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Revision 1554 by gezelter, Sat Apr 30 02:54:02 2011 UTC vs.
Revision 1877 by gezelter, Thu Jun 6 15:43:35 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 {
46  
47 <  InteractionManager* InteractionManager::_instance = NULL;
47 <  SimInfo* InteractionManager::info_ = NULL;
48 <  bool InteractionManager::initialized_ = false;
47 >  InteractionManager::InteractionManager() {
48  
49 <  RealType InteractionManager::rCut_ = 0.0;
50 <  RealType InteractionManager::rSwitch_ = 0.0;
51 <  RealType InteractionManager::skinThickness_ = 0.0;
52 <  RealType InteractionManager::listRadius_ = 0.0;
53 <  CutoffMethod InteractionManager::cutoffMethod_ = SHIFTED_FORCE;
54 <  SwitchingFunctionType InteractionManager::sft_ = cubic;
55 <  RealType InteractionManager::vdwScale_[4] = {1.0, 0.0, 0.0, 0.0};
56 <  RealType InteractionManager::electrostaticScale_[4] = {1.0, 0.0, 0.0, 0.0};
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 <  map<int, AtomType*> InteractionManager::typeMap_;
63 <  map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > InteractionManager::interactions_;
64 <
65 <  LJ* InteractionManager::lj_ = new LJ();
66 <  GB* InteractionManager::gb_ = new GB();
67 <  Sticky* InteractionManager::sticky_ = new Sticky();
68 <  Morse* InteractionManager::morse_ = new Morse();
69 <  EAM* InteractionManager::eam_ = new EAM();
70 <  SC* InteractionManager::sc_ = new SC();
71 <  Electrostatic* InteractionManager::electrostatic_ = new Electrostatic();
69 <  MAW* InteractionManager::maw_ = new MAW();
70 <  SwitchingFunction* InteractionManager::switcher_ = new SwitchingFunction();
71 <
72 <  InteractionManager* InteractionManager::Instance() {
73 <    if (!_instance) {
74 <      _instance = new InteractionManager();
75 <    }
76 <    return _instance;
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 <    
75 >
76 >    if (initialized_) return;
77 >
78      ForceField* forceField_ = info_->getForceField();
79      
80      lj_->setForceField(forceField_);
# Line 86 | Line 83 | namespace OpenMD {
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  
92 –    ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
93 –
94 –    // Force fields can set options on how to scale van der Waals and electrostatic
95 –    // interactions for atoms connected via bonds, bends and torsions
96 –    // in this case the topological distance between atoms is:
97 –    // 0 = topologically unconnected
98 –    // 1 = bonded together
99 –    // 2 = connected via a bend
100 –    // 3 = connected via a torsion
101 –
102 –    vdwScale_[0] = 1.0;
103 –    vdwScale_[1] = fopts.getvdw12scale();
104 –    vdwScale_[2] = fopts.getvdw13scale();
105 –    vdwScale_[3] = fopts.getvdw14scale();
106 –
107 –    electrostaticScale_[0] = 1.0;
108 –    electrostaticScale_[1] = fopts.getelectrostatic12scale();
109 –    electrostaticScale_[2] = fopts.getelectrostatic13scale();
110 –    electrostaticScale_[3] = fopts.getelectrostatic14scale();    
111 –
91      ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
92      ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
93      AtomType* atype1;
94      AtomType* atype2;
95      pair<AtomType*, AtomType*> key;
117 –    pair<set<NonBondedInteraction*>::iterator, bool> ret;
96      
97      for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
98           atype1 = atomTypes->nextType(i1)) {
99        
100        // add it to the map:
123 –      AtomTypeProperties atp = atype1->getATP();    
101        
102        pair<map<int,AtomType*>::iterator,bool> ret;    
103 <      ret = typeMap_.insert( pair<int, AtomType*>(atp.ident, atype1) );
103 >      ret = typeMap_.insert( pair<int, AtomType*>(atype1->getIdent(), atype1) );
104        if (ret.second == false) {
105          sprintf( painCave.errMsg,
106                   "InteractionManager already had a previous entry with ident %d\n",
107 <                 atp.ident);
107 >                 atype1->getIdent());
108          painCave.severity = OPENMD_INFO;
109          painCave.isFatal = 0;
110          simError();                
# Line 142 | Line 119 | namespace OpenMD {
119  
120        for( it2 = typeMap_.begin(); it2 != typeMap_.end(); ++it2) {        
121          atype2 = (*it2).second;
122 <        
146 <        bool vdwExplicit = false;
147 <        bool metExplicit = false;
148 <        bool hbExplicit = false;
149 <                      
122 >                              
123          key = make_pair(atype1, atype2);
124 +
