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Comparing branches/development/src/nonbonded/InteractionManager.cpp (file contents):
Revision 1530 by gezelter, Tue Dec 28 21:47:55 2010 UTC vs.
Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC

# Line 36 | Line 36
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).                        
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 –  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_;
46  
47 <  LJ* InteractionManager::lj_ = new LJ();
48 <  GB* InteractionManager::gb_ = new GB();
49 <  Sticky* InteractionManager::sticky_ = new Sticky();
50 <  Morse* InteractionManager::morse_ = new Morse();
51 <  EAM* InteractionManager::eam_ = new EAM();
52 <  SC* InteractionManager::sc_ = new SC();
53 <  Electrostatic* InteractionManager::electrostatic_ = new Electrostatic();
54 <  SwitchingFunction* InteractionManager::switcher_ = new SwitchingFunction();
55 <
56 <  InteractionManager* InteractionManager::Instance() {
57 <    if (!_instance) {
58 <      _instance = new InteractionManager();
59 <    }
67 <    return _instance;
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();
58 >    electrostatic_ = new Electrostatic();
59 >    maw_ = new MAW();
60    }
61  
62    void InteractionManager::initialize() {
63      
64 +    ForceField* forceField_ = info_->getForceField();
65 +    
66      lj_->setForceField(forceField_);
67      gb_->setForceField(forceField_);
68      sticky_->setForceField(forceField_);
69      eam_->setForceField(forceField_);
70      sc_->setForceField(forceField_);
71      morse_->setForceField(forceField_);
72 +    electrostatic_->setSimInfo(info_);
73      electrostatic_->setForceField(forceField_);
74 +    maw_->setForceField(forceField_);
75 +    repulsivePower_->setForceField(forceField_);
76  
80 –    ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
81 –    // Force fields can set options on how to scale van der Waals and electrostatic
82 –    // interactions for atoms connected via bonds, bends and torsions
83 –    // in this case the topological distance between atoms is:
84 –    // 0 = the atom itself
85 –    // 1 = bonded together
86 –    // 2 = connected via a bend
87 –    // 3 = connected via a torsion
88 –
89 –    vdwScale_[0] = 0.0;
90 –    vdwScale_[1] = fopts.getvdw12scale();
91 –    vdwScale_[2] = fopts.getvdw13scale();
92 –    vdwScale_[3] = fopts.getvdw14scale();
93 –
94 –    electrostaticScale_[0] = 0.0;
95 –    electrostaticScale_[1] = fopts.getelectrostatic12scale();
96 –    electrostaticScale_[2] = fopts.getelectrostatic13scale();
97 –    electrostaticScale_[3] = fopts.getelectrostatic14scale();
98 –
77      ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
78      ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
79      AtomType* atype1;
# Line 107 | Line 85 | namespace OpenMD {
85           atype1 = atomTypes->nextType(i1)) {
86        
87        // add it to the map:
110 –      AtomTypeProperties atp = atype1->getATP();    
88        
89        pair<map<int,AtomType*>::iterator,bool> ret;    
90 <      ret = typeMap_.insert( pair<int, AtomType*>(atp.ident, atype1) );
90 >      ret = typeMap_.insert( pair<int, AtomType*>(atype1->getIdent(), atype1) );
91        if (ret.second == false) {
92          sprintf( painCave.errMsg,
93                   "InteractionManager already had a previous entry with ident %d\n",
94 <                 atp.ident);
94 >                 atype1->getIdent());
95          painCave.severity = OPENMD_INFO;
96          painCave.isFatal = 0;
97          simError();                
# Line 165 | Line 142 | namespace OpenMD {
142          // look for an explicitly-set non-bonded interaction type using the
143          // two atom types.
144          NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName());
145 +        
146 +        if (nbiType != NULL) {
147  
148 <        if (nbiType->isLennardJones()) {
149 <          // We found an explicit Lennard-Jones interaction.  
150 <          // override all other vdw entries for this pair of atom types:
151 <          set<NonBondedInteraction*>::iterator it;
152 <          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
153 <            InteractionFamily ifam = (*it)->getFamily();
154 <            if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
148 >          if (nbiType->isLennardJones()) {
149 >            // We found an explicit Lennard-Jones interaction.  
