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root/OpenMD/trunk/src/nonbonded/InteractionManager.cpp
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Comparing trunk/src/nonbonded/InteractionManager.cpp (file contents):
Revision 1927 by gezelter, Wed Aug 14 20:19:19 2013 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 116 | Line 117 | namespace OpenMD {
117      set<AtomType*>::iterator at;
118  
119      for (at = atypes.begin(); at != atypes.end(); ++at) {
120 <    
120 <      //for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
121 <      //   atype1 = atomTypes->nextType(i1)) {
122 <      
120 >          
121        atype1 = *at;
122        atid1 = atype1->getIdent();
123        iHash_[atid1].resize(nTypes);
# Line 136 | Line 134 | namespace OpenMD {
134          painCave.isFatal = 0;
135          simError();                
136        }
137 <    }
138 <
139 <    if (atype1->isLennardJones()) {
140 <      sHash_[atid1] |= LJ_INTERACTION;
141 <    }
142 <    if (atype1->isElectrostatic()) {
143 <      sHash_[atid1] |= ELECTROSTATIC_INTERACTION;
144 <    }
145 <    if (atype1->isSticky()) {
146 <      sHash_[atid1] |= STICKY_INTERACTION;
147 <    }
148 <    if (atype1->isStickyPower()) {
149 <      sHash_[atid1] |= STICKY_INTERACTION;
150 <    }
151 <    if (atype1->isEAM()) {
152 <      sHash_[atid1] |= EAM_INTERACTION;
153 <    }
154 <    if (atype1->isSC()) {
155 <      sHash_[atid1] |= SC_INTERACTION;
156 <    }
157 <    if (atype1->isGayBerne()) {
158 <      sHash_[atid1] |= GB_INTERACTION;
137 >          
138 >      if (atype1->isLennardJones()) {
139 >        sHash_[atid1] |= LJ_INTERACTION;
140 >      }
141 >      if (atype1->isElectrostatic()) {
142 >        sHash_[atid1] |= ELECTROSTATIC_INTERACTION;
143 >      }
144 >      if (atype1->isSticky()) {
145 >        sHash_[atid1] |= STICKY_INTERACTION;
146 >      }
147 >      if (atype1->isStickyPower()) {
148 >        sHash_[atid1] |= STICKY_INTERACTION;
149 >      }
150 >      if (atype1->isEAM()) {      
151 >        sHash_[atid1] |= EAM_INTERACTION;
152 >      }
153 >      if (atype1->isSC()) {
154 >        sHash_[atid1] |= SC_INTERACTION;
155 >      }
156 >      if (atype1->isGayBerne()) {
157 >        sHash_[atid1] |= GB_INTERACTION;
158 >      }
159      }
162 –  
160      // Now, iterate over all known types and add to the interaction map:
161      
162      map<int, AtomType*>::iterator it1, it2;
# Line 178 | Line 175 | namespace OpenMD {
175            iHash_[atid1][atid2] |= LJ_INTERACTION;
176          }
177          if (atype1->isElectrostatic() && atype2->isElectrostatic() ) {
178 <          // Pairs of fluctuating density EAM atoms have their
179 <          // interactions handled via the EAM routines.  All other
183 <          // interactions with these atoms are handled via normal
184 <          // electrostatic channels:
185 <          if (!(atype1->isEAM() && atype2->isEAM())) {
186 <            interactions_[atid1][atid2].insert(electrostatic_);
187 <            iHash_[atid1][atid2] |= ELECTROSTATIC_INTERACTION;
188 <          }
178 >          interactions_[atid1][atid2].insert(electrostatic_);
179 >          iHash_[atid1][atid2] |= ELECTROSTATIC_INTERACTION;
180          }
181          if (atype1->isSticky() && atype2->isSticky() ) {
182            interactions_[atid1][atid2].insert(sticky_);
# Line 381 | Line 372 | namespace OpenMD {
372        atid1 = atype1->getIdent();
373        for (jt = it; jt != simTypes.end(); ++jt) {
374          atype2 = (*jt);
375 <        atid1 = atype1->getIdent();
375 >        atid2 = atype2->getIdent();
376          
377          if (interactions_[atid1][atid2].size() == 0) {
378            sprintf( painCave.errMsg,
# Line 435 | 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 522 | 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 536 | 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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