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root/OpenMD/branches/devel_omp/src/nonbonded/InteractionManager.cpp
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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.
branches/devel_omp/src/nonbonded/InteractionManager.cpp (file contents), Revision 1608 by mciznick, Tue Aug 9 01:58:56 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_);
67      eam_->setForceField(forceField_);
68      sc_->setForceField(forceField_);
69      morse_->setForceField(forceField_);
70 +    electrostatic_->setSimInfo(info_);
71      electrostatic_->setForceField(forceField_);
72 +    maw_->setForceField(forceField_);
73  
74      ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
75      ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
# Line 143 | Line 140 | namespace OpenMD {
140          // look for an explicitly-set non-bonded interaction type using the
141          // two atom types.
142          NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName());
143 +        
144 +        if (nbiType != NULL) {
145  
146 <        if (nbiType->isLennardJones()) {
147 <          // We found an explicit Lennard-Jones interaction.  
148 <          // override all other vdw entries for this pair of atom types:
149 <          set<NonBondedInteraction*>::iterator it;
150 <          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
151 <            InteractionFamily ifam = (*it)->getFamily();
152 <            if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
146 >          if (nbiType->isLennardJones()) {
147 >            // We found an explicit Lennard-Jones interaction.  
148 >            // override all other vdw entries for this pair of atom types:
149 >            set<NonBondedInteraction*>::iterator it;
150 >            for (it = interactions_[key].begin();
151 >                 it != interactions_[key].end(); ++it) {
152 >              InteractionFamily ifam = (*it)->getFamily();
153 >              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
154 >            }
155 >            interactions_[key].insert(lj_);
156 >            vdwExplicit = true;
157            }
158 <          interactions_[key].insert(lj_);
159 <          vdwExplicit = true;
160 <        }
161 <
162 <        if (nbiType->isMorse()) {
163 <          if (vdwExplicit) {
164 <            sprintf( painCave.errMsg,
165 <                     "InteractionManager::initialize found more than one explicit\n"
166 <                     "\tvan der Waals interaction for atom types %s - %s\n",
167 <                     atype1->getName().c_str(), atype2->getName().c_str());
168 <            painCave.severity = OPENMD_ERROR;
169 <            painCave.isFatal = 1;
170 <            simError();
158 >          
159 >          if (nbiType->isMorse()) {
160 >            if (vdwExplicit) {
161 >              sprintf( painCave.errMsg,
162 >                       "InteractionManager::initialize found more than one "
163 >                       "explicit \n"
164 >                       "\tvan der Waals interaction for atom types %s - %s\n",
165 >                       atype1->getName().c_str(), atype2->getName().c_str());
166 >              painCave.severity = OPENMD_ERROR;
167 >              painCave.isFatal = 1;
168 >              simError();
169 >            }
170 >            // We found an explicit Morse interaction.  
171 >            // override all other vdw entries for this pair of atom types:
172 >            set<NonBondedInteraction*>::iterator it;
173 >            for (it = interactions_[key].begin();
174 >                 it != interactions_[key].end(); ++it) {
175 >              InteractionFamily ifam = (*it)->getFamily();
176 >              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
177 >            }
178 >            interactions_[key].insert(morse_);
179 >            vdwExplicit = true;
180            }
181 <          // We found an explicit Morse interaction.  
182 <          // override all other vdw entries for this pair of atom types:
183 <          set<NonBondedInteraction*>::iterator it;
184 <          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
185 <            InteractionFamily ifam = (*it)->getFamily();
186 <            if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
181 >          
182 >          if (nbiType->isEAM()) {
183 >            // We found an explicit EAM interaction.  
184 >            // override all other metallic entries for this pair of atom types:
185 >            set<NonBondedInteraction*>::iterator it;
186 >            for (it = interactions_[key].begin();
187 >                 it != interactions_[key].end(); ++it) {
188 >              InteractionFamily ifam = (*it)->getFamily();
189 >              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
190 >            }
191 >            interactions_[key].insert(eam_);
192 >            metExplicit = true;
193            }
194 <          interactions_[key].insert(morse_);
195 <          vdwExplicit = true;
196 <        }
197 <
198 <        if (nbiType->isEAM()) {
199 <          // We found an explicit EAM interaction.  