150 >            // override all other vdw entries for this pair of atom types:
151 >            set<NonBondedInteraction*>::iterator it;
152 >            for (it = interactions_[key].begin();
153 >                 it != interactions_[key].end(); ++it) {
154 >              InteractionFamily ifam = (*it)->getFamily();
155 >              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
156 >            }
157 >            interactions_[key].insert(lj_);
158 >            vdwExplicit = true;
159            }
160 <          interactions_[key].insert(lj_);
161 <          vdwExplicit = true;
162 <        }
163 <
164 <        if (nbiType->isMorse()) {
165 <          if (vdwExplicit) {
166 <            sprintf( painCave.errMsg,
167 <                     "InteractionManager::initialize found more than one explicit\n"
168 <                     "\tvan der Waals interaction for atom types %s - %s\n",
169 <                     atype1->getName().c_str(), atype2->getName().c_str());
170 <            painCave.severity = OPENMD_ERROR;
171 <            painCave.isFatal = 1;
172 <            simError();
160 >          
161 >          if (nbiType->isMorse()) {
162 >            if (vdwExplicit) {
163 >              sprintf( painCave.errMsg,
164 >                       "InteractionManager::initialize found more than one "
165 >                       "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();
171 >            }
172 >            // We found an explicit Morse interaction.  
173 >            // override all other vdw entries for this pair of atom types:
174 >            set<NonBondedInteraction*>::iterator it;
175 >            for (it = interactions_[key].begin();
176 >                 it != interactions_[key].end(); ++it) {
177 >              InteractionFamily ifam = (*it)->getFamily();
178 >              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
179 >            }
180 >            interactions_[key].insert(morse_);
181 >            vdwExplicit = true;
182            }
191 –          // We found an explicit Morse interaction.  
192 –          // override all other vdw entries for this pair of atom types:
193 –          set<NonBondedInteraction*>::iterator it;
194 –          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
195 –            InteractionFamily ifam = (*it)->getFamily();
196 –            if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
197 –          }
198 –          interactions_[key].insert(morse_);
199 –          vdwExplicit = true;
200 –        }
183  
184 <        if (nbiType->isEAM()) {
185 <          // We found an explicit EAM interaction.  
186 <          // override all other metallic entries for this pair of atom types:
187 <          set<NonBondedInteraction*>::iterator it;
188 <          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
189 <            InteractionFamily ifam = (*it)->getFamily();
190 <            if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
184 >          if (nbiType->isRepulsivePower()) {
185 >            if (vdwExplicit) {
186 >              sprintf( painCave.errMsg,
187 >                       "InteractionManager::initialize found more than one "
188 >                       "explicit \n"
189 >                       "\tvan der Waals interaction for atom types %s - %s\n",
190 >                       atype1->getName().c_str(), atype2->getName().c_str());
191 >              painCave.severity = OPENMD_ERROR;
192 >              painCave.isFatal = 1;
193 >              simError();
194 >            }
195 >            // We found an explicit RepulsivePower interaction.  
196 >            // override all other vdw entries for this pair of atom types:
197 >            set<NonBondedInteraction*>::iterator it;
198 >            for (it = interactions_[key].begin();
199 >                 it != interactions_[key].end(); ++it) {
200 >              InteractionFamily ifam = (*it)->getFamily();
201 >              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
202 >            }
203 >            interactions_[key].insert(repulsivePower_);
204 >            vdwExplicit = true;
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());
216 <            painCave.severity = OPENMD_ERROR;
217 <            painCave.isFatal = 1;
218 <            simError();
206 >          
207 >          
208 >          if (nbiType->isEAM()) {
209 >            // We found an explicit EAM interaction.  
210 >            // override all other metallic 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 == METALLIC_FAMILY) interactions_[key].erase(*it);
216 >            }
217 >            interactions_[key].insert(eam_);
218 >            metExplicit = true;
219            }
220 <          // We found an explicit Sutton-Chen interaction.  
