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Comparing branches/development/src/nonbonded/InteractionManager.cpp (file contents):
Revision 1532 by gezelter, Wed Dec 29 19:59:21 2010 UTC vs.
Revision 1586 by gezelter, Tue Jun 21 06:34:35 2011 UTC

# Line 42 | Line 42 | namespace OpenMD {
42   #include "nonbonded/InteractionManager.hpp"
43  
44   namespace OpenMD {
45 –
46 –  bool InteractionManager::initialized_ = false;
47 –  RealType InteractionManager::rCut_ = -1.0;
48 –  RealType InteractionManager::rSwitch_ = -1.0;
49 –  ForceField* InteractionManager::forceField_ = NULL;  
50 –  InteractionManager* InteractionManager::_instance = NULL;
51 –  map<int, AtomType*> InteractionManager::typeMap_;
52 –  map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > InteractionManager::interactions_;
45  
46 <  LJ* InteractionManager::lj_ = new LJ();
47 <  GB* InteractionManager::gb_ = new GB();
48 <  Sticky* InteractionManager::sticky_ = new Sticky();
49 <  Morse* InteractionManager::morse_ = new Morse();
50 <  EAM* InteractionManager::eam_ = new EAM();
51 <  SC* InteractionManager::sc_ = new SC();
52 <  Electrostatic* InteractionManager::electrostatic_ = new Electrostatic();
53 <  MAW* InteractionManager::maw_ = new MAW();
54 <  SwitchingFunction* InteractionManager::switcher_ = new SwitchingFunction();
55 <
56 <  InteractionManager* InteractionManager::Instance() {
57 <    if (!_instance) {
66 <      _instance = new InteractionManager();
67 <    }
68 <    return _instance;
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();
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  
82 –    ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
83 –    // Force fields can set options on how to scale van der Waals and electrostatic
84 –    // interactions for atoms connected via bonds, bends and torsions
85 –    // in this case the topological distance between atoms is:
86 –    // 0 = the atom itself
87 –    // 1 = bonded together
88 –    // 2 = connected via a bend
89 –    // 3 = connected via a torsion
90 –
91 –    vdwScale_[0] = 0.0;
92 –    vdwScale_[1] = fopts.getvdw12scale();
93 –    vdwScale_[2] = fopts.getvdw13scale();
94 –    vdwScale_[3] = fopts.getvdw14scale();
95 –
96 –    electrostaticScale_[0] = 0.0;
97 –    electrostaticScale_[1] = fopts.getelectrostatic12scale();
98 –    electrostaticScale_[2] = fopts.getelectrostatic13scale();
99 –    electrostaticScale_[3] = fopts.getelectrostatic14scale();
100 –
74      ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
75      ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
76      AtomType* atype1;
# Line 167 | 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);
187 <          }
188 <          interactions_[key].insert(morse_);
189 <          vdwExplicit = true;
190 <        }
191 <
192 <        if (nbiType->isEAM()) {
205 <          // We found an explicit EAM interaction.  
206 <          // override all other metallic entries for this pair of atom types:
207 <          set<NonBondedInteraction*>::iterator it;
208 <          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
209 <            InteractionFamily ifam = (*it)->getFamily();
210 <            if (ifam == METALLIC_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(eam_);
195 <          metExplicit = true;
196 <        }
197 <
198 <        if (nbiType->isSC()) {
199 <          if (metExplicit) {
200 <            sprintf( painCave.errMsg,
201 <                     "InteractionManager::initialize found more than one explicit\n"
202 <                     "\tmetallic interaction for atom types %s - %s\n",
203 <                     atype1->getName().c_str(), atype2->getName().c_str());
204 <            painCave.severity = OPENMD_ERROR;
205 <            painCave.isFatal = 1;
206 <            simError();
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 <          // We found an explicit Sutton-Chen interaction.  
218 <          // override all other metallic entries for this pair of atom types:
219 <          set<NonBondedInteraction*>::iterator it;
220 <          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
221 <            InteractionFamily ifam = (*it)->getFamily();
222 <            if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
223 <          }
224 <          interactions_[key].insert(sc_);
225 <          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          }
236 –
237 –        if (nbiType->isMAW()) {
238 –          if (vdwExplicit) {
239 –            sprintf( painCave.errMsg,
240 –                     "InteractionManager::initialize found more than one explicit\n"
241 –                     "\tvan der Waals interaction for atom types %s - %s\n",
242 –                     atype1->getName().c_str(), atype2->getName().c_str());
243 –            painCave.severity = OPENMD_ERROR;
244 –            painCave.isFatal = 1;
245 –            simError();
246 –          }
247 –          // We found an explicit MAW interaction.  
