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root/OpenMD/branches/development/src/nonbonded/EAM.cpp
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Comparing branches/development/src/nonbonded/EAM.cpp (file contents):
Revision 1628 by gezelter, Tue Jun 21 06:34:35 2011 UTC vs.
Revision 1629 by gezelter, Wed Sep 14 21:15:17 2011 UTC

# Line 362 | Line 362 | namespace OpenMD {
362      if (haveCutoffRadius_)
363        if ( *(idat.rij) > eamRcut_) return;
364      
365 <    if ( *(idat.rij) < data1.rcut) {
365 >    if ( *(idat.rij) < data1.rcut)
366        *(idat.rho1) += data1.rho->getValueAt( *(idat.rij));
367 <      
368 <      
369 <      if ( *(idat.rij) < data2.rcut)
370 <        *(idat.rho2) += data2.rho->getValueAt( *(idat.rij));
367 >    
368        
369 <      return;
370 <    }
369 >    if ( *(idat.rij) < data2.rcut)
370 >      *(idat.rho2) += data2.rho->getValueAt( *(idat.rij));
371 >    
372 >    return;  
373    }
374    
375    void EAM::calcFunctional(SelfData &sdat) {
# Line 395 | Line 394 | namespace OpenMD {
394  
395      if (!initialized_) initialize();
396  
398 –
399 –
397      if (haveCutoffRadius_)
398        if ( *(idat.rij) > eamRcut_) return;
399    
400      pair<RealType, RealType> res;
401      
405 –    
402      EAMAtomData data1 = EAMMap[idat.atypes.first];
403      EAMAtomData data2 = EAMMap[idat.atypes.second];
404      

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