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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 1570 by gezelter, Sat Apr 30 02:54:02 2011 UTC vs.
Revision 1571 by gezelter, Fri May 27 16:45:44 2011 UTC

# Line 351 | Line 351 | namespace OpenMD {
351      
352      if (!initialized_) initialize();
353      
354 <    EAMAtomData data1 = EAMMap[idat.atypes->first];
355 <    EAMAtomData data2 = EAMMap[idat.atypes->second];
354 >    EAMAtomData data1 = EAMMap[idat.atypes.first];
355 >    EAMAtomData data2 = EAMMap[idat.atypes.second];
356  
357      if ( *(idat.rij) < data1.rcut)
358        *(idat.rho_i_at_j) = data1.rho->getValueAt( *(idat.rij));
# Line 385 | Line 385 | namespace OpenMD {
385      
386      if ( *(idat.rij) < eamRcut_) {
387  
388 <      EAMAtomData data1 = EAMMap[idat.atypes->first];
389 <      EAMAtomData data2 = EAMMap[idat.atypes->second];
388 >      EAMAtomData data1 = EAMMap[idat.atypes.first];
389 >      EAMAtomData data2 = EAMMap[idat.atypes.second];
390  
391        // get type-specific cutoff radii
392  
# Line 403 | Line 403 | namespace OpenMD {
403          rha = res.first;
404          drha = res.second;
405  
406 <        res = MixingMap[make_pair(idat.atypes->first, idat.atypes->first)].phi->getValueAndDerivativeAt( *(idat.rij) );
406 >        res = MixingMap[make_pair(idat.atypes.first, idat.atypes.first)].phi->getValueAndDerivativeAt( *(idat.rij) );
407          pha = res.first;
408          dpha = res.second;
409        }
# Line 413 | Line 413 | namespace OpenMD {
413          rhb = res.first;
414          drhb = res.second;
415  
416 <        res = MixingMap[make_pair(idat.atypes->second, idat.atypes->second)].phi->getValueAndDerivativeAt( *(idat.rij) );
416 >        res = MixingMap[make_pair(idat.atypes.second, idat.atypes.second)].phi->getValueAndDerivativeAt( *(idat.rij) );
417          phb = res.first;
418          dphb = res.second;
419        }
# Line 439 | Line 439 | namespace OpenMD {
439          break;
440  
441        case eamDaw:
442 <        res = MixingMap[*(idat.atypes)].phi->getValueAndDerivativeAt( *(idat.rij));
442 >        res = MixingMap[idat.atypes].phi->getValueAndDerivativeAt( *(idat.rij));
443          phab = res.first;
444          dvpdr = res.second;
445  

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