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root/OpenMD/trunk/src/nonbonded/InteractionManager.cpp
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Comparing trunk/src/nonbonded/InteractionManager.cpp (file contents):
Revision 2005 by gezelter, Wed Jun 11 18:37:56 2014 UTC vs.
Revision 2033 by gezelter, Sat Nov 1 14:12:16 2014 UTC

# Line 98 | Line 98 | namespace OpenMD {
98      AtomType* atype2;
99      int atid1, atid2;
100  
101 <    // We only need to worry about the types that are actually in the simulation:
102 <
101 >    // We only need to worry about the types that are actually in the
102 >    // simulation:
103 >    
104      set<AtomType*> atypes = info_->getSimulatedAtomTypes();
105  
106      lj_->setSimulatedAtomTypes(atypes);
# Line 425 | Line 426 | namespace OpenMD {
426      
427      int& sHash = sHash_[sdat.atid];
428  
429 <    if ((sHash & EAM_INTERACTION) != 0) eam_->calcFunctional(sdat);
429 >    if ((sHash & EAM_INTERACTION) != 0)  eam_->calcFunctional(sdat);
430      if ((sHash & SC_INTERACTION) != 0)  sc_->calcFunctional(sdat);
431  
432      // set<NonBondedInteraction*>::iterator it;
# Line 512 | Line 513 | namespace OpenMD {
513      for (it = interactions_[*atid][*atid].begin();
514           it != interactions_[*atid][*atid].end();
515           ++it)
516 <      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype, atype)));  
516 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype,
517 >                                                                     atype)));
518      return cutoff;    
519    }
520  
# Line 526 | Line 528 | namespace OpenMD {
528      
529      for (it = interactions_[atid][atid].begin();
530           it != interactions_[atid][atid].end(); ++it)
531 <      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype, atype)));  
531 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype,
532 >                                                                     atype)));
533      return cutoff;    
534    }
535   } //end namespace OpenMD

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