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root/OpenMD/trunk/src/nonbonded/InteractionManager.cpp
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branches/development/src/nonbonded/InteractionManager.cpp (file contents), Revision 1576 by gezelter, Wed Jun 8 16:05:07 2011 UTC vs.
trunk/src/nonbonded/InteractionManager.cpp (file contents), Revision 2005 by gezelter, Wed Jun 11 18:37:56 2014 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include "nonbonded/InteractionManager.hpp"
# Line 51 | Line 52 | namespace OpenMD {
52      gb_ = new GB();
53      sticky_ = new Sticky();
54      morse_ = new Morse();
55 +    repulsivePower_ = new RepulsivePower();
56      eam_ = new EAM();
57      sc_ = new SC();
58      electrostatic_ = new Electrostatic();
59      maw_ = new MAW();
60    }
61  
62 +  InteractionManager::~InteractionManager() {
63 +    delete lj_;
64 +    delete gb_;
65 +    delete sticky_;
66 +    delete morse_;
67 +    delete repulsivePower_;
68 +    delete eam_;
69 +    delete sc_;
70 +    delete electrostatic_;
71 +    delete maw_;
72 +  }
73 +
74    void InteractionManager::initialize() {
75 <    
75 >
76 >    if (initialized_) return;
77 >
78      ForceField* forceField_ = info_->getForceField();
79      
80      lj_->setForceField(forceField_);
# Line 67 | Line 83 | namespace OpenMD {
83      eam_->setForceField(forceField_);
84      sc_->setForceField(forceField_);
85      morse_->setForceField(forceField_);
86 +    electrostatic_->setSimInfo(info_);
87      electrostatic_->setForceField(forceField_);
88      maw_->setForceField(forceField_);
89 +    repulsivePower_->setForceField(forceField_);
90  
91      ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
92 +    int nTypes = atomTypes->size();
93 +    sHash_.resize(nTypes);
94 +    iHash_.resize(nTypes);
95 +    interactions_.resize(nTypes);
96      ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
97      AtomType* atype1;
98      AtomType* atype2;
99 <    pair<AtomType*, AtomType*> key;
100 <    pair<set<NonBondedInteraction*>::iterator, bool> ret;
101 <    
102 <    for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
103 <         atype1 = atomTypes->nextType(i1)) {
104 <      
105 <      // add it to the map:
106 <      AtomTypeProperties atp = atype1->getATP();    
107 <      
99 >    int atid1, atid2;
100 >
101 >    // We only need to worry about the types that are actually in the simulation:
102 >
103 >    set<AtomType*> atypes = info_->getSimulatedAtomTypes();
104 >
105 >    lj_->setSimulatedAtomTypes(atypes);
106 >    gb_->setSimulatedAtomTypes(atypes);
107 >    sticky_->setSimulatedAtomTypes(atypes);
108 >    eam_->setSimulatedAtomTypes(atypes);
109 >    sc_->setSimulatedAtomTypes(atypes);
110 >    morse_->setSimulatedAtomTypes(atypes);
111 >    electrostatic_->setSimInfo(info_);
112 >    electrostatic_->setSimulatedAtomTypes(atypes);
113 >    maw_->setSimulatedAtomTypes(atypes);
114 >    repulsivePower_->setSimulatedAtomTypes(atypes);
115 >
116 >    set<AtomType*>::iterator at;
117 >
118 >    for (at = atypes.begin(); at != atypes.end(); ++at) {
119 >          
120 >      atype1 = *at;
121 >      atid1 = atype1->getIdent();
122 >      iHash_[atid1].resize(nTypes);
123 >      interactions_[atid1].resize(nTypes);
124 >
125 >      // add it to the map:      
126        pair<map<int,AtomType*>::iterator,bool> ret;    
127 <      ret = typeMap_.insert( pair<int, AtomType*>(atp.ident, atype1) );
127 >      ret = typeMap_.insert( pair<int, AtomType*>(atid1, atype1) );
128        if (ret.second == false) {
129          sprintf( painCave.errMsg,
130                   "InteractionManager already had a previous entry with ident %d\n",
131 <                 atp.ident);
131 >                 atype1->getIdent());
132          painCave.severity = OPENMD_INFO;
133          painCave.isFatal = 0;
134          simError();                
135        }
136 +          
