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Comparing branches/development/src/nonbonded/InteractionManager.cpp (file contents):
Revision 1504 by gezelter, Sat Oct 2 20:41:53 2010 UTC vs.
Revision 1583 by gezelter, Thu Jun 16 22:00:08 2011 UTC

# Line 42 | Line 42 | namespace OpenMD {
42   #include "nonbonded/InteractionManager.hpp"
43  
44   namespace OpenMD {
45 –
46 –  bool InteractionManager::initialized_ = false;
47 –  ForceField* InteractionManager::forceField_ = NULL;  
48 –  InteractionManager* InteractionManager::_instance = NULL;
49 –  map<int, AtomType*> InteractionManager::typeMap_;
50 –  map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > InteractionManager::interactions_;
51 –
52 –  InteractionManager* InteractionManager::Instance() {
53 –    if (!_instance) {
54 –      _instance = new InteractionManager();
55 –    }
56 –    return _instance;
57 –  }
45  
46 <  void InteractionManager::initialize() {
47 <    
46 >  InteractionManager::InteractionManager() {
47 >
48 >    initialized_ = false;
49 >        
50      lj_ = new LJ();
51      gb_ = new GB();
52      sticky_ = new Sticky();
53 +    morse_ = new Morse();
54      eam_ = new EAM();
55      sc_ = new SC();
66 –    morse_ = new Morse();
56      electrostatic_ = new Electrostatic();
57 +    maw_ = new MAW();
58 +  }
59  
60 +  void InteractionManager::initialize() {
61 +    
62 +    ForceField* forceField_ = info_->getForceField();
63 +    
64      lj_->setForceField(forceField_);
65      gb_->setForceField(forceField_);
66      sticky_->setForceField(forceField_);
# Line 73 | Line 68 | namespace OpenMD {
68      sc_->setForceField(forceField_);
69      morse_->setForceField(forceField_);
70      electrostatic_->setForceField(forceField_);
71 +    maw_->setForceField(forceField_);
72  
73      ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
74      ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
# Line 143 | Line 139 | namespace OpenMD {
139          // look for an explicitly-set non-bonded interaction type using the
140          // two atom types.
141          NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName());
142 +        
143 +        if (nbiType != NULL) {
144  
145 <        if (nbiType->isLennardJones()) {
146 <          // We found an explicit Lennard-Jones interaction.  
147 <          // override all other vdw entries for this pair of atom types:
148 <          set<NonBondedInteraction*>::iterator it;
149 <          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
150 <            InteractionFamily ifam = (*it)->getFamily();
151 <            if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
145 >          if (nbiType->isLennardJones()) {
146 >            // We found an explicit Lennard-Jones interaction.  
147 >            // override all other vdw entries for this pair of atom types:
148 >            set<NonBondedInteraction*>::iterator it;
149 >            for (it = interactions_[key].begin();
150 >                 it != interactions_[key].end(); ++it) {
151 >              InteractionFamily ifam = (*it)->getFamily();
152 >              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
153 >            }
154 >            interactions_[key].insert(lj_);
155 >            vdwExplicit = true;
156            }
157 <          interactions_[key].insert(lj_);
158 <          vdwExplicit = true;
159 <        }
160 <
161 <        if (nbiType->isMorse()) {
162 <          if (vdwExplicit) {
163 <            sprintf( painCave.errMsg,
164 <                     "InteractionManager::initialize found more than one explicit\n"
165 <                     "\tvan der Waals interaction for atom types %s - %s\n",
166 <                     atype1->getName().c_str(), atype2->getName().c_str());
167 <            painCave.severity = OPENMD_ERROR;
168 <            painCave.isFatal = 1;
169 <            simError();
157 >          
158 >          if (nbiType->isMorse()) {
159 >            if (vdwExplicit) {
160 >              sprintf( painCave.errMsg,
161 >                       "InteractionManager::initialize found more than one "
162 >                       "explicit \n"
163 >                       "\tvan der Waals interaction for atom types %s - %s\n",
164 >                       atype1->getName().c_str(), atype2->getName().c_str());
165 >              painCave.severity = OPENMD_ERROR;
166 >              painCave.isFatal = 1;
167 >              simError();
168 >            }
169 >            // We found an explicit Morse interaction.  
170 >            // override all other vdw entries for this pair of atom types:
171 >            set<NonBondedInteraction*>::iterator it;
172 >            for (it = interactions_[key].begin();
173 >                 it != interactions_[key].end(); ++it) {
174 >              InteractionFamily ifam = (*it)->getFamily();
175 >              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
176 >            }
177 >            interactions_[key].insert(morse_);
178 >            vdwExplicit = true;
179            }
180 <          // We found an explicit Morse interaction.  
