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root/OpenMD/trunk/src/nonbonded/InteractionManager.cpp
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Comparing trunk/src/nonbonded/InteractionManager.cpp (file contents):
Revision 1925 by gezelter, Wed Aug 7 15:24:16 2013 UTC vs.
Revision 2005 by gezelter, Wed Jun 11 18:37:56 2014 UTC

# Line 90 | Line 90 | namespace OpenMD {
90  
91      ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
92      int nTypes = atomTypes->size();
93 +    sHash_.resize(nTypes);
94      iHash_.resize(nTypes);
95      interactions_.resize(nTypes);
96      ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
# Line 115 | Line 116 | namespace OpenMD {
116      set<AtomType*>::iterator at;
117  
118      for (at = atypes.begin(); at != atypes.end(); ++at) {
119 <    
119 <      //for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
120 <      //   atype1 = atomTypes->nextType(i1)) {
121 <      
119 >          
120        atype1 = *at;
121        atid1 = atype1->getIdent();
122        iHash_[atid1].resize(nTypes);
# Line 135 | Line 133 | namespace OpenMD {
133          painCave.isFatal = 0;
134          simError();                
135        }
136 +          
137 +      if (atype1->isLennardJones()) {
138 +        sHash_[atid1] |= LJ_INTERACTION;
139 +      }
140 +      if (atype1->isElectrostatic()) {
141 +        sHash_[atid1] |= ELECTROSTATIC_INTERACTION;
142 +      }
143 +      if (atype1->isSticky()) {
144 +        sHash_[atid1] |= STICKY_INTERACTION;
145 +      }
146 +      if (atype1->isStickyPower()) {
147 +        sHash_[atid1] |= STICKY_INTERACTION;
148 +      }
149 +      if (atype1->isEAM()) {      
150 +        sHash_[atid1] |= EAM_INTERACTION;
151 +      }
152 +      if (atype1->isSC()) {
153 +        sHash_[atid1] |= SC_INTERACTION;
154 +      }
155 +      if (atype1->isGayBerne()) {
156 +        sHash_[atid1] |= GB_INTERACTION;
157 +      }
158      }
139 –    
159      // Now, iterate over all known types and add to the interaction map:
160      
161      map<int, AtomType*>::iterator it1, it2;
# Line 152 | Line 171 | namespace OpenMD {
171          
172          if (atype1->isLennardJones() && atype2->isLennardJones()) {
173            interactions_[atid1][atid2].insert(lj_);
174 <          iHash_[atid1][atid2] |= LJ_PAIR;
174 >          iHash_[atid1][atid2] |= LJ_INTERACTION;
175          }
176          if (atype1->isElectrostatic() && atype2->isElectrostatic() ) {
177            interactions_[atid1][atid2].insert(electrostatic_);
178 <          iHash_[atid1][atid2] |= ELECTROSTATIC_PAIR;
178 >          iHash_[atid1][atid2] |= ELECTROSTATIC_INTERACTION;
179          }
180          if (atype1->isSticky() && atype2->isSticky() ) {
181            interactions_[atid1][atid2].insert(sticky_);
182 <          iHash_[atid1][atid2] |= STICKY_PAIR;
182 >          iHash_[atid1][atid2] |= STICKY_INTERACTION;
183          }
184          if (atype1->isStickyPower() && atype2->isStickyPower() ) {
185            interactions_[atid1][atid2].insert(sticky_);
186 <          iHash_[atid1][atid2] |= STICKY_PAIR;
186 >          iHash_[atid1][atid2] |= STICKY_INTERACTION;
187          }
188          if (atype1->isEAM() && atype2->isEAM() ) {
189            interactions_[atid1][atid2].insert(eam_);
190 <          iHash_[atid1][atid2] |= EAM_PAIR;
190 >          iHash_[atid1][atid2] |= EAM_INTERACTION;
191          }
192          if (atype1->isSC() && atype2->isSC() ) {
193            interactions_[atid1][atid2].insert(sc_);
194 <          iHash_[atid1][atid2] |= SC_PAIR;
194 >          iHash_[atid1][atid2] |= SC_INTERACTION;
195          }
196          if (atype1->isGayBerne() && atype2->isGayBerne() ) {
197            interactions_[atid1][atid2].insert(gb_);
198 <          iHash_[atid1][atid2] |= GB_PAIR;
198 >          iHash_[atid1][atid2] |= GB_INTERACTION;
199          }
200          if ((atype1->isGayBerne() && atype2->isLennardJones())
201              || (atype1->isLennardJones() && atype2->isGayBerne())) {
202            interactions_[atid1][atid2].insert(gb_);
203 <          iHash_[atid1][atid2] |= GB_PAIR;
203 >          iHash_[atid1][atid2] |= GB_INTERACTION;
204          }
205          
206          // look for an explicitly-set non-bonded interaction type using the
# Line 207 | Line 226 | namespace OpenMD {
226                }
227              }
228              interactions_[atid1][atid2].insert(lj_);
229 <            iHash_[atid1][atid2] |= LJ_PAIR;
229 >            iHash_[atid1][atid2] |= LJ_INTERACTION;
230              vdwExplicit = true;
231            }
232            
# Line 234 | Line 253 | namespace OpenMD {
253                }
254              }
255              interactions_[atid1][atid2].insert(morse_);
256 <            iHash_[atid1][atid2] |= MORSE_PAIR;
256 >            iHash_[atid1][atid2] |= MORSE_INTERACTION;
257              vdwExplicit = true;
258            }
259  
