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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 1868 by gezelter, Tue Apr 30 15:56:54 2013 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"
44  
45   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 –  }
46  
47 <  void InteractionManager::initialize() {
48 <    
47 >  InteractionManager::InteractionManager() {
48 >
49 >    initialized_ = false;
50 >        
51      lj_ = new LJ();
52      gb_ = new GB();
53      sticky_ = new Sticky();
54 +    morse_ = new Morse();
55 +    repulsivePower_ = new RepulsivePower();
56      eam_ = new EAM();
57      sc_ = new SC();
66 –    morse_ = new Morse();
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 +
76 +    if (initialized_) return;
77 +
78 +    ForceField* forceField_ = info_->getForceField();
79 +    
80      lj_->setForceField(forceField_);
81      gb_->setForceField(forceField_);
82      sticky_->setForceField(forceField_);
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      ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
# Line 85 | Line 99 | namespace OpenMD {
99           atype1 = atomTypes->nextType(i1)) {
100        
101        // add it to the map:
88 –      AtomTypeProperties atp = atype1->getATP();    
102        
103        pair<map<int,AtomType*>::iterator,bool> ret;    
104 <      ret = typeMap_.insert( pair<int, AtomType*>(atp.ident, atype1) );
104 >      ret = typeMap_.insert( pair<int, AtomType*>(atype1->getIdent(), atype1) );
105        if (ret.second == false) {
106          sprintf( painCave.errMsg,
107                   "InteractionManager already had a previous entry with ident %d\n",
108 <                 atp.ident);
108 >                 atype1->getIdent());
109          painCave.severity = OPENMD_INFO;
110          painCave.isFatal = 0;
111          simError();                
# Line 110 | Line 123 | namespace OpenMD {
123          
124          bool vdwExplicit = false;
125          bool metExplicit = false;
126 <        bool hbExplicit = false;
126 >        // bool hbExplicit = false;
127                        
128          key = make_pair(atype1, atype2);
129          
# Line 143 | Line 156 | namespace OpenMD {
156          // look for an explicitly-set non-bonded interaction type using the
157          // two atom types.
158          NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName());
159 +        
160 +        if (nbiType != NULL) {
161  
162 <        if (nbiType->isLennardJones()) {
163 <          // We found an explicit Lennard-Jones interaction.  
164 <          // override all other vdw entries for this pair of atom types:
165 <          set<NonBondedInteraction*>::iterator it;
166 <          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
167 <            InteractionFamily ifam = (*it)->getFamily();
168 <            if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
162 >          if (nbiType->isLennardJones()) {
163 >            // We found an explicit Lennard-Jones interaction.  
164 >            // override all other vdw entries for this pair of atom types:
165 >            set<NonBondedInteraction*>::iterator it;
166 >            for (it = interactions_[key].begin();
167 >                 it != interactions_[key].end(); ++it) {
168 >              InteractionFamily ifam = (*it)->getFamily();
169 >              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
170 >            }
171 >            interactions_[key].insert(lj_);
172 >            vdwExplicit = true;
173            }
174 <          interactions_[key].insert(lj_);
175 <          vdwExplicit = true;
176 <        }
177 <
178 <        if (nbiType->isMorse()) {
179 <          if (vdwExplicit) {
180 <            sprintf( painCave.errMsg,
181 <                     "InteractionManager::initialize found more than one explicit\n"
182 <                     "\tvan der Waals interaction for atom types %s - %s\n",
183 <                     atype1->getName().c_str(), atype2->getName().c_str());
184 <            painCave.severity = OPENMD_ERROR;
185 <            painCave.isFatal = 1;
186 <            simError();
174 >          
175 >          if (nbiType->isMorse()) {
176 >            if (vdwExplicit) {
177 >              sprintf( painCave.errMsg,
178 >                       "InteractionManager::initialize found more than one "
179 >                       "explicit \n"
180 >                       "\tvan der Waals interaction for atom types %s - %s\n",
181 >                       atype1->getName().c_str(), atype2->getName().c_str());
182 >              painCave.severity = OPENMD_ERROR;
183 >              painCave.isFatal = 1;
184 >              simError();
185 >            }
186 >            // We found an explicit Morse interaction.  