221 <          // override all other metallic entries for this pair of atom types:
222 <          set<NonBondedInteraction*>::iterator it;
223 <          for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) {
224 <            InteractionFamily ifam = (*it)->getFamily();
225 <            if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
220 >          
221 >          if (nbiType->isSC()) {
222 >            if (metExplicit) {
223 >              sprintf( painCave.errMsg,
224 >                       "InteractionManager::initialize found more than one "
225 >                       "explicit\n"
226 >                       "\tmetallic interaction for atom types %s - %s\n",
227 >                       atype1->getName().c_str(), atype2->getName().c_str());
228 >              painCave.severity = OPENMD_ERROR;
229 >              painCave.isFatal = 1;
230 >              simError();
231 >            }
232 >            // We found an explicit Sutton-Chen interaction.  
233 >            // override all other metallic entries for this pair of atom types:
234 >            set<NonBondedInteraction*>::iterator it;
235 >            for (it = interactions_[key].begin();
236 >                 it != interactions_[key].end(); ++it) {
237 >              InteractionFamily ifam = (*it)->getFamily();
238 >              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
239 >            }
240 >            interactions_[key].insert(sc_);
241 >            metExplicit = true;
242            }
243 <          interactions_[key].insert(sc_);
244 <          metExplicit = true;
243 >          
244 >          if (nbiType->isMAW()) {
245 >            if (vdwExplicit) {
246 >              sprintf( painCave.errMsg,
247 >                       "InteractionManager::initialize found more than one "
248 >                       "explicit\n"
249 >                       "\tvan der Waals interaction for atom types %s - %s\n",
250 >                       atype1->getName().c_str(), atype2->getName().c_str());
251 >              painCave.severity = OPENMD_ERROR;
252 >              painCave.isFatal = 1;
253 >              simError();
254 >            }
255 >            // We found an explicit MAW interaction.  
256 >            // override all other vdw entries for this pair of atom types:
257 >            set<NonBondedInteraction*>::iterator it;
258 >            for (it = interactions_[key].begin();
259 >                 it != interactions_[key].end(); ++it) {
260 >              InteractionFamily ifam = (*it)->getFamily();
261 >              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
262 >            }
263 >            interactions_[key].insert(maw_);
264 >            vdwExplicit = true;
265 >          }        
266          }
267        }
268      }
269      
270 <    // make sure every pair of atom types has a non-bonded interaction:
271 <    for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
272 <         atype1 = atomTypes->nextType(i1)) {
273 <      for (atype2 = atomTypes->beginType(i2); atype2 != NULL;
274 <           atype2 = atomTypes->nextType(i2)) {
270 >    
271 >    // Make sure every pair of atom types in this simulation has a
272 >    // non-bonded interaction.  If not, just inform the user.
273 >
274 >    set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
275 >    set<AtomType*>::iterator it, jt;
276 >
277 >    for (it = simTypes.begin(); it != simTypes.end(); ++it) {
278 >      atype1 = (*it);
279 >      for (jt = it; jt != simTypes.end(); ++jt) {
280 >        atype2 = (*jt);
281          key = make_pair(atype1, atype2);
282          
283          if (interactions_[key].size() == 0) {
284            sprintf( painCave.errMsg,
285 <                   "InteractionManager unable to find an appropriate non-bonded\n"
286 <                   "\tinteraction for atom types %s - %s\n",
285 >                   "InteractionManager could not find a matching non-bonded\n"
286 >                   "\tinteraction for atom types %s - %s\n"
287 >                   "\tProceeding without this interaction.\n",
288                     atype1->getName().c_str(), atype2->getName().c_str());
289            painCave.severity = OPENMD_INFO;
290 <          painCave.isFatal = 1;
290 >          painCave.isFatal = 0;
291            simError();
292          }
293        }
