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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 1535 by gezelter, Wed Dec 29 19:59:21 2010 UTC vs.
Revision 1536 by gezelter, Wed Jan 5 14:49:05 2011 UTC

# Line 124 | Line 124 | namespace OpenMD {
124      }    
125    }
126    
127 <  void MAW::calcForce(InteractionData idat) {
127 >  void MAW::calcForce(InteractionData &idat) {
128  
129      if (!initialized_) initialize();
130      
# Line 220 | Line 220 | namespace OpenMD {
220        RealType Vang = ca1 * x2 / idat.r2 + cb1 * z / idat.rij + (0.8 - ca1 / 3.0);
221          
222        RealType pot_temp = idat.vdwMult * Vmorse * Vang;
223 <      idat.vpair += pot_temp;
224 <      idat.pot += idat.sw * pot_temp;
223 >      idat.vpair[0] += pot_temp;
224 >      idat.pot[0] += idat.sw * pot_temp;
225            
226        Vector3d dVmorsedr = (myDeriv - myDerivC) * Vector3d(x, y, z) / idat.rij;
227      

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