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root/OpenMD/trunk/src/brains/ForceField.cpp
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Comparing branches/development/src/UseTheForce/ForceField.cpp (file contents):
Revision 1532 by gezelter, Wed Dec 29 19:59:21 2010 UTC vs.
Revision 1535 by gezelter, Fri Dec 31 18:31:56 2010 UTC

# Line 66 | Line 66 | namespace OpenMD {
66      }
67    }
68  
69 +  /**
70 +   * getAtomType by string
71 +   *
72 +   * finds the requested atom type in this force field using the string
73 +   * name of the atom type.
74 +   */
75    AtomType* ForceField::getAtomType(const std::string &at) {
76      std::vector<std::string> keys;
77      keys.push_back(at);
78      return atomTypeCont_.find(keys);
79    }
80  
81 +  /**
82 +   * getAtomType by ident
83 +   *
84 +   * finds the requested atom type in this force field using the
85 +   * integer ident instead of the string name of the atom type.
86 +   */
87 +  AtomType* ForceField::getAtomType(int ident) {  
88 +    std::string at = atypeIdentToName.find(ident)->second;
89 +    return getAtomType(at);
90 +  }
91 +
92    BondType* ForceField::getBondType(const std::string &at1,
93                                      const std::string &at2) {
94      std::vector<std::string> keys;
# Line 434 | Line 451 | namespace OpenMD {
451      std::vector<std::string> keys;
452      keys.push_back(at1);
453      keys.push_back(at2);    
454 <    
454 >  
455      //try exact match first
456      NonBondedInteractionType* nbiType = nonBondedInteractionTypeCont_.find(keys);
457      if (nbiType) {
458        return nbiType;
459      } else {
460        //if no exact match found, try wild card match
461 <      return nonBondedInteractionTypeCont_.find(keys, wildCardAtomTypeName_);
461 >      return nonBondedInteractionTypeCont_.find(keys, wildCardAtomTypeName_);  
462      }    
463    }
464    
# Line 498 | Line 515 | namespace OpenMD {
515    bool ForceField::addAtomType(const std::string &at, AtomType* atomType) {
516      std::vector<std::string> keys;
517      keys.push_back(at);
518 +    atypeIdentToName[atomType->getIdent()] = at;
519      return atomTypeCont_.add(keys, atomType);
520    }
521  
522    bool ForceField::replaceAtomType(const std::string &at, AtomType* atomType) {
523      std::vector<std::string> keys;
524      keys.push_back(at);
525 +    atypeIdentToName[atomType->getIdent()] = at;
526      return atomTypeCont_.replace(keys, atomType);
527    }
528  

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