181 <          // override all other vdw entries for this pair of atom types:
182 <          set<NonBondedInteraction*>::iterator it;
183 <          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
184 <            InteractionFamily ifam = (*it)->getFamily();
185 <            if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
180 >          
181 >          if (nbiType->isEAM()) {
182 >            // We found an explicit EAM interaction.  
183 >            // override all other metallic entries for this pair of atom types:
184 >            set<NonBondedInteraction*>::iterator it;
185 >            for (it = interactions_[key].begin();
186 >                 it != interactions_[key].end(); ++it) {
187 >              InteractionFamily ifam = (*it)->getFamily();
188 >              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
189 >            }
190 >            interactions_[key].insert(eam_);
191 >            metExplicit = true;
192            }
193 <          interactions_[key].insert(morse_);
194 <          vdwExplicit = true;
195 <        }
196 <
197 <        if (nbiType->isEAM()) {
198 <          // We found an explicit EAM interaction.  
199 <          // override all other metallic entries for this pair of atom types:
200 <          set<NonBondedInteraction*>::iterator it;
201 <          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
202 <            InteractionFamily ifam = (*it)->getFamily();
203 <            if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
193 >          
194 >          if (nbiType->isSC()) {
195 >            if (metExplicit) {
196 >              sprintf( painCave.errMsg,
197 >                       "InteractionManager::initialize found more than one "
198 >                       "explicit\n"
199 >                       "\tmetallic interaction for atom types %s - %s\n",
200 >                       atype1->getName().c_str(), atype2->getName().c_str());
201 >              painCave.severity = OPENMD_ERROR;
202 >              painCave.isFatal = 1;
203 >              simError();
204 >            }
205 >            // We found an explicit Sutton-Chen interaction.  
206 >            // override all other metallic entries for this pair of atom types:
207 >            set<NonBondedInteraction*>::iterator it;
208 >            for (it = interactions_[key].begin();
209 >                 it != interactions_[key].end(); ++it) {
210 >              InteractionFamily ifam = (*it)->getFamily();
211 >              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
212 >            }
213 >            interactions_[key].insert(sc_);
214 >            metExplicit = true;
215            }
216 <          interactions_[key].insert(eam_);
217 <          metExplicit = true;
216 >          
217 >          if (nbiType->isMAW()) {
218 >            if (vdwExplicit) {
219 >              sprintf( painCave.errMsg,
220 >                       "InteractionManager::initialize found more than one "
221 >                       "explicit\n"
222 >                       "\tvan der Waals interaction for atom types %s - %s\n",
223 >                       atype1->getName().c_str(), atype2->getName().c_str());
224 >              painCave.severity = OPENMD_ERROR;
225 >              painCave.isFatal = 1;
226 >              simError();
227 >            }
228 >            // We found an explicit MAW interaction.  
229 >            // override all other vdw entries for this pair of atom types:
230 >            set<NonBondedInteraction*>::iterator it;
231 >            for (it = interactions_[key].begin();
232 >                 it != interactions_[key].end(); ++it) {
233 >              InteractionFamily ifam = (*it)->getFamily();
234 >              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
235 >            }
236 >            interactions_[key].insert(maw_);
237 >            vdwExplicit = true;
238 >          }        
239          }
191 –
192 –        if (nbiType->isSC()) {
193 –          if (metExplicit) {
194 –            sprintf( painCave.errMsg,
195 –                     "InteractionManager::initialize found more than one explicit\n"
196 –                     "\tmetallic interaction for atom types %s - %s\n",
197 –                     atype1->getName().c_str(), atype2->getName().c_str());
198 –            painCave.severity = OPENMD_ERROR;
199 –            painCave.isFatal = 1;
200 –            simError();
201 –          }
202 –          // We found an explicit Sutton-Chen interaction.  
203 –          // override all other metallic entries for this pair of atom types:
204 –          set<NonBondedInteraction*>::iterator it;
205 –          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
206 –            InteractionFamily ifam = (*it)->getFamily();
207 –            if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
208 –          }
209 –          interactions_[key].insert(sc_);
210 –          metExplicit = true;
211 –        }
240        }
241      }
242      
243 <    // make sure every pair of atom types has a non-bonded interaction:
244 <    for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
245 <         atype1 = atomTypes->nextType(i1)) {
246 <      for (atype2 = atomTypes->beginType(i2); atype2 != NULL;
247 <           atype2 = atomTypes->nextType(i2)) {
243 >    
244 >    // Make sure every pair of atom types in this simulation has a
245 >    // non-bonded interaction.  If not, just inform the user.