# Line 261 | Line 280 | namespace OpenMD {
280                }
281              }
282              interactions_[atid1][atid2].insert(repulsivePower_);
283 <            iHash_[atid1][atid2] |= REPULSIVEPOWER_PAIR;
283 >            iHash_[atid1][atid2] |= REPULSIVEPOWER_INTERACTION;
284              vdwExplicit = true;
285            }
286            
# Line 279 | Line 298 | namespace OpenMD {
298                }
299              }
300              interactions_[atid1][atid2].insert(eam_);
301 <            iHash_[atid1][atid2] |= EAM_PAIR;
301 >            iHash_[atid1][atid2] |= EAM_INTERACTION;
302              metExplicit = true;
303            }
304            
# Line 306 | Line 325 | namespace OpenMD {
325                }
326              }
327              interactions_[atid1][atid2].insert(sc_);
328 <            iHash_[atid1][atid2] |= SC_PAIR;
328 >            iHash_[atid1][atid2] |= SC_INTERACTION;
329              metExplicit = true;
330            }
331            
# Line 333 | Line 352 | namespace OpenMD {
352                }
353              }
354              interactions_[atid1][atid2].insert(maw_);
355 <            iHash_[atid1][atid2] |= MAW_PAIR;
355 >            iHash_[atid1][atid2] |= MAW_INTERACTION;
356              vdwExplicit = true;
357            }        
358          }
# Line 352 | Line 371 | namespace OpenMD {
371        atid1 = atype1->getIdent();
372        for (jt = it; jt != simTypes.end(); ++jt) {
373          atype2 = (*jt);
374 <        atid1 = atype1->getIdent();
374 >        atid2 = atype2->getIdent();
375          
376          if (interactions_[atid1][atid2].size() == 0) {
377            sprintf( painCave.errMsg,
# Line 385 | Line 404 | namespace OpenMD {
404  
405      int& iHash = iHash_[idat.atid1][idat.atid2];
406  
407 <    if ((iHash & EAM_PAIR) != 0) eam_->calcDensity(idat);
408 <    if ((iHash & SC_PAIR) != 0)  sc_->calcDensity(idat);
407 >    if ((iHash & EAM_INTERACTION) != 0) eam_->calcDensity(idat);
408 >    if ((iHash & SC_INTERACTION) != 0)  sc_->calcDensity(idat);
409  
410      // set<NonBondedInteraction*>::iterator it;
411  
# Line 404 | Line 423 | namespace OpenMD {
423  
424      if (!initialized_) initialize();
425      
426 <    int& iHash = iHash_[sdat.atid][sdat.atid];
426 >    int& sHash = sHash_[sdat.atid];
427  
428 <    if ((iHash & EAM_PAIR) != 0) eam_->calcFunctional(sdat);
429 <    if ((iHash & SC_PAIR) != 0)  sc_->calcFunctional(sdat);
428 >    if ((sHash & EAM_INTERACTION) != 0) eam_->calcFunctional(sdat);
429 >    if ((sHash & SC_INTERACTION) != 0)  sc_->calcFunctional(sdat);
430  
431      // set<NonBondedInteraction*>::iterator it;
432      
# Line 426 | Line 445 | namespace OpenMD {
445  
446      int& iHash = iHash_[idat.atid1][idat.atid2];
447  
448 <    if ((iHash & ELECTROSTATIC_PAIR) != 0) electrostatic_->calcForce(idat);
448 >    if ((iHash & ELECTROSTATIC_INTERACTION) != 0) electrostatic_->calcForce(idat);
449        
450      // electrostatics still has to worry about indirect
451      // contributions from excluded pairs of atoms, but nothing else does:
452  
453      if (idat.excluded) return;
454  
455 <    if ((iHash & LJ_PAIR) != 0)             lj_->calcForce(idat);
456 <    if ((iHash & GB_PAIR) != 0)             gb_->calcForce(idat);
457 <    if ((iHash & STICKY_PAIR) != 0)         sticky_->calcForce(idat);
458 <    if ((iHash & MORSE_PAIR) != 0)          morse_->calcForce(idat);
459 <    if ((iHash & REPULSIVEPOWER_PAIR) != 0) repulsivePower_->calcForce(idat);
460 <    if ((iHash & EAM_PAIR) != 0)            eam_->calcForce(idat);
461 <    if ((iHash & SC_PAIR) != 0)             sc_->calcForce(idat);
462 <    if ((iHash & MAW_PAIR) != 0)            maw_->calcForce(idat);
455 >    if ((iHash & LJ_INTERACTION) != 0)             lj_->calcForce(idat);
456 >    if ((iHash & GB_INTERACTION) != 0)             gb_->calcForce(idat);
457 >    if ((iHash & STICKY_INTERACTION) != 0)         sticky_->calcForce(idat);
458 >    if ((iHash & MORSE_INTERACTION) != 0)          morse_->calcForce(idat);
459 >    if ((iHash & REPULSIVEPOWER_INTERACTION) != 0) repulsivePower_->calcForce(idat);
460 >    if ((iHash & EAM_INTERACTION) != 0)            eam_->calcForce(idat);
461 >    if ((iHash & SC_INTERACTION) != 0)             sc_->calcForce(idat);
462 >    if ((iHash & MAW_INTERACTION) != 0)            maw_->calcForce(idat);
463  
464      // set<NonBondedInteraction*>::iterator it;
465  
# Line 462 | Line 481 | namespace OpenMD {
481  
482      if (!initialized_) initialize();
483      
484 <    int& iHash = iHash_[sdat.atid][sdat.atid];
484 >    int& sHash = sHash_[sdat.atid];
485  
486 <    if ((iHash & ELECTROSTATIC_PAIR) != 0) electrostatic_->calcSelfCorrection(sdat);
486 >    if ((sHash & ELECTROSTATIC_INTERACTION) != 0) electrostatic_->calcSelfCorrection(sdat);
487  
488      // set<NonBondedInteraction*>::iterator it;
489  

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