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root/OpenMD/trunk/src/nonbonded/InteractionManager.cpp
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Comparing trunk/src/nonbonded/InteractionManager.cpp (file contents):
Revision 1915 by gezelter, Mon Jul 29 17:55:17 2013 UTC vs.
Revision 1925 by gezelter, Wed Aug 7 15:24:16 2013 UTC

# Line 477 | Line 477 | namespace OpenMD {
477      return;    
478    }
479  
480 <  void InteractionManager::doReciprocalSpaceSum(){
480 >  void InteractionManager::doReciprocalSpaceSum(RealType &pot){
481      if (!initialized_) initialize();
482 <    electrostatic_->ReciprocalSpaceSum();
482 >    electrostatic_->ReciprocalSpaceSum(pot);
483    }
484  
485    RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
# Line 490 | Line 490 | namespace OpenMD {
490      set<NonBondedInteraction*>::iterator it;
491      RealType cutoff = 0.0;
492      
493 <    for (it = interactions_[*atid][*atid].begin(); it != interactions_[*atid][*atid].end();
493 >    for (it = interactions_[*atid][*atid].begin();
494 >         it != interactions_[*atid][*atid].end();
495           ++it)
496        cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype, atype)));  
497      return cutoff;    
# Line 504 | Line 505 | namespace OpenMD {
505      set<NonBondedInteraction*>::iterator it;
506      RealType cutoff = 0.0;
507      
508 <    for (it = interactions_[atid][atid].begin(); it != interactions_[atid][atid].end(); ++it)
508 >    for (it = interactions_[atid][atid].begin();
509 >         it != interactions_[atid][atid].end(); ++it)
510        cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype, atype)));  
511      return cutoff;    
512    }

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