::string& script) {
# 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 181 | Line 180 | void SelectionEvaluator::instructionDispatchLoop(BitSe
180        case Token::name:
181          stack.push(nameInstruction(boost::any_cast<std::string>(instruction.value)));
182          break;
183 +      case Token::index:
184 +        stack.push(indexInstruction(instruction.value));
185          break;
186        case Token::identifier:
187          stack.push(lookupValue(boost::any_cast<std::string>(instruction.value)));
# Line 211 | Line 212 | BitSet SelectionEvaluator::comparatorInstruction(const
212      float comparisonValue = boost::any_cast<float>(instruction.value);
213      float propertyValue;
214      BitSet bs(nStuntDouble);
215 +    bs.clearAll();
216      
217      SimInfo::MoleculeIterator mi;
218      Molecule* mol;
# Line 225 | Line 227 | BitSet SelectionEvaluator::comparatorInstruction(const
227              compareProperty(atom, bs, property, comparator, comparisonValue);
228          }
229          
228 –        //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 235 | 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 277 | Line 285 | void SelectionEvaluator::withinInstruction(const Token
285   }
286  
287   void SelectionEvaluator::withinInstruction(const Token& instruction, BitSet& bs){
288 <
288 >    
289      boost::any withinSpec = instruction.value;
290 +    float distance;
291      if (withinSpec.type() == typeid(float)){
292 <        //
293 <        return;
292 >        distance = boost::any_cast<float>(withinSpec);
293 >    } else if (withinSpec.type() == typeid(int)) {
294 >        distance = boost::any_cast<int>(withinSpec);    
295 >    } else {
296 >        evalError("casting error in withinInstruction");
297 >        bs.clearAll();
298      }
299      
300 <    evalError("Unrecognized within parameter");
300 >    bs = distanceFinder.find(bs, distance);            
301   }
302  
303   void SelectionEvaluator::define() {
# Line 292 | 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 311 | 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 334 | Line 347 | BitSet SelectionEvaluator::lookupValue(const std::stri
347  
348   BitSet SelectionEvaluator::lookupValue(const std::string& variable){
349  
350 +    BitSet bs(nStuntDouble);
351      std::map<std::string, boost::any>::iterator i = variables.find(variable);
352 <
352 >    
353      if (i != variables.end()) {
354          if (i->second.type() == typeid(BitSet)) {
355              return boost::any_cast<BitSet>(i->second);
356          } else if (i->second.type() ==  typeid(std::vector<Token>)){
357 <            BitSet bs = expression(boost::any_cast<std::vector<Token> >(i->second), 2);
357 >            bs = expression(boost::any_cast<std::vector<Token> >(i->second), 2);
358              i->second =  bs; /**@todo fixme */
359              return bs;
360          }
361      } else {
362          unrecognizedIdentifier(variable);
363      }
364 +
365 +    return bs;
366   }
367  
368   BitSet SelectionEvaluator::nameInstruction(const std::string& name){
369      
370 <    return finder.match(name);
370 >    return nameFinder.match(name);
371  
372   }    
373  
# Line 375 | Line 391 | BitSet SelectionEvaluator::evaluate() {
391   BitSet SelectionEvaluator::evaluate() {
392      BitSet bs(nStuntDouble);
393      if (isLoaded_) {
394 +        pc = 0;
395          instructionDispatchLoop(bs);
396      }
397  
398      return bs;
399   }
383 –        
384 – //BitSet SelectionEvaluator::evaluate(int frameNo) {
385 – //
386 – //}
400  
401 + BitSet SelectionEvaluator::indexInstruction(const boost::any& value) {
402 +    BitSet bs(nStuntDouble);
403 +
404 +    if (value.type() == typeid(int)) {
405 +        int index = boost::any_cast<int>(value);
406 +        if (index < 0 || index >= bs.size()) {
407 +            invalidIndex(index);
408 +        } else {
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);
413 +        assert(indexRange.first <= indexRange.second);
414 +        if (indexRange.first < 0 || indexRange.second >= bs.size()) {
415 +            invalidIndexRange(indexRange);
416 +        }else {
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 + }

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