200 <          // override all other metallic entries for this pair of atom types:
201 <          set<NonBondedInteraction*>::iterator it;
202 <          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
203 <            InteractionFamily ifam = (*it)->getFamily();
204 <            if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
205 <          }
206 <          interactions_[key].insert(eam_);
207 <          metExplicit = true;
208 <        }
209 <
210 <        if (nbiType->isSC()) {
211 <          if (metExplicit) {
212 <            sprintf( painCave.errMsg,
213 <                     "InteractionManager::initialize found more than one explicit\n"
214 <                     "\tmetallic interaction for atom types %s - %s\n",
215 <                     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);
194 >          
195 >          if (nbiType->isSC()) {
196 >            if (metExplicit) {
197 >              sprintf( painCave.errMsg,
198 >                       "InteractionManager::initialize found more than one "
199 >                       "explicit\n"
200 >                       "\tmetallic interaction for atom types %s - %s\n",
201 >                       atype1->getName().c_str(), atype2->getName().c_str());
202 >              painCave.severity = OPENMD_ERROR;
203 >              painCave.isFatal = 1;
204 >              simError();
205 >            }
206 >            // We found an explicit Sutton-Chen interaction.  
207 >            // override all other metallic entries for this pair of atom types:
208 >            set<NonBondedInteraction*>::iterator it;
209 >            for (it = interactions_[key].begin();
210 >                 it != interactions_[key].end(); ++it) {
211 >              InteractionFamily ifam = (*it)->getFamily();
212 >              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
213 >            }
214 >            interactions_[key].insert(sc_);
215 >            metExplicit = true;
216            }
217 <          interactions_[key].insert(sc_);
218 <          metExplicit = true;
217 >          
218 >          if (nbiType->isMAW()) {
219 >            if (vdwExplicit) {
220 >              sprintf( painCave.errMsg,
221 >                       "InteractionManager::initialize found more than one "
222 >                       "explicit\n"
223 >                       "\tvan der Waals interaction for atom types %s - %s\n",
224 >                       atype1->getName().c_str(), atype2->getName().c_str());
225 >              painCave.severity = OPENMD_ERROR;
226 >              painCave.isFatal = 1;
227 >              simError();
228 >            }
229 >            // We found an explicit MAW interaction.  
230 >            // override all other vdw entries for this pair of atom types:
231 >            set<NonBondedInteraction*>::iterator it;
232 >            for (it = interactions_[key].begin();
233 >                 it != interactions_[key].end(); ++it) {
234 >              InteractionFamily ifam = (*it)->getFamily();
235 >              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
236 >            }
237 >            interactions_[key].insert(maw_);
238 >            vdwExplicit = true;
239 >          }        
240          }
241        }
242      }
243      
244 <    // make sure every pair of atom types has a non-bonded interaction:
245 <    for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
246 <         atype1 = atomTypes->nextType(i1)) {
247 <      for (atype2 = atomTypes->beginType(i2); atype2 != NULL;
248 <           atype2 = atomTypes->nextType(i2)) {
244 >    
245 >    // Make sure every pair of atom types in this simulation has a
246 >    // non-bonded interaction.  If not, just inform the user.
247 >
248 >    set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
249 >    set<AtomType*>::iterator it, jt;
250 >
251 >    for (it = simTypes.begin(); it != simTypes.end(); ++it) {
252 >      atype1 = (*it);
253 >      for (jt = it; jt != simTypes.end(); ++jt) {
254 >        atype2 = (*jt);
255          key = make_pair(atype1, atype2);
256          
257          if (interactions_[key].size() == 0) {
258            sprintf( painCave.errMsg,
259 <                   "InteractionManager unable to find an appropriate non-bonded\n"
260 <                   "\tinteraction for atom types %s - %s\n",
259 >                   "InteractionManager could not find a matching non-bonded\n"
260 >                   "\tinteraction for atom types %s - %s\n"
261 >                   "\tProceeding without this interaction.\n",
262                     atype1->getName().c_str(), atype2->getName().c_str());
263            painCave.severity = OPENMD_INFO;
264 <          painCave.isFatal = 1;
264 >          painCave.isFatal = 0;
265            simError();
266          }
267        }
268      }
269 <  }
270 <  
271 <  void InteractionManager::do_prepair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i){
269 >
270 >    initialized_ = true;
271 >  }
272 >
273 >  void InteractionManager::setCutoffRadius(RealType rcut) {
274      
275 <    if (!initialized_) initialize();
276 <          
