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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 1554 by gezelter, Sat Apr 30 02:54:02 2011 UTC vs.
Revision 1582 by gezelter, Tue Jun 14 20:41:44 2011 UTC

# Line 245 | Line 245 | namespace OpenMD {
245      if (!initialized_) initialize();
246      
247      map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it;
248 <    it = MixingMap.find( *(idat.atypes) );
248 >    it = MixingMap.find( idat.atypes );
249      
250      if (it != MixingMap.end())  {
251        
# Line 261 | Line 261 | namespace OpenMD {
261        RealType myDeriv = 0.0;
262        RealType myDerivC = 0.0;
263      
264 <      ros = *(idat.rij) * sigmai;
264 >      ros = *(idat.rij) * sigmai;    
265        
266        getLJfunc(ros, myPot, myDeriv);
267        
# Line 282 | Line 282 | namespace OpenMD {
282        *(idat.vpair) += pot_temp;
283        
284        RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv -
285 <                                                             myDerivC)*sigmai;
286 <      
287 <      (idat.pot)[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
285 >                                                                myDerivC)*sigmai;      
286 >      (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
287        *(idat.f1) = *(idat.d) * dudr / *(idat.rij);
288      }
289      return;

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