137 +      if (atype1->isLennardJones()) {
138 +        sHash_[atid1] |= LJ_INTERACTION;
139 +      }
140 +      if (atype1->isElectrostatic()) {
141 +        sHash_[atid1] |= ELECTROSTATIC_INTERACTION;
142 +      }
143 +      if (atype1->isSticky()) {
144 +        sHash_[atid1] |= STICKY_INTERACTION;
145 +      }
146 +      if (atype1->isStickyPower()) {
147 +        sHash_[atid1] |= STICKY_INTERACTION;
148 +      }
149 +      if (atype1->isEAM()) {      
150 +        sHash_[atid1] |= EAM_INTERACTION;
151 +      }
152 +      if (atype1->isSC()) {
153 +        sHash_[atid1] |= SC_INTERACTION;
154 +      }
155 +      if (atype1->isGayBerne()) {
156 +        sHash_[atid1] |= GB_INTERACTION;
157 +      }
158      }
97 –    
159      // Now, iterate over all known types and add to the interaction map:
160      
161      map<int, AtomType*>::iterator it1, it2;
162      for (it1 = typeMap_.begin(); it1 != typeMap_.end(); ++it1) {
163        atype1 = (*it1).second;
164 +      atid1 = atype1->getIdent();
165  
166        for( it2 = typeMap_.begin(); it2 != typeMap_.end(); ++it2) {        
167          atype2 = (*it2).second;
168 +        atid2 = atype2->getIdent();
169 +                              
170 +        iHash_[atid1][atid2] = 0;
171          
107 –        bool vdwExplicit = false;
108 –        bool metExplicit = false;
109 –        bool hbExplicit = false;
110 –                      
111 –        key = make_pair(atype1, atype2);
112 –        
172          if (atype1->isLennardJones() && atype2->isLennardJones()) {
173 <          interactions_[key].insert(lj_);
173 >          interactions_[atid1][atid2].insert(lj_);
174 >          iHash_[atid1][atid2] |= LJ_INTERACTION;
175          }
176          if (atype1->isElectrostatic() && atype2->isElectrostatic() ) {
177 <          interactions_[key].insert(electrostatic_);
177 >          interactions_[atid1][atid2].insert(electrostatic_);
178 >          iHash_[atid1][atid2] |= ELECTROSTATIC_INTERACTION;
179          }
180          if (atype1->isSticky() && atype2->isSticky() ) {
181 <          interactions_[key].insert(sticky_);
181 >          interactions_[atid1][atid2].insert(sticky_);
182 >          iHash_[atid1][atid2] |= STICKY_INTERACTION;
183          }
184          if (atype1->isStickyPower() && atype2->isStickyPower() ) {
185 <          interactions_[key].insert(sticky_);
185 >          interactions_[atid1][atid2].insert(sticky_);
186 >          iHash_[atid1][atid2] |= STICKY_INTERACTION;
187          }
188          if (atype1->isEAM() && atype2->isEAM() ) {
189 <          interactions_[key].insert(eam_);
189 >          interactions_[atid1][atid2].insert(eam_);
190 >          iHash_[atid1][atid2] |= EAM_INTERACTION;
191          }
192          if (atype1->isSC() && atype2->isSC() ) {
193 <          interactions_[key].insert(sc_);
193 >          interactions_[atid1][atid2].insert(sc_);
194 >          iHash_[atid1][atid2] |= SC_INTERACTION;
195          }
196          if (atype1->isGayBerne() && atype2->isGayBerne() ) {
197 <          interactions_[key].insert(gb_);
197 >          interactions_[atid1][atid2].insert(gb_);
198 >          iHash_[atid1][atid2] |= GB_INTERACTION;
199          }
200          if ((atype1->isGayBerne() && atype2->isLennardJones())
201              || (atype1->isLennardJones() && atype2->isGayBerne())) {
202 <          interactions_[key].insert(gb_);
202 >          interactions_[atid1][atid2].insert(gb_);
203 >          iHash_[atid1][atid2] |= GB_INTERACTION;
204          }
205          
206          // look for an explicitly-set non-bonded interaction type using the
# Line 142 | Line 209 | namespace OpenMD {
209          
210          if (nbiType != NULL) {
211  
212 +          bool vdwExplicit = false;
213 +          bool metExplicit = false;
214 +          // bool hbExplicit = false;
215 +
216            if (nbiType->isLennardJones()) {
217              // We found an explicit Lennard-Jones interaction.  