125 +        iHash_[key] = 0;
126          
127          if (atype1->isLennardJones() && atype2->isLennardJones()) {
128            interactions_[key].insert(lj_);
129 +          iHash_[key] |= LJ_PAIR;
130          }
131          if (atype1->isElectrostatic() && atype2->isElectrostatic() ) {
132            interactions_[key].insert(electrostatic_);
133 +          iHash_[key] |= ELECTROSTATIC_PAIR;
134          }
135          if (atype1->isSticky() && atype2->isSticky() ) {
136            interactions_[key].insert(sticky_);
137 +          iHash_[key] |= STICKY_PAIR;
138          }
139          if (atype1->isStickyPower() && atype2->isStickyPower() ) {
140            interactions_[key].insert(sticky_);
141 +          iHash_[key] |= STICKY_PAIR;
142          }
143          if (atype1->isEAM() && atype2->isEAM() ) {
144            interactions_[key].insert(eam_);
145 +          iHash_[key] |= EAM_PAIR;
146          }
147          if (atype1->isSC() && atype2->isSC() ) {
148            interactions_[key].insert(sc_);
149 +          iHash_[key] |= SC_PAIR;
150          }
151          if (atype1->isGayBerne() && atype2->isGayBerne() ) {
152            interactions_[key].insert(gb_);
153 +          iHash_[key] |= GB_PAIR;
154          }
155          if ((atype1->isGayBerne() && atype2->isLennardJones())
156              || (atype1->isLennardJones() && atype2->isGayBerne())) {
157            interactions_[key].insert(gb_);
158 +          iHash_[key] |= GB_PAIR;
159          }
160          
161          // look for an explicitly-set non-bonded interaction type using the
# Line 181 | Line 164 | namespace OpenMD {
164          
165          if (nbiType != NULL) {
166  
167 +          bool vdwExplicit = false;
168 +          bool metExplicit = false;
169 +          // bool hbExplicit = false;
170 +
171            if (nbiType->isLennardJones()) {
172              // We found an explicit Lennard-Jones interaction.  
173              // override all other vdw entries for this pair of atom types:
# Line 188 | Line 175 | namespace OpenMD {
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);
178 >              if (ifam == VANDERWAALS_FAMILY) {
179 >                interactions_[key].erase(*it);
180 >                // work on iHash here;
181 >              }
182              }
183              interactions_[key].insert(lj_);
184 +            iHash_[key] |= LJ_PAIR;
185              vdwExplicit = true;
186            }
187            
# Line 211 | Line 202 | namespace OpenMD {
202              for (it = interactions_[key].begin();
203                   it != interactions_[key].end(); ++it) {
204                InteractionFamily ifam = (*it)->getFamily();
205 <              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
205 >              if (ifam == VANDERWAALS_FAMILY) {
206 >                interactions_[key].erase(*it);
207 >                // work on iHash here;
208 >              }
209              }
210              interactions_[key].insert(morse_);
211 +            iHash_[key] |= MORSE_PAIR;
212 +            vdwExplicit = true;
213 +          }
214 +
215 +          if (nbiType->isRepulsivePower()) {
216 +            if (vdwExplicit) {
217 +              sprintf( painCave.errMsg,
218 +                       "InteractionManager::initialize found more than one "
219 +                       "explicit \n"
220 +                       "\tvan der Waals interaction for atom types %s - %s\n",
221 +                       atype1->getName().c_str(), atype2->getName().c_str());
222 +              painCave.severity = OPENMD_ERROR;
223 +              painCave.isFatal = 1;
224 +              simError();
225 +            }
226 +            // We found an explicit RepulsivePower interaction.  
227 +            // override all other vdw entries for this pair of atom types:
228 +            set<NonBondedInteraction*>::iterator it;
229 +            for (it = interactions_[key].begin();
230 +                 it != interactions_[key].end(); ++it) {
231 +              InteractionFamily ifam = (*it)->getFamily();
232 +              if (ifam == VANDERWAALS_FAMILY) {
233 +                interactions_[key].erase(*it);
234 +                // work on iHash here;
235 +              }
236 +            }
237 +            interactions_[key].insert(repulsivePower_);
238 +            iHash_[key] |= REPULSIVEPOWER_PAIR;
239              vdwExplicit = true;
240            }
241            
242 +          
243            if (nbiType->isEAM()) {
244              // We found an explicit EAM interaction.  