248 –          // override all other vdw entries for this pair of atom types:
249 –          set<NonBondedInteraction*>::iterator it;
250 –          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
251 –            InteractionFamily ifam = (*it)->getFamily();
252 –            if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
253 –          }
254 –          interactions_[key].insert(maw_);
255 –          vdwExplicit = true;
256 –        }        
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 <  }
269 >
270 >    initialized_ = true;
271 >  }
272 >
273 >  void InteractionManager::setCutoffRadius(RealType rcut) {
274 >    electrostatic_->setCutoffRadius(rcut);
275 >    eam_->setCutoffRadius(rcut);
276 >  }
277 >
278 >  void InteractionManager::setSwitchingRadius(RealType rswitch) {
279 >    electrostatic_->setSwitchingRadius(rswitch);
280 >  }
281    
282 <  void InteractionManager::doPrePair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i){
282 >  void InteractionManager::doPrePair(InteractionData idat){
283      
284      if (!initialized_) initialize();
285 <          
284 <    DensityData ddat;
285 <
286 <    ddat.atype1 = typeMap_[*atid1];
287 <    ddat.atype2 = typeMap_[*atid2];
288 <    ddat.rij = *rij;
289 <    ddat.rho_i_at_j = *rho_i_at_j;
290 <    ddat.rho_j_at_i = *rho_j_at_i;
291 <
292 <    pair<AtomType*, AtomType*> key = make_pair(ddat.atype1, ddat.atype2);
285 >        
286      set<NonBondedInteraction*>::iterator it;
287  
288 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
288 >    for (it = interactions_[ idat.atypes ].begin();
289 >         it != interactions_[ idat.atypes ].end(); ++it){
290        if ((*it)->getFamily() == METALLIC_FAMILY) {
291 <        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(ddat);
291 >        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(idat);
292        }
293      }
294      
295      return;    
296    }
297    
298 <  void InteractionManager::doPreForce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho){
298 >  void InteractionManager::doPreForce(SelfData sdat){
299  
300      if (!initialized_) initialize();
301 <          
302 <    FunctionalData fdat;
309 <
310 <    fdat.atype = typeMap_[*atid];
311 <    fdat.rho = *rho;
312 <    fdat.frho = *frho;
313 <    fdat.dfrhodrho = *dfrhodrho;
314 <
315 <    pair<AtomType*, AtomType*> key = make_pair(fdat.atype, fdat.atype);
301 >    
302 >    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
303      set<NonBondedInteraction*>::iterator it;
304      
305      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
306        if ((*it)->getFamily() == METALLIC_FAMILY) {
307 <        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(fdat);
307 >        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(sdat);
308        }
309      }
310      
311      return;    
312    }
313  
314 <  void InteractionManager::doPair(int *atid1, int *atid2, RealType *d, RealType *r, RealType *r2, RealType *rcut, RealType *sw, int *topoDist, 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){
314 >  void InteractionManager::doPair(InteractionData idat){
315      
316      if (!initialized_) initialize();
317 <    
331 <    InteractionData idat;
332 <    
333 <    idat.atype1 = typeMap_[*atid1];
334 <    idat.atype2 = typeMap_[*atid2];
335 <    idat.d = Vector3d(d);
336 <    idat.rij = *r;
337 <    idat.r2 = *r2;
338 <    idat.rcut = *rcut;
339 <    idat.sw = *sw;
340 <    idat.vdwMult = vdwScale_[*topoDist];
341 <    idat.electroMult = electrostaticScale_[*topoDist];
342 <    idat.pot = *pot;
343 <    idat.vpair = *vpair;
344 <    idat.f1 = Vector3d(f1);
345 <    idat.eFrame1 = Mat3x3d(eFrame1);
346 <    idat.eFrame2 = Mat3x3d(eFrame2);
347 <    idat.A1 = RotMat3x3d(A1);
348 <    idat.A2 = RotMat3x3d(A2);
349 <    idat.t1 = Vector3d(t1);
350 <    idat.t2 = Vector3d(t2);
351 <    idat.rho1 = *rho1;
352 <    idat.rho2 = *rho2;
353 <    idat.dfrho1 = *dfrho1;
354 <    idat.dfrho2 = *dfrho2;
355 <    idat.fshift1 = *fshift1;
356 <    idat.fshift2 = *fshift2;
357 <
358 <    pair<AtomType*, AtomType*> key = make_pair(idat.atype1, idat.atype2);
317 >  
318      set<NonBondedInteraction*>::iterator it;
319  
320 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
320 >    for (it = interactions_[ idat.atypes ].begin();
321 >         it != interactions_[ idat.atypes ].end(); ++it)
322        (*it)->calcForce(idat);
323      
364 –    f1[0] = idat.f1.x();
365 –    f1[1] = idat.f1.y();
366 –    f1[2] = idat.f1.z();
367 –    
368 –    t1[0] = idat.t1.x();
369 –    t1[1] = idat.t1.y();