246 >
247 >    set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
248 >    set<AtomType*>::iterator it, jt;
249 >
250 >    for (it = simTypes.begin(); it != simTypes.end(); ++it) {
251 >      atype1 = (*it);
252 >      for (jt = it; jt != simTypes.end(); ++jt) {
253 >        atype2 = (*jt);
254          key = make_pair(atype1, atype2);
255          
256          if (interactions_[key].size() == 0) {
257            sprintf( painCave.errMsg,
258 <                   "InteractionManager unable to find an appropriate non-bonded\n"
259 <                   "\tinteraction for atom types %s - %s\n",
258 >                   "InteractionManager could not find a matching non-bonded\n"
259 >                   "\tinteraction for atom types %s - %s\n"
260 >                   "\tProceeding without this interaction.\n",
261                     atype1->getName().c_str(), atype2->getName().c_str());
262            painCave.severity = OPENMD_INFO;
263 <          painCave.isFatal = 1;
263 >          painCave.isFatal = 0;
264            simError();
265          }
266        }
267      }
268 <  }
268 >
269 >    initialized_ = true;
270 >  }
271    
272 <  void InteractionManager::do_prepair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i){
272 >  void InteractionManager::doPrePair(InteractionData idat){
273      
274      if (!initialized_) initialize();
275 <          
239 <    DensityData ddat;
240 <
241 <    ddat.atype1 = typeMap_[*atid1];
242 <    ddat.atype2 = typeMap_[*atid2];
243 <    ddat.rij = *rij;
244 <    ddat.rho_i_at_j = *rho_i_at_j;
245 <    ddat.rho_j_at_i = *rho_j_at_i;
246 <
247 <    pair<AtomType*, AtomType*> key = make_pair(ddat.atype1, ddat.atype2);
275 >        
276      set<NonBondedInteraction*>::iterator it;
277  
278 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
278 >    for (it = interactions_[ idat.atypes ].begin();
279 >         it != interactions_[ idat.atypes ].end(); ++it){
280        if ((*it)->getFamily() == METALLIC_FAMILY) {
281 <        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(ddat);
281 >        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(idat);
282        }
283      }
284      
285      return;    
286    }
287    
288 <  void InteractionManager::do_preforce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho){
288 >  void InteractionManager::doPreForce(SelfData sdat){
289  
290      if (!initialized_) initialize();
291 <          
292 <    FunctionalData fdat;
264 <
265 <    fdat.atype = typeMap_[*atid];
266 <    fdat.rho = *rho;
267 <    fdat.frho = *frho;
268 <    fdat.dfrhodrho = *dfrhodrho;
269 <
270 <    pair<AtomType*, AtomType*> key = make_pair(fdat.atype, fdat.atype);
291 >    
292 >    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
293      set<NonBondedInteraction*>::iterator it;
294      
295      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
296        if ((*it)->getFamily() == METALLIC_FAMILY) {
297 <        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(fdat);
297 >        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(sdat);
298        }
299      }
300      
301      return;    
302    }
303  
304 <  void InteractionManager::do_pair(int *atid1, int *atid2, RealType *d, RealType *r, RealType *r2, RealType *rcut, RealType *sw, RealType *vdwMult,RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *A1, RealType *A2, RealType *t1, RealType *t2, RealType *rho1, RealType *rho2, RealType *dfrho1, RealType *dfrho2, RealType *fshift1, RealType *fshift2){
304 >  void InteractionManager::doPair(InteractionData idat){
305      
306      if (!initialized_) initialize();
307 <    
286 <    InteractionData idat;
287 <    
288 <    idat.atype1 = typeMap_[*atid1];
289 <    idat.atype2 = typeMap_[*atid2];
290 <    idat.d = Vector3d(d);
291 <    idat.rij = *r;
292 <    idat.r2 = *r2;
293 <    idat.rcut = *rcut;
294 <    idat.sw = *sw;
295 <    idat.vdwMult = *vdwMult;
296 <    idat.electroMult = *electroMult;
297 <    idat.pot = *pot;
298 <    idat.vpair = *vpair;
299 <    idat.f1 = Vector3d(f1);
300 <    idat.eFrame1 = Mat3x3d(eFrame1);
301 <    idat.eFrame2 = Mat3x3d(eFrame2);
302 <    idat.A1 = RotMat3x3d(A1);
303 <    idat.A2 = RotMat3x3d(A2);
304 <    idat.t1 = Vector3d(t1);
305 <    idat.t2 = Vector3d(t2);
306 <    idat.rho1 = *rho1;
307 <    idat.rho2 = *rho2;
308 <    idat.dfrho1 = *dfrho1;
