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root/OpenMD/branches/development/src/nonbonded/LJ.cpp
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Comparing branches/development/src/nonbonded/LJ.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 244 | Line 244 | namespace OpenMD {
244      
245      if (!initialized_) initialize();
246      
247 –    pair<AtomType*, AtomType*> key = make_pair(idat.atype1, idat.atype2);
247      map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it;
248 <    it = MixingMap.find(key);
248 >    it = MixingMap.find(idat.atypes);
249      
250      if (it != MixingMap.end())  {
251        
# Line 306 | Line 305 | namespace OpenMD {
305      return;
306    }
307    
308 <  RealType LJ::getSuggestedCutoffRadius(AtomType* at1, AtomType* at2) {
308 >  RealType LJ::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) {
309      if (!initialized_) initialize();  
311 –    pair<AtomType*, AtomType*> key = make_pair(at1, at2);
310      map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it;
311 <    it = MixingMap.find(key);
311 >    it = MixingMap.find(atypes);
312      if (it == MixingMap.end())
313        return 0.0;
314      else  {

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