245              // override all other metallic entries for this pair of atom types:
# Line 224 | Line 247 | namespace OpenMD {
247              for (it = interactions_[key].begin();
248                   it != interactions_[key].end(); ++it) {
249                InteractionFamily ifam = (*it)->getFamily();
250 <              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
250 >              if (ifam == METALLIC_FAMILY) {
251 >                interactions_[key].erase(*it);
252 >                // work on iHash here;
253 >              }
254              }
255              interactions_[key].insert(eam_);
256 +            iHash_[key] |= EAM_PAIR;
257              metExplicit = true;
258            }
259            
# Line 247 | Line 274 | namespace OpenMD {
274              for (it = interactions_[key].begin();
275                   it != interactions_[key].end(); ++it) {
276                InteractionFamily ifam = (*it)->getFamily();
277 <              if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it);
277 >              if (ifam == METALLIC_FAMILY) {
278 >                interactions_[key].erase(*it);
279 >                // work on iHash here;
280 >              }
281              }
282              interactions_[key].insert(sc_);
283 +            iHash_[key] |= SC_PAIR;
284              metExplicit = true;
285            }
286            
# Line 270 | Line 301 | namespace OpenMD {
301              for (it = interactions_[key].begin();
302                   it != interactions_[key].end(); ++it) {
303                InteractionFamily ifam = (*it)->getFamily();
304 <              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
304 >              if (ifam == VANDERWAALS_FAMILY) {
305 >                interactions_[key].erase(*it);
306 >                // work on iHash here;
307 >              }
308              }
309              interactions_[key].insert(maw_);
310 +            iHash_[key] |= MAW_PAIR;
311              vdwExplicit = true;
312            }        
313          }
# Line 280 | Line 315 | namespace OpenMD {
315      }
316      
317      
318 <    // make sure every pair of atom types in this simulation has a
319 <    // non-bonded interaction:
318 >    // Make sure every pair of atom types in this simulation has a
319 >    // non-bonded interaction.  If not, just inform the user.
320  
321      set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
322      set<AtomType*>::iterator it, jt;
323 +
324      for (it = simTypes.begin(); it != simTypes.end(); ++it) {
325        atype1 = (*it);
326 <      for (jt = simTypes.begin(); jt != simTypes.end(); ++jt) {
326 >      for (jt = it; jt != simTypes.end(); ++jt) {
327          atype2 = (*jt);
328          key = make_pair(atype1, atype2);
329          
330          if (interactions_[key].size() == 0) {
331            sprintf( painCave.errMsg,
332 <                   "InteractionManager unable to find an appropriate non-bonded\n"
333 <                   "\tinteraction for atom types %s - %s\n",
332 >                   "InteractionManager could not find a matching non-bonded\n"
333 >                   "\tinteraction for atom types %s - %s\n"
334 >                   "\tProceeding without this interaction.\n",
335                     atype1->getName().c_str(), atype2->getName().c_str());
336            painCave.severity = OPENMD_INFO;
337 <          painCave.isFatal = 1;
337 >          painCave.isFatal = 0;
338            simError();
339          }
340        }
341      }
342  
306 –    setupCutoffs();
307 –    setupSwitching();
308 –    setupNeighborlists();
309 –
310 –    //int ljsp = cutoffMethod_ == SHIFTED_POTENTIAL ? 1 : 0;
311 –    //int ljsf = cutoffMethod_ == SHIFTED_FORCE ? 1 : 0;
312 –    //notifyFortranCutoffs(&rCut_, &rSwitch_, &ljsp, &ljsf);
313 –    //notifyFortranSkinThickness(&skinThickness_);
314 –
343      initialized_ = true;
316 –  }
317 –  
318 –  /**
319 –   * setupCutoffs
320 –   *
321 –   * Sets the values of cutoffRadius and cutoffMethod
322 –   *
323 –   * cutoffRadius : realType
324 –   *  If the cutoffRadius was explicitly set, use that value.
325 –   *  If the cutoffRadius was not explicitly set:
326 –   *      Are there electrostatic atoms?  Use 12.0 Angstroms.
327 –   *      No electrostatic atoms?  Poll the atom types present in the
328 –   *      simulation for suggested cutoff values (e.g. 2.5 * sigma).
