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root/OpenMD/branches/development/src/nonbonded/MAW.cpp
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Comparing branches/development/src/nonbonded/MAW.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 129 | Line 129 | namespace OpenMD {
129      if (!initialized_) initialize();
130      
131      map<pair<AtomType*, AtomType*>, MAWInteractionData>::iterator it;
132 <    it = MixingMap.find( *(idat.atypes) );
132 >    it = MixingMap.find( idat.atypes );
133      if (it != MixingMap.end()) {
134        MAWInteractionData mixer = (*it).second;
135        
# Line 144 | Line 144 | namespace OpenMD {
144        RealType ca1 = mixer.ca1;
145        RealType cb1 = mixer.cb1;
146  
147 <      bool j_is_Metal = idat.atypes->second->isMetal();
147 >      bool j_is_Metal = idat.atypes.second->isMetal();
148  
149        Vector3d r;
150        RotMat3x3d Atrans;
# Line 221 | Line 221 | namespace OpenMD {
221        
222        RealType pot_temp = *(idat.vdwMult) * Vmorse * Vang;
223        *(idat.vpair) += pot_temp;
224 <      idat.pot[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
224 >      (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
225            
226        Vector3d dVmorsedr = (myDeriv - myDerivC) * Vector3d(x, y, z) /  *(idat.rij) ;
227        

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