218              // override all other vdw entries for this pair of atom types:
219              set<NonBondedInteraction*>::iterator it;
220 <            for (it = interactions_[key].begin();
221 <                 it != interactions_[key].end(); ++it) {
220 >            for (it = interactions_[atid1][atid2].begin();
221 >                 it != interactions_[atid1][atid2].end(); ++it) {
222                InteractionFamily ifam = (*it)->getFamily();
223 <              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
223 >              if (ifam == VANDERWAALS_FAMILY) {
224 >                interactions_[atid1][atid2].erase(*it);
225 >                iHash_[atid1][atid2] ^= (*it)->getHash();
226 >              }
227              }
228 <            interactions_[key].insert(lj_);
228 >            interactions_[atid1][atid2].insert(lj_);
229 >            iHash_[atid1][atid2] |= LJ_INTERACTION;
230              vdwExplicit = true;
231            }
232            
# Line 169 | Line 244 | namespace OpenMD {
244              // We found an explicit Morse interaction.  
245              // override all other vdw entries for this pair of atom types:
246              set<NonBondedInteraction*>::iterator it;
247 <            for (it = interactions_[key].begin();
248 <                 it != interactions_[key].end(); ++it) {
247 >            for (it = interactions_[atid1][atid2].begin();
248 >                 it != interactions_[atid1][atid2].end(); ++it) {
249                InteractionFamily ifam = (*it)->getFamily();
250 <              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
250 >              if (ifam == VANDERWAALS_FAMILY) {
251 >                interactions_[atid1][atid2].erase(*it);
252 >                iHash_[atid1][atid2] ^= (*it)->getHash();
253 >              }
254              }
255 <            interactions_[key].insert(morse_);
255 >            interactions_[atid1][atid2].insert(morse_);
256 >            iHash_[atid1][atid2] |= MORSE_INTERACTION;
257              vdwExplicit = true;
258            }
259 +
260 +          if (nbiType->isRepulsivePower()) {
261 +            if (vdwExplicit) {
262 +              sprintf( painCave.errMsg,
263 +                       "InteractionManager::initialize found more than one "
264 +                       "explicit \n"
265 +                       "\tvan der Waals interaction for atom types %s - %s\n",
266 +                       atype1->getName().c_str(), atype2->getName().c_str());
267 +              painCave.severity = OPENMD_ERROR;
268 +              painCave.isFatal = 1;
269 +              simError();
270 +            }
271 +            // We found an explicit RepulsivePower interaction.  
272 +            // override all other vdw entries for this pair of atom types:
273 +            set<NonBondedInteraction*>::iterator it;
274 +            for (it = interactions_[atid1][atid2].begin();
275 +                 it != interactions_[atid1][atid2].end(); ++it) {
276 +              InteractionFamily ifam = (*it)->getFamily();
277 +              if (ifam == VANDERWAALS_FAMILY) {
278 +                interactions_[atid1][atid2].erase(*it);
279 +                iHash_[atid1][atid2] ^= (*it)->getHash();
280 +              }
281 +            }
282 +            interactions_[atid1][atid2].insert(repulsivePower_);
283 +            iHash_[atid1][atid2] |= REPULSIVEPOWER_INTERACTION;
284 +            vdwExplicit = true;
285 +          }
286            
287 +          
288            if (nbiType->isEAM()) {
289              // We found an explicit EAM interaction.  