187 >            // override all other vdw entries for this pair of atom types:
188 >            set<NonBondedInteraction*>::iterator it;
189 >            for (it = interactions_[key].begin();
190 >                 it != interactions_[key].end(); ++it) {
191 >              InteractionFamily ifam = (*it)->getFamily();
192 >              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
193 >            }
194 >            interactions_[key].insert(morse_);
195 >            vdwExplicit = true;
196            }
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(); it != interactions_[key].end(); ++it) {
173 –            InteractionFamily ifam = (*it)->getFamily();
174 –            if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
175 –          }
176 –          interactions_[key].insert(morse_);
177 –          vdwExplicit = true;
178 –        }
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);
198 >          if (nbiType->isRepulsivePower()) {
199 >            if (vdwExplicit) {
200 >              sprintf( painCave.errMsg,
201 >                       "InteractionManager::initialize found more than one "
202 >                       "explicit \n"
203 >                       "\tvan der Waals interaction for atom types %s - %s\n",
204 >                       atype1->getName().c_str(), atype2->getName().c_str());
205 >              painCave.severity = OPENMD_ERROR;
206 >              painCave.isFatal = 1;
207 >              simError();
208 >            }
209 >            // We found an explicit RepulsivePower interaction.  
210 >            // override all other vdw entries for this pair of atom types:
211 >            set<NonBondedInteraction*>::iterator it;
212 >            for (it = interactions_[key].begin();
213 >                 it != interactions_[key].end(); ++it) {
214 >              InteractionFamily ifam = (*it)->getFamily();
215 >              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
216 >            }
217 >            interactions_[key].insert(repulsivePower_);
218 >            vdwExplicit = true;
219            }
220 <          interactions_[key].insert(eam_);
221 <          metExplicit = true;
222 <        }
223 <
224 <        if (nbiType->isSC()) {
225 <          if (metExplicit) {
226 <            sprintf( painCave.errMsg,
227 <                     "InteractionManager::initialize found more than one explicit\n"
228 <                     "\tmetallic interaction for atom types %s - %s\n",
229 <                     atype1->getName().c_str(), atype2->getName().c_str());
230 <            painCave.severity = OPENMD_ERROR;
231 <            painCave.isFatal = 1;
232 <            simError();
220 >          
221 >          
222 >          if (nbiType->isEAM()) {
223 >            // We found an explicit EAM interaction.  
224 >            // override all other metallic entries for this pair of atom types:
225 >            set<NonBondedInteraction*>::iterator it;
226 >            for (it = interactions_[key].begin();
227 >                 it != interactions_[key].end(); ++it) {
228 >              InteractionFamily ifam = (*it)->getFamily();
229 >              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
230 >            }
231 >            interactions_[key].insert(eam_);
232 >            metExplicit = true;
233            }
234 <          // We found an explicit Sutton-Chen interaction.  
235 <          // override all other metallic entries for this pair of atom types:
236 <          set<NonBondedInteraction*>::iterator it;
237 <          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
238 <            InteractionFamily ifam = (*it)->getFamily();
239 <            if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
234 >          
235 >          if (nbiType->isSC()) {
236 >            if (metExplicit) {
237 >              sprintf( painCave.errMsg,
238 >                       "InteractionManager::initialize found more than one "
239 >                       "explicit\n"
240 >                       "\tmetallic interaction for atom types %s - %s\n",
241 >                       atype1->getName().c_str(), atype2->getName().c_str());
242 >              painCave.severity = OPENMD_ERROR;
243 >              painCave.isFatal = 1;
244 >              simError();
245 >            }
246 >            // We found an explicit Sutton-Chen interaction.  