294      }
295 <  }
295 >
296 >    initialized_ = true;
297 >  }
298 >
299 >  void InteractionManager::setCutoffRadius(RealType rcut) {
300 >    
301 >    electrostatic_->setCutoffRadius(rcut);
302 >    eam_->setCutoffRadius(rcut);
303 >  }
304 >
305 >  void InteractionManager::setSwitchingRadius(RealType rswitch) {
306 >    electrostatic_->setSwitchingRadius(rswitch);
307 >  }
308    
309 <  void InteractionManager::doPrePair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i){
309 >  void InteractionManager::doPrePair(InteractionData idat){
310      
311      if (!initialized_) initialize();
312 <          
313 <    DensityData ddat;
312 >        
313 >    // excluded interaction, so just return
314 >    if (idat.excluded) return;
315  
263 –    ddat.atype1 = typeMap_[*atid1];
264 –    ddat.atype2 = typeMap_[*atid2];
265 –    ddat.rij = *rij;
266 –    ddat.rho_i_at_j = *rho_i_at_j;
267 –    ddat.rho_j_at_i = *rho_j_at_i;
268 –
269 –    pair<AtomType*, AtomType*> key = make_pair(ddat.atype1, ddat.atype2);
316      set<NonBondedInteraction*>::iterator it;
317  
318 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
318 >    for (it = interactions_[ idat.atypes ].begin();
319 >         it != interactions_[ idat.atypes ].end(); ++it){
320        if ((*it)->getFamily() == METALLIC_FAMILY) {
321 <        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(ddat);
321 >        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(idat);
322        }
323      }
324      
325      return;    
326    }
327    
328 <  void InteractionManager::doPreForce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho){
328 >  void InteractionManager::doPreForce(SelfData sdat){
329  
330      if (!initialized_) initialize();
331 <          
332 <    FunctionalData fdat;
286 <
287 <    fdat.atype = typeMap_[*atid];
288 <    fdat.rho = *rho;
289 <    fdat.frho = *frho;
290 <    fdat.dfrhodrho = *dfrhodrho;
291 <
292 <    pair<AtomType*, AtomType*> key = make_pair(fdat.atype, fdat.atype);
331 >    
332 >    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
333      set<NonBondedInteraction*>::iterator it;
334      
335      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
336        if ((*it)->getFamily() == METALLIC_FAMILY) {
337 <        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(fdat);
337 >        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(sdat);
338        }
339      }
340      
341      return;    
342    }
343  
344 <  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){
344 >  void InteractionManager::doPair(InteractionData idat){
345      
346      if (!initialized_) initialize();
307 –    
308 –    InteractionData idat;
309 –    
310 –    idat.atype1 = typeMap_[*atid1];
311 –    idat.atype2 = typeMap_[*atid2];
312 –    idat.d = Vector3d(d);
313 –    idat.rij = *r;
314 –    idat.r2 = *r2;
315 –    idat.rcut = *rcut;
316 –    idat.sw = *sw;
317 –    idat.vdwMult = vdwScale_[*topoDist];
318 –    idat.electroMult = electrostaticScale_[*topoDist];
319 –    idat.pot = *pot;
320 –    idat.vpair = *vpair;
321 –    idat.f1 = Vector3d(f1);
322 –    idat.eFrame1 = Mat3x3d(eFrame1);
323 –    idat.eFrame2 = Mat3x3d(eFrame2);
324 –    idat.A1 = RotMat3x3d(A1);
325 –    idat.A2 = RotMat3x3d(A2);
326 –    idat.t1 = Vector3d(t1);
327 –    idat.t2 = Vector3d(t2);
328 –    idat.rho1 = *rho1;
329 –    idat.rho2 = *rho2;
330 –    idat.dfrho1 = *dfrho1;
331 –    idat.dfrho2 = *dfrho2;
332 –    idat.fshift1 = *fshift1;
333 –    idat.fshift2 = *fshift2;
347  
335 –    pair<AtomType*, AtomType*> key = make_pair(idat.atype1, idat.atype2);
348      set<NonBondedInteraction*>::iterator it;
349  
350 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
351 <      (*it)->calcForce(idat);
340 <    
341 <    f1[0] = idat.f1.x();
342 <    f1[1] = idat.f1.y();
343 <    f1[2] = idat.f1.z();
344 <    
345 <    t1[0] = idat.t1.x();
346 <    t1[1] = idat.t1.y();
347 <    t1[2] = idat.t1.z();
348 <    
349 <    t2[0] = idat.t2.x();
350 <    t2[1] = idat.t2.y();
351 <    t2[2] = idat.t2.z();
350 >    for (it = interactions_[ idat.atypes ].begin();
351 >         it != interactions_[ idat.atypes ].end(); ++it) {
352  
353 <    return;    
354 <  }
353 >      // electrostatics still has to worry about indirect
354 >      // contributions from excluded pairs of atoms:
355  
356 <  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){
357 <
358 <    if (!initialized_) initialize();
359 <    
360 <    SkipCorrectionData skdat;
361 <    
362 <    skdat.atype1 = typeMap_[*atid1];
363 <    skdat.atype2 = typeMap_[*atid2];
364 <    skdat.d = Vector3d(d);
365 <    skdat.rij = *r;
366 <    skdat.skippedCharge1 = *skippedCharge1;
367 <    skdat.skippedCharge2 = *skippedCharge2;
368 <    skdat.sw = *sw;
369 <    skdat.electroMult = *electroMult;
370 <    skdat.pot = *pot;
371 <    skdat.vpair = *vpair;
372 <    skdat.f1 = Vector3d(f1);
373 <    skdat.eFrame1 = Mat3x3d(eFrame1);
374 <    skdat.eFrame2 = Mat3x3d(eFrame2);
375 <    skdat.t1 = Vector3d(t1);
376 <    skdat.t2 = Vector3d(t2);
377 <
378 <    pair<AtomType*, AtomType*> key = make_pair(skdat.atype1, skdat.atype2);
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)->calcSkipCorrection(skdat);
356 >      if (!idat.excluded || (*it)->getFamily() == ELECTROSTATIC_FAMILY) {
357 >        (*it)->calcForce(idat);
358        }
359      }
360      
387 –    f1[0] = skdat.f1.x();
388 –    f1[1] = skdat.f1.y();
389 –    f1[2] = skdat.f1.z();
390 –    
391 –    t1[0] = skdat.t1.x();
392 –    t1[1] = skdat.t1.y();
393 –    t1[2] = skdat.t1.z();
394 –    
395 –    t2[0] = skdat.t2.x();
396 –    t2[1] = skdat.t2.y();
397 –    t2[2] = skdat.t2.z();
398 –
361      return;    
362    }
363  
364 <  void InteractionManager::doSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t){
364 >  void InteractionManager::doSelfCorrection(SelfData sdat){
365  
366      if (!initialized_) initialize();
367      
368 <    SelfCorrectionData scdat;
407 <    
408 <    scdat.atype = typeMap_[*atid];
409 <    scdat.eFrame = Mat3x3d(eFrame);
410 <    scdat.skippedCharge = *skippedCharge;
411 <    scdat.pot = *pot;
412 <    scdat.t = Vector3d(t);
413 <
414 <    pair<AtomType*, AtomType*> key = make_pair(scdat.atype, scdat.atype);
368 >    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
369      set<NonBondedInteraction*>::iterator it;
370  
371      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
372        if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
373 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(scdat);
373 >        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(sdat);
374        }
375      }
376 <        
423 <    t[0] = scdat.t.x();
424 <    t[1] = scdat.t.y();
425 <    t[2] = scdat.t.z();
426 <
376 >      
377      return;    
378    }
379  
430 –
380    RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
381      if (!initialized_) initialize();
382      
# Line 438 | Line 387 | namespace OpenMD {
387      RealType cutoff = 0.0;
388      
389      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
390 <      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(atype, atype));  
390 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));  
391      return cutoff;    
392    }
393  
# Line 450 | Line 399 | namespace OpenMD {
399      RealType cutoff = 0.0;
400      
401      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
402 <      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(atype, atype));  
402 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));  
403      return cutoff;    
404    }
456 –
457 –
458 –  void InteractionManager::setSwitch(RealType *rIn, RealType *rOut) {
459 –    switcher_->setSwitch(*rIn, *rOut);    
460 –  }
461 –
462 –  void InteractionManager::getSwitch(RealType *r2, RealType *sw, RealType *dswdr, RealType *r,
463 –                                     int *in_switching_region) {
464 –    bool isr = switcher_->getSwitch(*r2, *sw, *dswdr, *r);    
465 –    *in_switching_region = (int)isr;
466 –  }
467 –
405   } //end namespace OpenMD
469 –
470 – extern "C" {
471 –  
472 – #define fortranDoPrePair FC_FUNC(do_prepair, DO_PREPAIR)
473 – #define fortranDoPreForce FC_FUNC(do_preforce, DO_PREFORCE)
474 – #define fortranDoPair FC_FUNC(do_pair, DO_PAIR)
475 – #define fortranDoSkipCorrection FC_FUNC(do_skip_correction, DO_SKIP_CORRECTION)
476 – #define fortranDoSelfCorrection FC_FUNC(do_self_correction, DO_SELF_CORRECTION)
477 – #define fortranGetCutoff FC_FUNC(get_cutoff, GET_CUTOFF)
478 – #define fortranSetSwitch FC_FUNC(set_switch, SET_SWITCH)
479 – #define fortranGetSwitch FC_FUNC(get_switch, GET_SWITCH)