277 <    DensityData ddat;
275 >    electrostatic_->setCutoffRadius(rcut);
276 >    eam_->setCutoffRadius(rcut);
277 >  }
278  
279 <    ddat.atype1 = typeMap_[*atid1];
280 <    ddat.atype2 = typeMap_[*atid2];
281 <    ddat.rij = *rij;
282 <    ddat.rho_i_at_j = *rho_i_at_j;
283 <    ddat.rho_j_at_i = *rho_j_at_i;
279 >  void InteractionManager::setSwitchingRadius(RealType rswitch) {
280 >    electrostatic_->setSwitchingRadius(rswitch);
281 >  }
282 >  
283 >  void InteractionManager::doPrePair(InteractionData idat){
284 >        printf("%s\tERROR!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n", __FUNCTION__);
285 > /*    if (!initialized_) initialize();
286 >        
287 >    // excluded interaction, so just return
288 >    if (idat.excluded) return;
289  
247 –    pair<AtomType*, AtomType*> key = make_pair(ddat.atype1, ddat.atype2);
290      set<NonBondedInteraction*>::iterator it;
291  
292 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
292 >    for (it = interactions_[ idat.atypes ].begin();
293 >         it != interactions_[ idat.atypes ].end(); ++it){
294        if ((*it)->getFamily() == METALLIC_FAMILY) {
295 <        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(ddat);
295 >        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(idat);
296        }
297 <    }
297 >    }*/
298      
299      return;    
300    }
301    
302 <  void InteractionManager::do_preforce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho){
302 >  void InteractionManager::initializeOMP() {
303 >        if (!initialized_) initialize();
304 >  }
305  
306 <    if (!initialized_) initialize();
307 <          
308 <    FunctionalData fdat;
306 >  void InteractionManager::doPrePairOMP(InteractionDataPrv idatThread){
307 >        InteractionData idat;
308 >    // excluded interaction, so just return
309 >    if (idat.excluded) return;
310  
311 <    fdat.atype = typeMap_[*atid];
266 <    fdat.rho = *rho;
267 <    fdat.frho = *frho;
268 <    fdat.dfrhodrho = *dfrhodrho;
311 >    wrapData(idatThread, idat);
312  
313 <    pair<AtomType*, AtomType*> key = make_pair(fdat.atype, fdat.atype);
313 >    set<NonBondedInteraction*>::iterator it;
314 >
315 >    for (it = interactions_[ idat.atypes ].begin();
316 >         it != interactions_[ idat.atypes ].end(); ++it){
317 >      if ((*it)->getFamily() == METALLIC_FAMILY) {
318 >        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(idat);
319 >      }
320 >    }
321 >
322 >    return;
323 >  }
324 >
325 >  void InteractionManager::doPreForce(SelfData sdat){
326 >
327 >    if (!initialized_) initialize();
328 >    
329 >    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
330      set<NonBondedInteraction*>::iterator it;
331      
332      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
333        if ((*it)->getFamily() == METALLIC_FAMILY) {
334 <        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(fdat);
334 >        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(sdat);
335        }
336      }
337      
338      return;    
339    }
340  
341 <  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){
342 <    
343 <    if (!initialized_) initialize();
285 <    
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;
341 >  void InteractionManager::doPair(InteractionData idat){
342 >        printf("%s\tERROR!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n", __FUNCTION__);
343 >    /*if (!initialized_) initialize();
344  
313 –    pair<AtomType*, AtomType*> key = make_pair(idat.atype1, idat.atype2);
345      set<NonBondedInteraction*>::iterator it;
346  
347 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
348 <      (*it)->calcForce(idat);
318 <    
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();
347 >    for (it = interactions_[ idat.atypes ].begin();
348 >         it != interactions_[ idat.atypes ].end(); ++it) {
349  
350 +      // electrostatics still has to worry about indirect
351 +      // contributions from excluded pairs of atoms:
352 +
353 +      if (!idat.excluded || (*it)->getFamily() == ELECTROSTATIC_FAMILY) {
354 +        (*it)->calcForce(idat);
355 +      }
356 +    }*/
357 +    
358      return;    
359    }
360  
361 <  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){
361 >  void InteractionManager::wrapData(InteractionDataPrv &src, InteractionData &dst) {
362 >        dst.A1 = src.A1;
363 >        dst.A2 = src.A2;
364 >        dst.atypes = src.atypes;
365 >        dst.d = &src.d;
366 >        dst.dfrho1 = src.dfrho1;
367 >        dst.dfrho2 = src.dfrho2;
368 >        dst.eFrame1 = src.eFrame1;
369 >        dst.eFrame2 = src.eFrame2;
370 >        dst.electroMult = &src.electroMult;
371 >        dst.excluded = src.excluded;
372 >        dst.f1 = &src.f1;
373 >        dst.frho1 = src.frho1;
374 >        dst.frho2 = src.frho2;
375 >        dst.particlePot1 = src.particlePot1;
376 >        dst.particlePot2 = src.particlePot2;
377 >        dst.pot = &src.pot;
378 >        dst.r2 = &src.r2;
379 >        dst.rcut = &src.rcut;
380 >        dst.rho1 = src.rho1;
381 >        dst.rho2 = src.rho2;