309 <    idat.dfrho2 = *dfrho2;
310 <    idat.fshift1 = *fshift1;
311 <    idat.fshift2 = *fshift2;
312 <
313 <    pair<AtomType*, AtomType*> key = make_pair(idat.atype1, idat.atype2);
307 >  
308      set<NonBondedInteraction*>::iterator it;
309  
310 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
310 >    for (it = interactions_[ idat.atypes ].begin();
311 >         it != interactions_[ idat.atypes ].end(); ++it)
312        (*it)->calcForce(idat);
313      
319 –    f1[0] = idat.f1.x();
320 –    f1[1] = idat.f1.y();
321 –    f1[2] = idat.f1.z();
322 –    
323 –    t1[0] = idat.t1.x();
324 –    t1[1] = idat.t1.y();
325 –    t1[2] = idat.t1.z();
326 –    
327 –    t2[0] = idat.t2.x();
328 –    t2[1] = idat.t2.y();
329 –    t2[2] = idat.t2.z();
330 –
314      return;    
315    }
316  
317 <  void InteractionManager::do_skip_correction(int *atid1, int *atid2, RealType *d, RealType *r, RealType *skippedCharge1, RealType *skippedCharge2, RealType *sw, RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *t1, RealType *t2){
317 >  void InteractionManager::doSkipCorrection(InteractionData idat){
318  
319 <    if (!initialized_) initialize();
319 >    if (!initialized_) initialize();  
320      
338 –    SkipCorrectionData skdat;
339 –    
340 –    skdat.atype1 = typeMap_[*atid1];
341 –    skdat.atype2 = typeMap_[*atid2];
342 –    skdat.d = Vector3d(d);
343 –    skdat.rij = *r;
344 –    skdat.skippedCharge1 = *skippedCharge1;
345 –    skdat.skippedCharge2 = *skippedCharge2;
346 –    skdat.sw = *sw;
347 –    skdat.electroMult = *electroMult;
348 –    skdat.pot = *pot;
349 –    skdat.vpair = *vpair;
350 –    skdat.f1 = Vector3d(f1);
351 –    skdat.eFrame1 = Mat3x3d(eFrame1);
352 –    skdat.eFrame2 = Mat3x3d(eFrame2);
353 –    skdat.t1 = Vector3d(t1);
354 –    skdat.t2 = Vector3d(t2);
355 –
356 –    pair<AtomType*, AtomType*> key = make_pair(skdat.atype1, skdat.atype2);
321      set<NonBondedInteraction*>::iterator it;
322  
323 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
323 >    for (it = interactions_[ idat.atypes ].begin();
324 >         it != interactions_[ idat.atypes ].end(); ++it){
325        if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
326 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSkipCorrection(skdat);
326 >        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSkipCorrection(idat);
327        }
328      }
329      
365 –    f1[0] = skdat.f1.x();
366 –    f1[1] = skdat.f1.y();
367 –    f1[2] = skdat.f1.z();
368 –    
369 –    t1[0] = skdat.t1.x();
370 –    t1[1] = skdat.t1.y();
371 –    t1[2] = skdat.t1.z();
372 –    
373 –    t2[0] = skdat.t2.x();
374 –    t2[1] = skdat.t2.y();
375 –    t2[2] = skdat.t2.z();
376 –
330      return;    
331    }
332  
333 <  void InteractionManager::do_self_correction(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t){
333 >  void InteractionManager::doSelfCorrection(SelfData sdat){
334  
335      if (!initialized_) initialize();
336      
337 <    SelfCorrectionData scdat;
385 <    
386 <    scdat.atype = typeMap_[*atid];
387 <    scdat.eFrame = Mat3x3d(eFrame);
388 <    scdat.skippedCharge = *skippedCharge;
389 <    scdat.pot = *pot;
390 <    scdat.t = Vector3d(t);
391 <
392 <    pair<AtomType*, AtomType*> key = make_pair(scdat.atype, scdat.atype);
337 >    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
338      set<NonBondedInteraction*>::iterator it;
339  
340      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
341        if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
342 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(scdat);
342 >        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(sdat);
343        }
344      }
345 <        
401 <    t[0] = scdat.t.x();
402 <    t[1] = scdat.t.y();
403 <    t[2] = scdat.t.z();
404 <
345 >      
346      return;    
347    }
348  
349 < } //end namespace OpenMD
350 <
410 < extern "C" {
411 <  
412 < #define fortranDoPrePair FC_FUNC(do_prepair, DO_PREPAIR)
413 < #define fortranDoPreForce FC_FUNC(do_preforce, DO_PREFORCE)
414 < #define fortranDoPair FC_FUNC(do_pair, DO_PAIR)
415 < #define fortranDoSkipCorrection FC_FUNC(do_skip_correction, DO_SKIP_CORRECTION)
416 < #define fortranDoSelfCorrection FC_FUNC(do_self_correction, DO_SELF_CORRECTION)
417 < #define fortranGetCutoff FC_FUNC(get_cutoff, GET_CUTOFF)
418 <