329 –   *      Use the maximum suggested value that was found.
330 –   *
331 –   * cutoffMethod : (one of HARD, SWITCHED, SHIFTED_FORCE, SHIFTED_POTENTIAL)
332 –   *      If cutoffMethod was explicitly set, use that choice.
333 –   *      If cutoffMethod was not explicitly set, use SHIFTED_FORCE
334 –   */
335 –  void InteractionManager::setupCutoffs() {
336 –    
337 –    Globals* simParams_ = info_->getSimParams();
338 –    
339 –    if (simParams_->haveCutoffRadius()) {
340 –      rCut_ = simParams_->getCutoffRadius();
341 –    } else {      
342 –      if (info_->usesElectrostaticAtoms()) {
343 –        sprintf(painCave.errMsg,
344 –                "InteractionManager::setupCutoffs: No value was set for the cutoffRadius.\n"
345 –                "\tOpenMD will use a default value of 12.0 angstroms"
346 –                "\tfor the cutoffRadius.\n");
347 –        painCave.isFatal = 0;
348 –        painCave.severity = OPENMD_INFO;
349 –        simError();
350 –        rCut_ = 12.0;
351 –      } else {
352 –        RealType thisCut;
353 –        set<AtomType*>::iterator i;
354 –        set<AtomType*> atomTypes;
355 –        atomTypes = info_->getSimulatedAtomTypes();        
356 –        for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
357 –          thisCut = getSuggestedCutoffRadius((*i));
358 –          rCut_ = max(thisCut, rCut_);
359 –        }
360 –        sprintf(painCave.errMsg,
361 –                "InteractionManager::setupCutoffs: No value was set for the cutoffRadius.\n"
362 –                "\tOpenMD will use %lf angstroms.\n",
363 –                rCut_);
364 –        painCave.isFatal = 0;
365 –        painCave.severity = OPENMD_INFO;
366 –        simError();
367 –      }            
368 –    }
369 –
370 –    map<string, CutoffMethod> stringToCutoffMethod;
371 –    stringToCutoffMethod["HARD"] = HARD;
372 –    stringToCutoffMethod["SWITCHED"] = SWITCHED;
373 –    stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL;    
374 –    stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE;
375 –  
376 –    if (simParams_->haveCutoffMethod()) {
377 –      string cutMeth = toUpperCopy(simParams_->getCutoffMethod());
378 –      map<string, CutoffMethod>::iterator i;
379 –      i = stringToCutoffMethod.find(cutMeth);
380 –      if (i == stringToCutoffMethod.end()) {
381 –        sprintf(painCave.errMsg,
382 –                "InteractionManager::setupCutoffs: Could not find chosen cutoffMethod %s\n"
383 –                "\tShould be one of: "
384 –                "HARD, SWITCHED, SHIFTED_POTENTIAL, or SHIFTED_FORCE\n",
385 –                cutMeth.c_str());
386 –        painCave.isFatal = 1;
387 –        painCave.severity = OPENMD_ERROR;
388 –        simError();
389 –      } else {
390 –        cutoffMethod_ = i->second;
391 –      }
392 –    } else {
393 –      sprintf(painCave.errMsg,
394 –              "InteractionManager::setupCutoffs: No value was set for the cutoffMethod.\n"
395 –              "\tOpenMD will use SHIFTED_FORCE.\n");
396 –        painCave.isFatal = 0;
397 –        painCave.severity = OPENMD_INFO;
398 –        simError();
399 –        cutoffMethod_ = SHIFTED_FORCE;        
400 –    }
344    }
345  
346 <
404 <  /**
405 <   * setupSwitching
406 <   *
407 <   * Sets the values of switchingRadius and
408 <   *  If the switchingRadius was explicitly set, use that value (but check it)
409 <   *  If the switchingRadius was not explicitly set: use 0.85 * cutoffRadius_
410 <   */
411 <  void InteractionManager::setupSwitching() {
412 <    Globals* simParams_ = info_->getSimParams();
413 <
414 <    if (simParams_->haveSwitchingRadius()) {
415 <      rSwitch_ = simParams_->getSwitchingRadius();
416 <      if (rSwitch_ > rCut_) {        
417 <        sprintf(painCave.errMsg,
418 <                "InteractionManager::setupSwitching: switchingRadius (%f) is larger than cutoffRadius(%f)\n",
419 <                rSwitch_, rCut_);
420 <        painCave.isFatal = 1;
421 <        painCave.severity = OPENMD_ERROR;
422 <        simError();
423 <      }
424 <    } else {      
425 <      rSwitch_ = 0.85 * rCut_;
426 <      sprintf(painCave.errMsg,
