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root/OpenMD/trunk/src/brains/ForceField.cpp
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Comparing trunk/src/UseTheForce/ForceField.cpp (file contents):
Revision 1277 by gezelter, Mon Jul 14 12:35:58 2008 UTC vs.
Revision 1303 by cli2, Mon Oct 13 21:35:22 2008 UTC

# Line 124 | Line 124 | namespace oopse {
124            myKeys.push_back((*i)->getName());
125            myKeys.push_back((*j)->getName());
126  
127 –          std::cerr << "looking for " << myKeys[0] << " " << myKeys[1] << "\n";
127            BondType* bondType = bondTypeCont_.find(myKeys);
128            if (bondType) {
129              foundBonds.push_back(std::make_pair(bondTypeScore, myKeys));
# Line 142 | Line 141 | namespace oopse {
141          int bestScore = foundBonds[0].first;
142          std::vector<std::string> theKeys = foundBonds[0].second;
143          
145 –        std::cout << "best matching bond = " << theKeys[0] << "\t" << theKeys[1]  << "\t(score = "<< bestScore << ")\n";      
144          BondType* bestType = bondTypeCont_.find(theKeys);
145          
146          return bestType;
# Line 226 | Line 224 | namespace oopse {
224          std::sort(foundBends.begin(), foundBends.end());
225          int jscore = foundBends[0].first;
226          int ikscore = foundBends[0].second;
227 <        std::vector<std::string> theKeys = foundBends[0].third;
227 >        std::vector<std::string> theKeys = foundBends[0].third;      
228          
231 –        std::cout << "best matching bend = " << theKeys[0] << "\t" <<theKeys[1]  << "\t" << theKeys[2] << "\t(scores = "<< jscore << "\t" << ikscore << ")\n";      
232 –        
229          BendType* bestType = bendTypeCont_.find(theKeys);  
230          return bestType;
231        } else {        
# Line 332 | Line 328 | namespace oopse {
328          int ilscore = foundTorsions[0].second;
329          std::vector<std::string> theKeys = foundTorsions[0].third;
330          
335 –        std::cout << "best matching torsion = " << theKeys[0] << "\t" <<theKeys[1]  << "\t" << theKeys[2] << "\t" << theKeys[3] << "\t(scores = "<< jkscore << "\t" << ilscore << ")\n";
336 –                
331          TorsionType* bestType = torsionTypeCont_.find(theKeys);
332          return bestType;
333        } else {
# Line 354 | Line 348 | namespace oopse {
348      keys.push_back(at4);    
349  
350      //try exact match first
351 <    InversionType* inversionType = inversionTypeCont_.find(keys);
351 >    InversionType* inversionType = inversionTypeCont_.permutedFindSkippingFirstElement(keys);
352      if (inversionType) {
353        return inversionType;
354      } else {
# Line 416 | Line 410 | namespace oopse {
410                myKeys.push_back((*k)->getName());
411                myKeys.push_back((*l)->getName());
412                
413 <              InversionType* inversionType = inversionTypeCont_.find(myKeys);
413 >              InversionType* inversionType = inversionTypeCont_.permutedFindSkippingFirstElement(myKeys);
414                if (inversionType) {
415                  foundInversions.push_back( make_tuple3(Iscore, JKLscore, myKeys) );
416                }
# Line 435 | Line 429 | namespace oopse {
429          int jklscore = foundInversions[0].second;
430          std::vector<std::string> theKeys = foundInversions[0].third;
431          
432 <        std::cout << "best matching inversion = " << theKeys[0] << "\t" <<theKeys[1]  << "\t" << theKeys[2] << "\t" << theKeys[3] << "\t(scores = "<< iscore << "\t" << jklscore << ")\n";
439 <                
440 <        InversionType* bestType = inversionTypeCont_.find(theKeys);
432 >        InversionType* bestType = inversionTypeCont_.permutedFindSkippingFirstElement(theKeys);
433          return bestType;
434        } else {
435          //if no exact match found, try wild card match
# Line 517 | Line 509 | namespace oopse {
509      return atomTypeCont_.add(keys, atomType);
510    }
511  
512 +  bool ForceField::replaceAtomType(const std::string &at, AtomType* atomType) {
513 +    std::vector<std::string> keys;
514 +    keys.push_back(at);
515 +    return atomTypeCont_.replace(keys, atomType);
516 +  }
517 +
518    bool ForceField::addBondType(const std::string &at1, const std::string &at2,
519                                 BondType* bondType) {
520      std::vector<std::string> keys;

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