382 >        dst.rij = &src.rij;
383 >        dst.shiftedForce = src.shiftedForce;
384 >        dst.shiftedPot = src.shiftedPot;
385 >        dst.skippedCharge1 = src.skippedCharge1;
386 >        dst.skippedCharge2 = src.skippedCharge2;
387 >        dst.sw = &src.sw;
388 >        dst.t1 = src.t1;
389 >        dst.t2 = src.t2;
390 >        dst.topoDist = src.topoDist;
391 >        dst.vdwMult = &src.vdwMult;
392 >        dst.vpair = &src.vpair;
393 >  }
394  
395 <    if (!initialized_) initialize();
337 <    
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);
395 >  void InteractionManager::doPairOMP(InteractionDataPrv &idatThread){
396      set<NonBondedInteraction*>::iterator it;
397 +    InteractionData idat;
398  
399 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
400 <      if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
401 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSkipCorrection(skdat);
399 >    wrapData(idatThread, idat);
400 >
401 >    for (it = interactions_[ idat.atypes ].begin();
402 >         it != interactions_[ idat.atypes ].end(); ++it) {
403 >
404 >      // electrostatics still has to worry about indirect
405 >      // contributions from excluded pairs of atoms:
406 >
407 >      if (!idat.excluded || (*it)->getFamily() == ELECTROSTATIC_FAMILY) {
408 >        (*it)->calcForce(idat);
409        }
410      }
364 –    
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();
411  
412 <    return;    
412 >    return;
413    }
414  
415 <  void InteractionManager::do_self_correction(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t){
415 >  void InteractionManager::doSelfCorrection(SelfData sdat){
416  
417      if (!initialized_) initialize();
418      
419 <    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);
419 >    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
420      set<NonBondedInteraction*>::iterator it;
421  
422      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
423        if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
424 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(scdat);
424 >        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(sdat);
425        }
426      }
427 <        
401 <    t[0] = scdat.t.x();
402 <    t[1] = scdat.t.y();
403 <    t[2] = scdat.t.z();
404 <
427 >      
428      return;    
429    }
430  
431 < } //end namespace OpenMD
432 <
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) {  
431 >  RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
432 >    if (!initialized_) initialize();
433      
434 <    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 <  }
434 >    AtomType* atype = typeMap_[*atid];
435  
436 <  void fortranDoSkipCorrection(int *atid1, int *atid2, RealType *d, RealType *r,
437 <                               RealType *skippedCharge1, RealType *skippedCharge2,
438 <                               RealType *sw, RealType *electroMult, RealType *pot,
452 <                               RealType *vpair, RealType *f1,
453 <                               RealType *eFrame1, RealType *eFrame2,
454 <                               RealType *t1, RealType *t2){
436 >    pair<AtomType*, AtomType*> key = make_pair(atype, atype);
437 >    set<NonBondedInteraction*>::iterator it;
438 >    RealType cutoff = 0.0;
439      
440 <    return OpenMD::InteractionManager::Instance()->do_skip_correction(atid1, atid2, d, r,
441 <                                                                      skippedCharge1,
442 <                                                                      skippedCharge2,
459 <                                                                      sw, electroMult, pot,
460 <                                                                      vpair, f1, eFrame1,
461 <                                                                      eFrame2, t1, t2);
440 >    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
441 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));  
442 >    return cutoff;    
443    }
444  
445 <  void fortranDoSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge,
446 <                               RealType *pot, RealType *t) {
445 >  RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) {
446 >    if (!initialized_) initialize();
447      
448 <    return OpenMD::InteractionManager::Instance()->do_self_correction(atid, eFrame,
449 <                                                                      skippedCharge,
450 <                                                                      pot, t);
448 >    pair<AtomType*, AtomType*> key = make_pair(atype, atype);
449 >    set<NonBondedInteraction*>::iterator it;
450 >    RealType cutoff = 0.0;
451 >    
452 >    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
453 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));  
454 >    return cutoff;    
455    }
456 <  RealType fortranGetCutoff() {
472 <    return OpenMD::InteractionManager::Instance()->getCutoff();
473 <  }
474 < }
456 > } //end namespace OpenMD

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