290              // override all other metallic entries for this pair of atom types:
291              set<NonBondedInteraction*>::iterator it;
292 <            for (it = interactions_[key].begin();
293 <                 it != interactions_[key].end(); ++it) {
292 >            for (it = interactions_[atid1][atid2].begin();
293 >                 it != interactions_[atid1][atid2].end(); ++it) {
294                InteractionFamily ifam = (*it)->getFamily();
295 <              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
295 >              if (ifam == METALLIC_FAMILY) {
296 >                interactions_[atid1][atid2].erase(*it);
297 >                iHash_[atid1][atid2] ^= (*it)->getHash();
298 >              }
299              }
300 <            interactions_[key].insert(eam_);
300 >            interactions_[atid1][atid2].insert(eam_);
301 >            iHash_[atid1][atid2] |= EAM_INTERACTION;
302              metExplicit = true;
303            }
304            
# Line 205 | Line 316 | namespace OpenMD {
316              // We found an explicit Sutton-Chen interaction.  
317              // override all other metallic entries for this pair of atom types:
318              set<NonBondedInteraction*>::iterator it;
319 <            for (it = interactions_[key].begin();
320 <                 it != interactions_[key].end(); ++it) {
319 >            for (it = interactions_[atid1][atid2].begin();
320 >                 it != interactions_[atid1][atid2].end(); ++it) {
321                InteractionFamily ifam = (*it)->getFamily();
322 <              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
322 >              if (ifam == METALLIC_FAMILY) {
323 >                interactions_[atid1][atid2].erase(*it);
324 >                iHash_[atid1][atid2] ^= (*it)->getHash();
325 >              }
326              }
327 <            interactions_[key].insert(sc_);
327 >            interactions_[atid1][atid2].insert(sc_);
328 >            iHash_[atid1][atid2] |= SC_INTERACTION;
329              metExplicit = true;
330            }
331            
# Line 228 | Line 343 | namespace OpenMD {
343              // We found an explicit MAW interaction.  
344              // override all other vdw entries for this pair of atom types:
345              set<NonBondedInteraction*>::iterator it;
346 <            for (it = interactions_[key].begin();
347 <                 it != interactions_[key].end(); ++it) {
346 >            for (it = interactions_[atid1][atid2].begin();
347 >                 it != interactions_[atid1][atid2].end(); ++it) {
348                InteractionFamily ifam = (*it)->getFamily();
349 <              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
349 >              if (ifam == VANDERWAALS_FAMILY) {
350 >                interactions_[atid1][atid2].erase(*it);
351 >                iHash_[atid1][atid2] ^= (*it)->getHash();
352 >              }
353              }
354 <            interactions_[key].insert(maw_);
354 >            interactions_[atid1][atid2].insert(maw_);
355 >            iHash_[atid1][atid2] |= MAW_INTERACTION;
356              vdwExplicit = true;
357            }        
358          }
# Line 241 | Line 360 | namespace OpenMD {
360      }
361      
362      
363 <    // make sure every pair of atom types in this simulation has a
364 <    // non-bonded interaction:
363 >    // Make sure every pair of atom types in this simulation has a
364 >    // non-bonded interaction.  If not, just inform the user.
