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root/OpenMD/branches/development/src/nonbonded/InteractionManager.cpp
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Comparing branches/development/src/nonbonded/InteractionManager.cpp (file contents):
Revision 1505 by gezelter, Sun Oct 3 22:18:59 2010 UTC vs.
Revision 1532 by gezelter, Wed Dec 29 19:59:21 2010 UTC

# Line 44 | Line 44 | namespace OpenMD {
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_;
53 +
54 +  LJ* InteractionManager::lj_ = new LJ();
55 +  GB* InteractionManager::gb_ = new GB();
56 +  Sticky* InteractionManager::sticky_ = new Sticky();
57 +  Morse* InteractionManager::morse_ = new Morse();
58 +  EAM* InteractionManager::eam_ = new EAM();
59 +  SC* InteractionManager::sc_ = new SC();
60 +  Electrostatic* InteractionManager::electrostatic_ = new Electrostatic();
61 +  MAW* InteractionManager::maw_ = new MAW();
62 +  SwitchingFunction* InteractionManager::switcher_ = new SwitchingFunction();
63  
64    InteractionManager* InteractionManager::Instance() {
65      if (!_instance) {
# Line 58 | Line 70 | namespace OpenMD {
70  
71    void InteractionManager::initialize() {
72      
61 –    lj_ = new LJ();
62 –    gb_ = new GB();
63 –    sticky_ = new Sticky();
64 –    eam_ = new EAM();
65 –    sc_ = new SC();
66 –    morse_ = new Morse();
67 –    electrostatic_ = new Electrostatic();
68 –
73      lj_->setForceField(forceField_);
74      gb_->setForceField(forceField_);
75      sticky_->setForceField(forceField_);
# Line 73 | Line 77 | namespace OpenMD {
77      sc_->setForceField(forceField_);
78      morse_->setForceField(forceField_);
79      electrostatic_->setForceField(forceField_);
80 +    maw_->setForceField(forceField_);
81  
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 +
101      ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
102      ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
103      AtomType* atype1;
# Line 209 | Line 233 | namespace OpenMD {
233            interactions_[key].insert(sc_);
234            metExplicit = true;
235          }
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 +        }        
257        }
258      }
259      
# Line 279 | Line 324 | namespace OpenMD {
324      return;    
325    }
326  
327 <  void InteractionManager::doPair(int *atid1, int *atid2, RealType *d, RealType *r, RealType *r2, RealType *rcut, RealType *sw, RealType *vdwMult,RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *A1, RealType *A2, RealType *t1, RealType *t2, RealType *rho1, RealType *rho2, RealType *dfrho1, RealType *dfrho2, RealType *fshift1, RealType *fshift2){
327 >  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){
328      
329      if (!initialized_) initialize();
330      
# Line 292 | Line 337 | namespace OpenMD {
337      idat.r2 = *r2;
338      idat.rcut = *rcut;
339      idat.sw = *sw;
340 <    idat.vdwMult = *vdwMult;
341 <    idat.electroMult = *electroMult;
340 >    idat.vdwMult = vdwScale_[*topoDist];
341 >    idat.electroMult = electrostaticScale_[*topoDist];
342      idat.pot = *pot;
343      idat.vpair = *vpair;
344      idat.f1 = Vector3d(f1);
# Line 418 | Line 463 | namespace OpenMD {
463      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
464        cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(atype, atype));  
465      return cutoff;    
466 +  }
467 +
468 +  RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) {
469 +    if (!initialized_) initialize();
470 +    
471 +    pair<AtomType*, AtomType*> key = make_pair(atype, atype);
472 +    set<NonBondedInteraction*>::iterator it;
473 +    RealType cutoff = 0.0;
474 +    
475 +    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
476 +      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(atype, atype));  
477 +    return cutoff;    
478 +  }
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  
491   } //end namespace OpenMD
# Line 430 | Line 498 | extern "C" {
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) {
# Line 438 | Line 508 | extern "C" {
508                                                               rho_i_at_j,  
509                                                               rho_j_at_i);
510    }
511 <  void fortranDoPreforce(int *atid, RealType *rho, RealType *frho,
511 >  void fortranDoPreForce(int *atid, RealType *rho, RealType *frho,
512                           RealType *dfrhodrho) {  
513      
514      return OpenMD::InteractionManager::Instance()->doPreForce(atid, rho, frho,
# Line 446 | Line 516 | extern "C" {
516    }
517    
518    void fortranDoPair(int *atid1, int *atid2, RealType *d, RealType *r,
519 <                     RealType *r2, RealType *rcut, RealType *sw,
520 <                     RealType *vdwMult, RealType *electroMult, RealType *pot,
451 <                     RealType *vpair, RealType *f1, RealType *eFrame1,
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,
459 <                                                          vdwMult, electroMult,
527 >                                                          r2, rcut, sw, topoDist,
528                                                            pot, vpair, f1,
529                                                            eFrame1, eFrame2,
530                                                            A1, A2, t1, t2, rho1,
# Line 493 | Line 561 | extern "C" {
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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