427 <              "InteractionManager::setupSwitching: No value was set for the switchingRadius.\n"
428 <              "\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n"
429 <              "\tswitchingRadius = %f. for this simulation\n", rSwitch_);
430 <      painCave.isFatal = 0;
431 <      painCave.severity = OPENMD_WARNING;
432 <      simError();
433 <    }          
346 >  void InteractionManager::setCutoffRadius(RealType rcut) {
347      
348 <    if (simParams_->haveSwitchingFunctionType()) {
349 <      string funcType = simParams_->getSwitchingFunctionType();
437 <      toUpper(funcType);
438 <      if (funcType == "CUBIC") {
439 <        sft_ = cubic;
440 <      } else {
441 <        if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
442 <          sft_ = fifth_order_poly;
443 <        } else {
444 <          // throw error        
445 <          sprintf( painCave.errMsg,
446 <                   "InteractionManager::setupSwitching : Unknown switchingFunctionType. (Input file specified %s .)\n"
447 <                   "\tswitchingFunctionType must be one of: "
448 <                   "\"cubic\" or \"fifth_order_polynomial\".",
449 <                   funcType.c_str() );
450 <          painCave.isFatal = 1;
451 <          painCave.severity = OPENMD_ERROR;
452 <          simError();
453 <        }          
454 <      }
455 <    }
456 <
457 <    switcher_->setSwitchType(sft_);
458 <    switcher_->setSwitch(rSwitch_, rCut_);
348 >    electrostatic_->setCutoffRadius(rcut);
349 >    eam_->setCutoffRadius(rcut);
350    }
351  
461 –  /**
462 –   * setupNeighborlists
463 –   *
464 –   *  If the skinThickness was explicitly set, use that value (but check it)
465 –   *  If the skinThickness was not explicitly set: use 1.0 angstroms
466 –   */
467 –  void InteractionManager::setupNeighborlists() {  
468 –
469 –    Globals* simParams_ = info_->getSimParams();    
470 –  
471 –    if (simParams_->haveSkinThickness()) {
472 –      skinThickness_ = simParams_->getSkinThickness();
473 –    } else {      
474 –      skinThickness_ = 1.0;
475 –      sprintf(painCave.errMsg,
476 –              "InteractionManager::setupNeighborlists: No value was set for the skinThickness.\n"
477 –              "\tOpenMD will use a default value of %f Angstroms\n"
478 –              "\tfor this simulation\n", skinThickness_);
479 –      painCave.severity = OPENMD_INFO;
480 –      painCave.isFatal = 0;
481 –      simError();
482 –    }            
483 –
484 –    listRadius_ = rCut_ + skinThickness_;
485 –  }
486 –
487 –
352    void InteractionManager::doPrePair(InteractionData idat){
353      
354      if (!initialized_) initialize();
355          
356 <    set<NonBondedInteraction*>::iterator it;
356 >    // excluded interaction, so just return
357 >    if (idat.excluded) return;
358  
359 <    for (it = interactions_[ *(idat.atypes) ].begin();
360 <         it != interactions_[ *(idat.atypes) ].end(); ++it){
361 <      if ((*it)->getFamily() == METALLIC_FAMILY) {
362 <        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(idat);
363 <      }
364 <    }
359 >    int& iHash = iHash_[idat.atypes];
360 >
361 >    if ((iHash & EAM_PAIR) != 0) eam_->calcDensity(idat);
362 >    if ((iHash & SC_PAIR) != 0)  sc_->calcDensity(idat);
363 >
364 >    // set<NonBondedInteraction*>::iterator it;
365 >
366 >    // for (it = interactions_[ idat.atypes ].begin();
367 >    //      it != interactions_[ idat.atypes ].end(); ++it){
368 >    //   if ((*it)->getFamily() == METALLIC_FAMILY) {
369 >    //     dynamic_cast<MetallicInteraction*>(*it)->calcDensity(idat);
370 >    //   }
371 >    // }
372      
373      return;    
374    }
# Line 505 | Line 377 | namespace OpenMD {
377  
378      if (!initialized_) initialize();
379      
380 <    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
381 <    set<NonBondedInteraction*>::iterator it;
380 >    // pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
381 >
382 >    int& iHash = iHash_[ make_pair(sdat.atype, sdat.atype) ];
383 >
384 >    if ((iHash & EAM_PAIR) != 0) eam_->calcFunctional(sdat);
385 >    if ((iHash & SC_PAIR) != 0)  sc_->calcFunctional(sdat);
386 >
387 >    // set<NonBondedInteraction*>::iterator it;
