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root/OpenMD/branches/development/src/nonbonded/Morse.cpp
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Comparing branches/development/src/nonbonded/Morse.cpp (file contents):
Revision 1544 by gezelter, Wed Jan 5 14:49:05 2011 UTC vs.
Revision 1545 by gezelter, Fri Apr 8 21:25:19 2011 UTC

# Line 146 | Line 146 | namespace OpenMD {
146  
147      if (!initialized_) initialize();
148      
149 –    pair<AtomType*, AtomType*> key = make_pair(idat.atype1, idat.atype2);
149      map<pair<AtomType*, AtomType*>, MorseInteractionData>::iterator it;
150 <    it = MixingMap.find(key);
150 >    it = MixingMap.find(idat.atypes);
151      if (it != MixingMap.end()) {
152        MorseInteractionData mixer = (*it).second;
153        
# Line 232 | Line 231 | namespace OpenMD {
231      
232    }
233      
234 <  RealType Morse::getSuggestedCutoffRadius(AtomType* at1, AtomType* at2) {
234 >  RealType Morse::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) {
235      if (!initialized_) initialize();  
237 –    pair<AtomType*, AtomType*> key = make_pair(at1, at2);
236      map<pair<AtomType*, AtomType*>, MorseInteractionData>::iterator it;
237 <    it = MixingMap.find(key);
237 >    it = MixingMap.find(atypes);
238      if (it == MixingMap.end())
239        return 0.0;
240      else  {

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