365  
366      set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
367      set<AtomType*>::iterator it, jt;
368 +
369      for (it = simTypes.begin(); it != simTypes.end(); ++it) {
370        atype1 = (*it);
371 <      for (jt = simTypes.begin(); jt != simTypes.end(); ++jt) {
371 >      atid1 = atype1->getIdent();
372 >      for (jt = it; jt != simTypes.end(); ++jt) {
373          atype2 = (*jt);
374 <        key = make_pair(atype1, atype2);
374 >        atid2 = atype2->getIdent();
375          
376 <        if (interactions_[key].size() == 0) {
376 >        if (interactions_[atid1][atid2].size() == 0) {
377            sprintf( painCave.errMsg,
378 <                   "InteractionManager unable to find an appropriate non-bonded\n"
379 <                   "\tinteraction for atom types %s - %s\n",
378 >                   "InteractionManager could not find a matching non-bonded\n"
379 >                   "\tinteraction for atom types %s - %s\n"
380 >                   "\tProceeding without this interaction.\n",
381                     atype1->getName().c_str(), atype2->getName().c_str());
382            painCave.severity = OPENMD_INFO;
383 <          painCave.isFatal = 1;
383 >          painCave.isFatal = 0;
384            simError();
385          }
386        }
# Line 266 | Line 388 | namespace OpenMD {
388  
389      initialized_ = true;
390    }
391 <  
392 <  void InteractionManager::doPrePair(InteractionData idat){
391 >
392 >  void InteractionManager::setCutoffRadius(RealType rcut) {
393      
394 +    electrostatic_->setCutoffRadius(rcut);
395 +    eam_->setCutoffRadius(rcut);
396 +  }
397 +
398 +  void InteractionManager::doPrePair(InteractionData &idat){
399 +    
400      if (!initialized_) initialize();
401          
402 <    set<NonBondedInteraction*>::iterator it;
402 >    // excluded interaction, so just return
403 >    if (idat.excluded) return;
404  
405 <    for (it = interactions_[ idat.atypes ].begin();
406 <         it != interactions_[ idat.atypes ].end(); ++it){
407 <      if ((*it)->getFamily() == METALLIC_FAMILY) {
408 <        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(idat);
409 <      }
410 <    }
405 >    int& iHash = iHash_[idat.atid1][idat.atid2];
406 >
407 >    if ((iHash & EAM_INTERACTION) != 0) eam_->calcDensity(idat);
408 >    if ((iHash & SC_INTERACTION) != 0)  sc_->calcDensity(idat);
409 >
410 >    // set<NonBondedInteraction*>::iterator it;
411 >
412 >    // for (it = interactions_[ idat.atypes ].begin();
413 >    //      it != interactions_[ idat.atypes ].end(); ++it){
414 >    //   if ((*it)->getFamily() == METALLIC_FAMILY) {
415 >    //     dynamic_cast<MetallicInteraction*>(*it)->calcDensity(idat);
416 >    //   }
417 >    // }
418      
419      return;    
420    }
421    
422 <  void InteractionManager::doPreForce(SelfData sdat){
422 >  void InteractionManager::doPreForce(SelfData &sdat){
423  
424      if (!initialized_) initialize();
425      
426 <    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
427 <    set<NonBondedInteraction*>::iterator it;
426 >    int& sHash = sHash_[sdat.atid];
427 >
428 >    if ((sHash & EAM_INTERACTION) != 0) eam_->calcFunctional(sdat);
429 >    if ((sHash & SC_INTERACTION) != 0)  sc_->calcFunctional(sdat);
430 >
431 >    // set<NonBondedInteraction*>::iterator it;
432      
433 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
434 <      if ((*it)->getFamily() == METALLIC_FAMILY) {
435 <        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(sdat);
436 <      }
437 <    }
433 >    // for (it = interactions_[atid1][atid2].begin(); it != interactions_[atid1][atid2].end(); ++it){
434 >    //   if ((*it)->getFamily() == METALLIC_FAMILY) {
435 >    //     dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(sdat);
436 >    //   }
437 >    // }
438      
439      return;    
440    }
441  
442 <  void InteractionManager::doPair(InteractionData idat){
442 >  void InteractionManager::doPair(InteractionData &idat){
443      
444      if (!initialized_) initialize();
305 –  
306 –    set<NonBondedInteraction*>::iterator it;
445  
446 <    for (it = interactions_[ idat.atypes ].begin();
309 <         it != interactions_[ idat.atypes ].end(); ++it)
310 <      (*it)->calcForce(idat);
311 <    
312 <    return;    
313 <  }
446 >    int& iHash = iHash_[idat.atid1][idat.atid2];
447  
448 <  void InteractionManager::doSkipCorrection(InteractionData idat){
448 >    if ((iHash & ELECTROSTATIC_INTERACTION) != 0) electrostatic_->calcForce(idat);