480 –
481 –  void fortranDoPrePair(int *atid1, int *atid2, RealType *rij,
482 –                        RealType *rho_i_at_j, RealType *rho_j_at_i) {
483 –            
484 –    return OpenMD::InteractionManager::Instance()->doPrePair(atid1, atid2, rij,
485 –                                                             rho_i_at_j,  
486 –                                                             rho_j_at_i);
487 –  }
488 –  void fortranDoPreForce(int *atid, RealType *rho, RealType *frho,
489 –                         RealType *dfrhodrho) {  
490 –    
491 –    return OpenMD::InteractionManager::Instance()->doPreForce(atid, rho, frho,
492 –                                                              dfrhodrho);    
493 –  }
494 –  
495 –  void fortranDoPair(int *atid1, int *atid2, RealType *d, RealType *r,
496 –                     RealType *r2, RealType *rcut, RealType *sw, int *topoDist,
497 –                     RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1,
498 –                     RealType *eFrame2, RealType *A1, RealType *A2,
499 –                     RealType *t1, RealType *t2, RealType *rho1, RealType *rho2,
500 –                     RealType *dfrho1, RealType *dfrho2, RealType *fshift1,
501 –                     RealType *fshift2){
502 –    
503 –    return OpenMD::InteractionManager::Instance()->doPair(atid1, atid2, d, r,
504 –                                                          r2, rcut, sw, topoDist,
505 –                                                          pot, vpair, f1,
506 –                                                          eFrame1, eFrame2,
507 –                                                          A1, A2, t1, t2, rho1,
508 –                                                          rho2, dfrho1, dfrho2,
509 –                                                          fshift1, fshift2);
510 –  }
511 –  
512 –  void fortranDoSkipCorrection(int *atid1, int *atid2, RealType *d,
513 –                               RealType *r, RealType *skippedCharge1,
514 –                               RealType *skippedCharge2, RealType *sw,
515 –                               RealType *electroMult, RealType *pot,
516 –                               RealType *vpair, RealType *f1,
517 –                               RealType *eFrame1, RealType *eFrame2,
518 –                               RealType *t1, RealType *t2){
519 –    
520 –    return OpenMD::InteractionManager::Instance()->doSkipCorrection(atid1,
521 –                                                                    atid2, d,
522 –                                                                    r,
523 –                                                                    skippedCharge1,
524 –                                                                    skippedCharge2,
525 –                                                                    sw, electroMult, pot,
526 –                                                                    vpair, f1, eFrame1,
527 –                                                                    eFrame2, t1, t2);
528 –  }
529 –  
530 –  void fortranDoSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge,
531 –                               RealType *pot, RealType *t) {
532 –    
533 –    return OpenMD::InteractionManager::Instance()->doSelfCorrection(atid,
534 –                                                                    eFrame,
535 –                                                                    skippedCharge,
536 –                                                                    pot, t);
537 –  }
538 –  RealType fortranGetCutoff(int *atid) {    
539 –    return OpenMD::InteractionManager::Instance()->getSuggestedCutoffRadius(atid);
540 –  }
541 –
542 –  void fortranGetSwitch(RealType *r2, RealType *sw, RealType *dswdr, RealType *r,
543 –                        int *in_switching_region) {
544 –    
545 –    return OpenMD::InteractionManager::Instance()->getSwitch(r2, sw, dswdr, r,
546 –                                                             in_switching_region);
547 –  }
548 –
549 –  void fortranSetSwitch(RealType *rIn, RealType *rOut) {    
550 –    return OpenMD::InteractionManager::Instance()->setSwitch(rIn, rOut);
551 –  }
552 –  
553 – }

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