247 >            // override all other metallic entries for this pair of atom types:
248 >            set<NonBondedInteraction*>::iterator it;
249 >            for (it = interactions_[key].begin();
250 >                 it != interactions_[key].end(); ++it) {
251 >              InteractionFamily ifam = (*it)->getFamily();
252 >              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
253 >            }
254 >            interactions_[key].insert(sc_);
255 >            metExplicit = true;
256            }
257 <          interactions_[key].insert(sc_);
258 <          metExplicit = true;
257 >          
258 >          if (nbiType->isMAW()) {
259 >            if (vdwExplicit) {
260 >              sprintf( painCave.errMsg,
261 >                       "InteractionManager::initialize found more than one "
262 >                       "explicit\n"
263 >                       "\tvan der Waals interaction for atom types %s - %s\n",
264 >                       atype1->getName().c_str(), atype2->getName().c_str());
265 >              painCave.severity = OPENMD_ERROR;
266 >              painCave.isFatal = 1;
267 >              simError();
268 >            }
269 >            // We found an explicit MAW interaction.  
270 >            // override all other vdw entries for this pair of atom types:
271 >            set<NonBondedInteraction*>::iterator it;
272 >            for (it = interactions_[key].begin();
273 >                 it != interactions_[key].end(); ++it) {
274 >              InteractionFamily ifam = (*it)->getFamily();
275 >              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
276 >            }
277 >            interactions_[key].insert(maw_);
278 >            vdwExplicit = true;
279 >          }        
280          }
281        }
282      }
283      
284 <    // make sure every pair of atom types has a non-bonded interaction:
285 <    for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
286 <         atype1 = atomTypes->nextType(i1)) {
287 <      for (atype2 = atomTypes->beginType(i2); atype2 != NULL;
288 <           atype2 = atomTypes->nextType(i2)) {
284 >    
285 >    // Make sure every pair of atom types in this simulation has a
286 >    // non-bonded interaction.  If not, just inform the user.
287 >
288 >    set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
289 >    set<AtomType*>::iterator it, jt;
290 >
291 >    for (it = simTypes.begin(); it != simTypes.end(); ++it) {
292 >      atype1 = (*it);
293 >      for (jt = it; jt != simTypes.end(); ++jt) {
294 >        atype2 = (*jt);
295          key = make_pair(atype1, atype2);
296          
297          if (interactions_[key].size() == 0) {
298            sprintf( painCave.errMsg,
299 <                   "InteractionManager unable to find an appropriate non-bonded\n"
300 <                   "\tinteraction for atom types %s - %s\n",
299 >                   "InteractionManager could not find a matching non-bonded\n"
300 >                   "\tinteraction for atom types %s - %s\n"
301 >                   "\tProceeding without this interaction.\n",
302                     atype1->getName().c_str(), atype2->getName().c_str());
303            painCave.severity = OPENMD_INFO;
304 <          painCave.isFatal = 1;
304 >          painCave.isFatal = 0;
305            simError();
306          }
307        }
308      }
309 <  }
310 <  
311 <  void InteractionManager::do_prepair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i){
309 >
310 >    initialized_ = true;
311 >  }
312 >
313 >  void InteractionManager::setCutoffRadius(RealType rcut) {
314      
315 +    electrostatic_->setCutoffRadius(rcut);
316 +    eam_->setCutoffRadius(rcut);
317 +  }
318 +
319 +  void InteractionManager::doPrePair(InteractionData idat){
320 +    
321      if (!initialized_) initialize();
322 <          
323 <    DensityData ddat;
322 >        
323 >    // excluded interaction, so just return
324 >    if (idat.excluded) return;
325  
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);
326      set<NonBondedInteraction*>::iterator it;
327  
328 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
328 >    for (it = interactions_[ idat.atypes ].begin();
329 >         it != interactions_[ idat.atypes ].end(); ++it){
330        if ((*it)->getFamily() == METALLIC_FAMILY) {
331 <        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(ddat);
331 >        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(idat);
332        }
333      }
334      
335      return;    
336    }
337    
338 <  void InteractionManager::do_preforce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho){
338 >  void InteractionManager::doPreForce(SelfData sdat){
339  
340      if (!initialized_) initialize();
341 <          
342 <    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);
341 >    
342 >    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
343      set<NonBondedInteraction*>::iterator it;
344      
345      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
346        if ((*it)->getFamily() == METALLIC_FAMILY) {
347 <        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(fdat);
347 >        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(sdat);
348        }
349      }
350      
351      return;    
352    }
353  
354 <  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){
