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root/OpenMD/trunk/src/nonbonded/EAM.cpp
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Comparing trunk/src/nonbonded/EAM.cpp (file contents):
Revision 1927 by gezelter, Wed Aug 14 20:19:19 2013 UTC vs.
Revision 1928 by gezelter, Sat Aug 17 13:03:17 2013 UTC

# Line 261 | Line 261 | namespace OpenMD {
261  
262        EAMInteractionData mixer;
263        mixer.phi = getPhi(atomType, atype2);
264 +      mixer.rcut = mixer.phi->getLimits().second;
265        mixer.explicitlySet = false;
266  
267        MixingMap[eamtid2].resize( nEAM_ );
# Line 289 | Line 290 | namespace OpenMD {
290  
291      cs->addPoints(rVals, phiVals);
292      mixer.phi = cs;
293 +    mixer.rcut = mixer.phi->getLimits().second;
294      mixer.explicitlySet = true;
295  
296      int eamtid1 = EAMtids[ atype1->getIdent() ];
# Line 411 | Line 413 | namespace OpenMD {
413        break;
414        
415      case eamDaw:
416 <      MixingMap[eamtid1][eamtid2].phi->getValueAndDerivativeAt( *(idat.rij), phab, dvpdr);
416 >      
417 >      if ( *(idat.rij) <  MixingMap[eamtid1][eamtid2].rcut) {
418 >        MixingMap[eamtid1][eamtid2].phi->getValueAndDerivativeAt( *(idat.rij),
419 >                                                                  phab, dvpdr);
420 >      }
421        
422        break;
423      case eamUnknown:

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