370 –    t1[2] = idat.t1.z();
371 –    
372 –    t2[0] = idat.t2.x();
373 –    t2[1] = idat.t2.y();
374 –    t2[2] = idat.t2.z();
375 –
324      return;    
325    }
326  
327 <  void InteractionManager::doSkipCorrection(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){
327 >  void InteractionManager::doSkipCorrection(InteractionData idat){
328  
329 <    if (!initialized_) initialize();
382 <    
383 <    SkipCorrectionData skdat;
384 <    
385 <    skdat.atype1 = typeMap_[*atid1];
386 <    skdat.atype2 = typeMap_[*atid2];
387 <    skdat.d = Vector3d(d);
388 <    skdat.rij = *r;
389 <    skdat.skippedCharge1 = *skippedCharge1;
390 <    skdat.skippedCharge2 = *skippedCharge2;
391 <    skdat.sw = *sw;
392 <    skdat.electroMult = *electroMult;
393 <    skdat.pot = *pot;
394 <    skdat.vpair = *vpair;
395 <    skdat.f1 = Vector3d(f1);
396 <    skdat.eFrame1 = Mat3x3d(eFrame1);
397 <    skdat.eFrame2 = Mat3x3d(eFrame2);
398 <    skdat.t1 = Vector3d(t1);
399 <    skdat.t2 = Vector3d(t2);
329 >    if (!initialized_) initialize();  
330  
401 –    pair<AtomType*, AtomType*> key = make_pair(skdat.atype1, skdat.atype2);
331      set<NonBondedInteraction*>::iterator it;
332  
333 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
333 >    for (it = interactions_[ idat.atypes ].begin();
334 >         it != interactions_[ idat.atypes ].end(); ++it){
335        if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
336 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSkipCorrection(skdat);
336 >        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSkipCorrection(idat);
337        }
338      }
339      
410 –    f1[0] = skdat.f1.x();
411 –    f1[1] = skdat.f1.y();
412 –    f1[2] = skdat.f1.z();
413 –    
414 –    t1[0] = skdat.t1.x();
415 –    t1[1] = skdat.t1.y();
416 –    t1[2] = skdat.t1.z();
417 –    
418 –    t2[0] = skdat.t2.x();
419 –    t2[1] = skdat.t2.y();
420 –    t2[2] = skdat.t2.z();
421 –
340      return;    
341    }
342  
343 <  void InteractionManager::doSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t){
343 >  void InteractionManager::doSelfCorrection(SelfData sdat){
344  
345      if (!initialized_) initialize();
346      
347 <    SelfCorrectionData scdat;
430 <    
431 <    scdat.atype = typeMap_[*atid];
432 <    scdat.eFrame = Mat3x3d(eFrame);
433 <    scdat.skippedCharge = *skippedCharge;
434 <    scdat.pot = *pot;
435 <    scdat.t = Vector3d(t);
436 <
437 <    pair<AtomType*, AtomType*> key = make_pair(scdat.atype, scdat.atype);
347 >    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
348      set<NonBondedInteraction*>::iterator it;
349  
350      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
351        if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
352 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(scdat);
352 >        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(sdat);
353        }
354      }
355 <        
446 <    t[0] = scdat.t.x();
447 <    t[1] = scdat.t.y();
448 <    t[2] = scdat.t.z();
449 <
355 >      
356      return;    
357    }
358  
453 –
359    RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
360      if (!initialized_) initialize();
361      
# Line 461 | Line 366 | namespace OpenMD {
366      RealType cutoff = 0.0;
367      
368      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
369 <      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(atype, atype));  
369 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));  
370      return cutoff;    
371    }
372  
# Line 473 | Line 378 | namespace OpenMD {
378      RealType cutoff = 0.0;
379      
380      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
381 <      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(atype, atype));  
381 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));  
382      return cutoff;    
383    }
479 –
480 –
481 –  void InteractionManager::setSwitch(RealType *rIn, RealType *rOut) {
482 –    switcher_->setSwitch(*rIn, *rOut);    
483 –  }
484 –
485 –  void InteractionManager::getSwitch(RealType *r2, RealType *sw, RealType *dswdr, RealType *r,
486 –                                     int *in_switching_region) {
487 –    bool isr = switcher_->getSwitch(*r2, *sw, *dswdr, *r);    
488 –    *in_switching_region = (int)isr;
489 –  }
490 –
384   } //end namespace OpenMD
492 –
493 – extern "C" {
494 –  
495 – #define fortranDoPrePair FC_FUNC(do_prepair, DO_PREPAIR)
496 – #define fortranDoPreForce FC_FUNC(do_preforce, DO_PREFORCE)
497 – #define fortranDoPair FC_FUNC(do_pair, DO_PAIR)
498 – #define fortranDoSkipCorrection FC_FUNC(do_skip_correction, DO_SKIP_CORRECTION)