354 >  void InteractionManager::doPair(InteractionData idat){
355      
356      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;
357  
313 –    pair<AtomType*, AtomType*> key = make_pair(idat.atype1, idat.atype2);
358      set<NonBondedInteraction*>::iterator it;
359  
360 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
361 <      (*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();
360 >    for (it = interactions_[ idat.atypes ].begin();
361 >         it != interactions_[ idat.atypes ].end(); ++it) {
362  
363 <    return;    
364 <  }
363 >      // electrostatics still has to worry about indirect
364 >      // contributions from excluded pairs of atoms:
365  
366 <  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){
367 <
336 <    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);
357 <    set<NonBondedInteraction*>::iterator it;
358 <
359 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
360 <      if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
361 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSkipCorrection(skdat);
366 >      if (!idat.excluded || (*it)->getFamily() == ELECTROSTATIC_FAMILY) {
367 >        (*it)->calcForce(idat);
368        }
369      }
370      
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 –
371      return;    
372    }
373  
374 <  void InteractionManager::do_self_correction(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t){
374 >  void InteractionManager::doSelfCorrection(SelfData sdat){
375  
376      if (!initialized_) initialize();
377      
378 <    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);
378 >    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
379      set<NonBondedInteraction*>::iterator it;
380  
381      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
382        if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
383 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(scdat);
383 >        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(sdat);
384        }
385      }
386 <        
401 <    t[0] = scdat.t.x();
402 <    t[1] = scdat.t.y();
403 <    t[2] = scdat.t.z();
404 <
386 >      
387      return;    
388    }
389  
390 < } //end namespace OpenMD
390 >  RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
391 >    if (!initialized_) initialize();
392  
393 < 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)
393 >    AtomType* atype = typeMap_[*atid];
394  
395 <  void fortranDoPrePair(int *atid1, int *atid2, RealType *rij,
396 <                        RealType *rho_i_at_j, RealType *rho_j_at_i) {
397 <            
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) {  
395 >    pair<AtomType*, AtomType*> key = make_pair(atype, atype);
396 >    set<NonBondedInteraction*>::iterator it;
397 >    RealType cutoff = 0.0;
398      
399 <    return OpenMD::InteractionManager::Instance()->do_preforce(atid, rho, frho,
400 <                                                               dfrhodrho);    
399 >    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
400 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));  
401 >    return cutoff;    
402    }
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 –  }
403  
404 <  void fortranDoSkipCorrection(int *atid1, int *atid2, RealType *d, RealType *r,
405 <                               RealType *skippedCharge1, RealType *skippedCharge2,
451 <                               RealType *sw, RealType *electroMult, RealType *pot,
452 <                               RealType *vpair, RealType *f1,
453 <                               RealType *eFrame1, RealType *eFrame2,
454 <                               RealType *t1, RealType *t2){
404 >  RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) {
405 >    if (!initialized_) initialize();
406      
407 <    return OpenMD::InteractionManager::Instance()->do_skip_correction(atid1, atid2, d, r,
408 <                                                                      skippedCharge1,
409 <                                                                      skippedCharge2,
459 <                                                                      sw, electroMult, pot,
460 <                                                                      vpair, f1, eFrame1,
461 <                                                                      eFrame2, t1, t2);
462 <  }
463 <
464 <  void fortranDoSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge,
465 <                               RealType *pot, RealType *t) {
407 >    pair<AtomType*, AtomType*> key = make_pair(atype, atype);
408 >    set<NonBondedInteraction*>::iterator it;
409 >    RealType cutoff = 0.0;
410      
411 <    return OpenMD::InteractionManager::Instance()->do_self_correction(atid, eFrame,
412 <                                                                      skippedCharge,
413 <                                                                      pot, t);
411 >    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
412 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));  
413 >    return cutoff;    
414    }
415 <  RealType fortranGetCutoff() {
472 <    return OpenMD::InteractionManager::Instance()->getCutoff();
473 <  }
474 < }
415 > } //end namespace OpenMD

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