449 >      
450 >    // electrostatics still has to worry about indirect
451 >    // contributions from excluded pairs of atoms, but nothing else does:
452  
453 <    if (!initialized_) initialize();  
318 <    
319 <    set<NonBondedInteraction*>::iterator it;
453 >    if (idat.excluded) return;
454  
455 <    for (it = interactions_[ idat.atypes ].begin();
456 <         it != interactions_[ idat.atypes ].end(); ++it){
457 <      if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
458 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSkipCorrection(idat);
459 <      }
460 <    }
455 >    if ((iHash & LJ_INTERACTION) != 0)             lj_->calcForce(idat);
456 >    if ((iHash & GB_INTERACTION) != 0)             gb_->calcForce(idat);
457 >    if ((iHash & STICKY_INTERACTION) != 0)         sticky_->calcForce(idat);
458 >    if ((iHash & MORSE_INTERACTION) != 0)          morse_->calcForce(idat);
459 >    if ((iHash & REPULSIVEPOWER_INTERACTION) != 0) repulsivePower_->calcForce(idat);
460 >    if ((iHash & EAM_INTERACTION) != 0)            eam_->calcForce(idat);
461 >    if ((iHash & SC_INTERACTION) != 0)             sc_->calcForce(idat);
462 >    if ((iHash & MAW_INTERACTION) != 0)            maw_->calcForce(idat);
463 >
464 >    // set<NonBondedInteraction*>::iterator it;
465 >
466 >    // for (it = interactions_[ idat.atypes ].begin();
467 >    //      it != interactions_[ idat.atypes ].end(); ++it) {
468 >
469 >    //   // electrostatics still has to worry about indirect
470 >    //   // contributions from excluded pairs of atoms:
471 >
472 >    //   if (!idat.excluded || (*it)->getFamily() == ELECTROSTATIC_FAMILY) {
473 >    //     (*it)->calcForce(idat);
474 >    //   }
475 >    // }
476      
477      return;    
478    }
479  
480 <  void InteractionManager::doSelfCorrection(SelfData sdat){
480 >  void InteractionManager::doSelfCorrection(SelfData &sdat){
481  
482      if (!initialized_) initialize();
483      
484 <    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
336 <    set<NonBondedInteraction*>::iterator it;
484 >    int& sHash = sHash_[sdat.atid];
485  
486 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
487 <      if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
488 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(sdat);
489 <      }
490 <    }
486 >    if ((sHash & ELECTROSTATIC_INTERACTION) != 0) electrostatic_->calcSelfCorrection(sdat);
487 >
488 >    // set<NonBondedInteraction*>::iterator it;
489 >
490 >    // for (it = interactions_[atid1][atid2].begin(); it != interactions_[atid1][atid2].end(); ++it){
491 >    //   if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
492 >    //     dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(sdat);
493 >    //   }
494 >    // }
495        
496      return;    
497    }
498  
499 +  void InteractionManager::doReciprocalSpaceSum(RealType &pot){
500 +    if (!initialized_) initialize();
501 +    electrostatic_->ReciprocalSpaceSum(pot);
502 +  }
503 +
504    RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
505      if (!initialized_) initialize();
506 <    
506 >
507      AtomType* atype = typeMap_[*atid];
508  
352 –    pair<AtomType*, AtomType*> key = make_pair(atype, atype);
509      set<NonBondedInteraction*>::iterator it;
510      RealType cutoff = 0.0;
511      
512 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
513 <      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));  
512 >    for (it = interactions_[*atid][*atid].begin();
513 >         it != interactions_[*atid][*atid].end();
514 >         ++it)
515 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype, atype)));  
516      return cutoff;    
517    }
518  
519    RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) {
520      if (!initialized_) initialize();
521      
522 <    pair<AtomType*, AtomType*> key = make_pair(atype, atype);
522 >    int atid = atype->getIdent();
523 >
524      set<NonBondedInteraction*>::iterator it;
525      RealType cutoff = 0.0;
526      
527 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
528 <      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));  
527 >    for (it = interactions_[atid][atid].begin();
528 >         it != interactions_[atid][atid].end(); ++it)
529 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(make_pair(atype, atype)));  
530      return cutoff;    
531    }
532   } //end namespace OpenMD

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