419 <  void fortranDoPrePair(int *atid1, int *atid2, RealType *rij,
420 <                        RealType *rho_i_at_j, RealType *rho_j_at_i) {
421 <            
422 <    return OpenMD::InteractionManager::Instance()->do_prepair(atid1, atid2, rij,
423 <                                                              rho_i_at_j,  
424 <                                                              rho_j_at_i);
425 <  }
426 <  void fortranDoPreforce(int *atid, RealType *rho, RealType *frho,
427 <                         RealType *dfrhodrho) {  
349 >  RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
350 >    if (!initialized_) initialize();
351      
352 <    return OpenMD::InteractionManager::Instance()->do_preforce(atid, rho, frho,
430 <                                                               dfrhodrho);    
431 <  }
432 <  
433 <  void fortranDoPair(int *atid1, int *atid2, RealType *d, RealType *r,
434 <                     RealType *r2, RealType *rcut, RealType *sw,
435 <                     RealType *vdwMult, RealType *electroMult, RealType *pot,
436 <                     RealType *vpair, RealType *f1, RealType *eFrame1,
437 <                     RealType *eFrame2, RealType *A1, RealType *A2,
438 <                     RealType *t1, RealType *t2, RealType *rho1, RealType *rho2,
439 <                     RealType *dfrho1, RealType *dfrho2, RealType *fshift1,
440 <                     RealType *fshift2){
441 <    
442 <    return OpenMD::InteractionManager::Instance()->do_pair(atid1, atid2, d, r, r2, rcut,
443 <                                                           sw, vdwMult, electroMult, pot,
444 <                                                           vpair, f1, eFrame1, eFrame2,
445 <                                                           A1, A2, t1, t2, rho1, rho2,
446 <                                                           dfrho1, dfrho2, fshift1, fshift2);
447 <  }
352 >    AtomType* atype = typeMap_[*atid];
353  
354 <  void fortranDoSkipCorrection(int *atid1, int *atid2, RealType *d, RealType *r,
355 <                               RealType *skippedCharge1, RealType *skippedCharge2,
356 <                               RealType *sw, RealType *electroMult, RealType *pot,
452 <                               RealType *vpair, RealType *f1,
453 <                               RealType *eFrame1, RealType *eFrame2,
454 <                               RealType *t1, RealType *t2){
354 >    pair<AtomType*, AtomType*> key = make_pair(atype, atype);
355 >    set<NonBondedInteraction*>::iterator it;
356 >    RealType cutoff = 0.0;
357      
358 <    return OpenMD::InteractionManager::Instance()->do_skip_correction(atid1, atid2, d, r,
359 <                                                                      skippedCharge1,
360 <                                                                      skippedCharge2,
459 <                                                                      sw, electroMult, pot,
460 <                                                                      vpair, f1, eFrame1,
461 <                                                                      eFrame2, t1, t2);
358 >    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
359 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));  
360 >    return cutoff;    
361    }
362  
363 <  void fortranDoSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge,
364 <                               RealType *pot, RealType *t) {
363 >  RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) {
364 >    if (!initialized_) initialize();
365      
366 <    return OpenMD::InteractionManager::Instance()->do_self_correction(atid, eFrame,
367 <                                                                      skippedCharge,
368 <                                                                      pot, t);
366 >    pair<AtomType*, AtomType*> key = make_pair(atype, atype);
367 >    set<NonBondedInteraction*>::iterator it;
368 >    RealType cutoff = 0.0;
369 >    
370 >    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
371 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));  
372 >    return cutoff;    
373    }
374 <  RealType fortranGetCutoff() {
472 <    return OpenMD::InteractionManager::Instance()->getCutoff();
473 <  }
474 < }
374 > } //end namespace OpenMD

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