388      
389 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
390 <      if ((*it)->getFamily() == METALLIC_FAMILY) {
391 <        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(sdat);
392 <      }
393 <    }
389 >    // for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
390 >    //   if ((*it)->getFamily() == METALLIC_FAMILY) {
391 >    //     dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(sdat);
392 >    //   }
393 >    // }
394      
395      return;    
396    }
# Line 520 | Line 398 | namespace OpenMD {
398    void InteractionManager::doPair(InteractionData idat){
399      
400      if (!initialized_) initialize();
523 –  
524 –    set<NonBondedInteraction*>::iterator it;
401  
402 <    for (it = interactions_[ *(idat.atypes) ].begin();
527 <         it != interactions_[ *(idat.atypes) ].end(); ++it)
528 <      (*it)->calcForce(idat);
529 <    
530 <    return;    
531 <  }
402 >    int& iHash = iHash_[idat.atypes];
403  
404 <  void InteractionManager::doSkipCorrection(InteractionData idat){
404 >    if ((iHash & ELECTROSTATIC_PAIR) != 0) electrostatic_->calcForce(idat);
405 >      
406 >    // electrostatics still has to worry about indirect
407 >    // contributions from excluded pairs of atoms, but nothing else does:
408  
409 <    if (!initialized_) initialize();  
536 <    
537 <    set<NonBondedInteraction*>::iterator it;
409 >    if (idat.excluded) return;
410  
411 <    for (it = interactions_[ *(idat.atypes) ].begin();
412 <         it != interactions_[ *(idat.atypes) ].end(); ++it){
413 <      if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
414 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSkipCorrection(idat);
415 <      }
416 <    }
411 >    if ((iHash & LJ_PAIR) != 0)             lj_->calcForce(idat);
412 >    if ((iHash & GB_PAIR) != 0)             gb_->calcForce(idat);
413 >    if ((iHash & STICKY_PAIR) != 0)         sticky_->calcForce(idat);
414 >    if ((iHash & MORSE_PAIR) != 0)          morse_->calcForce(idat);
415 >    if ((iHash & REPULSIVEPOWER_PAIR) != 0) repulsivePower_->calcForce(idat);
416 >    if ((iHash & EAM_PAIR) != 0)            eam_->calcForce(idat);
417 >    if ((iHash & SC_PAIR) != 0)             sc_->calcForce(idat);
418 >    if ((iHash & MAW_PAIR) != 0)            maw_->calcForce(idat);
419 >
420 >    // set<NonBondedInteraction*>::iterator it;
421 >
422 >    // for (it = interactions_[ idat.atypes ].begin();
423 >    //      it != interactions_[ idat.atypes ].end(); ++it) {
424 >
425 >    //   // electrostatics still has to worry about indirect
426 >    //   // contributions from excluded pairs of atoms:
427 >
428 >    //   if (!idat.excluded || (*it)->getFamily() == ELECTROSTATIC_FAMILY) {
429 >    //     (*it)->calcForce(idat);
430 >    //   }
431 >    // }
432      
433      return;    
434    }
# Line 550 | Line 437 | namespace OpenMD {
437  
438      if (!initialized_) initialize();
439      
440 <    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
554 <    set<NonBondedInteraction*>::iterator it;
440 >    int& iHash = iHash_[ make_pair(sdat.atype, sdat.atype) ];
441  
442 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
443 <      if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
444 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(sdat);
445 <      }
446 <    }
442 >    if ((iHash & ELECTROSTATIC_PAIR) != 0) electrostatic_->calcSelfCorrection(sdat);
443 >
444 >
445 >    // pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
446 >    // set<NonBondedInteraction*>::iterator it;
447 >
448 >    // for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
449 >    //   if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
450 >    //     dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(sdat);
451 >    //   }
452 >    // }
453        
454      return;    
455    }
456  
457    RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
458      if (!initialized_) initialize();
459 <    
459 >
460      AtomType* atype = typeMap_[*atid];
461  
462      pair<AtomType*, AtomType*> key = make_pair(atype, atype);

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