499 – #define fortranDoSelfCorrection FC_FUNC(do_self_correction, DO_SELF_CORRECTION)
500 – #define fortranGetCutoff FC_FUNC(get_cutoff, GET_CUTOFF)
501 – #define fortranSetSwitch FC_FUNC(set_switch, SET_SWITCH)
502 – #define fortranGetSwitch FC_FUNC(get_switch, GET_SWITCH)
503 –
504 –  void fortranDoPrePair(int *atid1, int *atid2, RealType *rij,
505 –                        RealType *rho_i_at_j, RealType *rho_j_at_i) {
506 –            
507 –    return OpenMD::InteractionManager::Instance()->doPrePair(atid1, atid2, rij,
508 –                                                             rho_i_at_j,  
509 –                                                             rho_j_at_i);
510 –  }
511 –  void fortranDoPreForce(int *atid, RealType *rho, RealType *frho,
512 –                         RealType *dfrhodrho) {  
513 –    
514 –    return OpenMD::InteractionManager::Instance()->doPreForce(atid, rho, frho,
515 –                                                              dfrhodrho);    
516 –  }
517 –  
518 –  void fortranDoPair(int *atid1, int *atid2, RealType *d, RealType *r,
519 –                     RealType *r2, RealType *rcut, RealType *sw, int *topoDist,
520 –                     RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1,
521 –                     RealType *eFrame2, RealType *A1, RealType *A2,
522 –                     RealType *t1, RealType *t2, RealType *rho1, RealType *rho2,
523 –                     RealType *dfrho1, RealType *dfrho2, RealType *fshift1,
524 –                     RealType *fshift2){
525 –    
526 –    return OpenMD::InteractionManager::Instance()->doPair(atid1, atid2, d, r,
527 –                                                          r2, rcut, sw, topoDist,
528 –                                                          pot, vpair, f1,
529 –                                                          eFrame1, eFrame2,
530 –                                                          A1, A2, t1, t2, rho1,
531 –                                                          rho2, dfrho1, dfrho2,
532 –                                                          fshift1, fshift2);
533 –  }
534 –  
535 –  void fortranDoSkipCorrection(int *atid1, int *atid2, RealType *d,
536 –                               RealType *r, RealType *skippedCharge1,
537 –                               RealType *skippedCharge2, RealType *sw,
538 –                               RealType *electroMult, RealType *pot,
539 –                               RealType *vpair, RealType *f1,
540 –                               RealType *eFrame1, RealType *eFrame2,
541 –                               RealType *t1, RealType *t2){
542 –    
543 –    return OpenMD::InteractionManager::Instance()->doSkipCorrection(atid1,
544 –                                                                    atid2, d,
545 –                                                                    r,
546 –                                                                    skippedCharge1,
547 –                                                                    skippedCharge2,
548 –                                                                    sw, electroMult, pot,
549 –                                                                    vpair, f1, eFrame1,
550 –                                                                    eFrame2, t1, t2);
551 –  }
552 –  
553 –  void fortranDoSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge,
554 –                               RealType *pot, RealType *t) {
555 –    
556 –    return OpenMD::InteractionManager::Instance()->doSelfCorrection(atid,
557 –                                                                    eFrame,
558 –                                                                    skippedCharge,
559 –                                                                    pot, t);
560 –  }
561 –  RealType fortranGetCutoff(int *atid) {    
562 –    return OpenMD::InteractionManager::Instance()->getSuggestedCutoffRadius(atid);
563 –  }
564 –
565 –  void fortranGetSwitch(RealType *r2, RealType *sw, RealType *dswdr, RealType *r,
566 –                        int *in_switching_region) {
567 –    
568 –    return OpenMD::InteractionManager::Instance()->getSwitch(r2, sw, dswdr, r,
569 –                                                             in_switching_region);
570 –  }
571 –
572 –  void fortranSetSwitch(RealType *rIn, RealType *rOut) {    
573 –    return OpenMD::InteractionManager::Instance()->setSwitch(rIn, rOut);
574 –  }
575 –  
576 – }

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