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Comparing branches/development/src/nonbonded/InteractionManager.cpp (file contents):
Revision 1536 by gezelter, Wed Jan 5 14:49:05 2011 UTC vs.
Revision 1586 by gezelter, Tue Jun 21 06:34:35 2011 UTC

# Line 40 | Line 40
40   */
41  
42   #include "nonbonded/InteractionManager.hpp"
43 – #include "UseTheForce/doForces_interface.h"
43  
44   namespace OpenMD {
45  
46 <  InteractionManager* InteractionManager::_instance = NULL;
48 <  SimInfo* InteractionManager::info_ = NULL;
49 <  bool InteractionManager::initialized_ = false;
46 >  InteractionManager::InteractionManager() {
47  
48 <  RealType InteractionManager::rCut_ = 0.0;
49 <  RealType InteractionManager::rSwitch_ = 0.0;
50 <  RealType InteractionManager::skinThickness_ = 0.0;
51 <  RealType InteractionManager::listRadius_ = 0.0;
52 <  CutoffMethod InteractionManager::cutoffMethod_ = SHIFTED_FORCE;
53 <  SwitchingFunctionType InteractionManager::sft_ = cubic;
54 <  RealType InteractionManager::vdwScale_[4] = {1.0, 0.0, 0.0, 0.0};
55 <  RealType InteractionManager::electrostaticScale_[4] = {1.0, 0.0, 0.0, 0.0};
56 <
57 <  map<int, AtomType*> InteractionManager::typeMap_;
61 <  map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > InteractionManager::interactions_;
62 <
63 <  LJ* InteractionManager::lj_ = new LJ();
64 <  GB* InteractionManager::gb_ = new GB();
65 <  Sticky* InteractionManager::sticky_ = new Sticky();
66 <  Morse* InteractionManager::morse_ = new Morse();
67 <  EAM* InteractionManager::eam_ = new EAM();
68 <  SC* InteractionManager::sc_ = new SC();
69 <  Electrostatic* InteractionManager::electrostatic_ = new Electrostatic();
70 <  MAW* InteractionManager::maw_ = new MAW();
71 <  SwitchingFunction* InteractionManager::switcher_ = new SwitchingFunction();
72 <
73 <  InteractionManager* InteractionManager::Instance() {
74 <    if (!_instance) {
75 <      _instance = new InteractionManager();
76 <    }
77 <    return _instance;
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() {
# Line 87 | Line 67 | namespace OpenMD {
67      eam_->setForceField(forceField_);
68      sc_->setForceField(forceField_);
69      morse_->setForceField(forceField_);
70 +    electrostatic_->setSimInfo(info_);
71      electrostatic_->setForceField(forceField_);
72      maw_->setForceField(forceField_);
92 –
93 –    ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
94 –
95 –    // Force fields can set options on how to scale van der Waals and electrostatic
96 –    // interactions for atoms connected via bonds, bends and torsions
97 –    // in this case the topological distance between atoms is:
98 –    // 0 = topologically unconnected
99 –    // 1 = bonded together
100 –    // 2 = connected via a bend
101 –    // 3 = connected via a torsion
102 –
103 –    vdwScale_[0] = 1.0;
104 –    vdwScale_[1] = fopts.getvdw12scale();
105 –    vdwScale_[2] = fopts.getvdw13scale();
106 –    vdwScale_[3] = fopts.getvdw14scale();
107 –
108 –    electrostaticScale_[0] = 1.0;
109 –    electrostaticScale_[1] = fopts.getelectrostatic12scale();
110 –    electrostaticScale_[2] = fopts.getelectrostatic13scale();
111 –    electrostaticScale_[3] = fopts.getelectrostatic14scale();    
73  
74      ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
75      ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
# Line 281 | Line 242 | namespace OpenMD {
242      }
243      
244      
245 <    // make sure every pair of atom types in this simulation has a
246 <    // non-bonded interaction:
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 = simTypes.begin(); jt != simTypes.end(); ++jt) {
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  
307 –    setupCutoffs();
308 –    setupSwitching();
309 –    setupNeighborlists();
310 –
311 –    int ljsp = cutoffMethod_ == SHIFTED_POTENTIAL ? 1 : 0;
312 –    int ljsf = cutoffMethod_ == SHIFTED_FORCE ? 1 : 0;
313 –    notifyFortranCutoffs(&rCut_, &rSwitch_, &ljsp, &ljsf);
314 –    notifyFortranSkinThickness(&skinThickness_);
315 –
270      initialized_ = true;
271    }
318 –  
319 –  /**
320 –   * setupCutoffs
321 –   *
322 –   * Sets the values of cutoffRadius and cutoffMethod
323 –   *
324 –   * cutoffRadius : realType
325 –   *  If the cutoffRadius was explicitly set, use that value.
326 –   *  If the cutoffRadius was not explicitly set:
327 –   *      Are there electrostatic atoms?  Use 12.0 Angstroms.
328 –   *      No electrostatic atoms?  Poll the atom types present in the
329 –   *      simulation for suggested cutoff values (e.g. 2.5 * sigma).
330 –   *      Use the maximum suggested value that was found.
331 –   *
332 –   * cutoffMethod : (one of HARD, SWITCHED, SHIFTED_FORCE, SHIFTED_POTENTIAL)
333 –   *      If cutoffMethod was explicitly set, use that choice.
334 –   *      If cutoffMethod was not explicitly set, use SHIFTED_FORCE
335 –   */
336 –  void InteractionManager::setupCutoffs() {
337 –    
338 –    Globals* simParams_ = info_->getSimParams();
339 –    
340 –    if (simParams_->haveCutoffRadius()) {
341 –      rCut_ = simParams_->getCutoffRadius();
342 –    } else {      
343 –      if (info_->usesElectrostaticAtoms()) {
344 –        sprintf(painCave.errMsg,
345 –                "InteractionManager::setupCutoffs: No value was set for the cutoffRadius.\n"
346 –                "\tOpenMD will use a default value of 12.0 angstroms"
347 –                "\tfor the cutoffRadius.\n");
348 –        painCave.isFatal = 0;
349 –        painCave.severity = OPENMD_INFO;
350 –        simError();
351 –        rCut_ = 12.0;
352 –      } else {
353 –        RealType thisCut;
354 –        set<AtomType*>::iterator i;
355 –        set<AtomType*> atomTypes;
356 –        atomTypes = info_->getSimulatedAtomTypes();        
357 –        for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
358 –          thisCut = getSuggestedCutoffRadius((*i));
359 –          rCut_ = max(thisCut, rCut_);
360 –        }
361 –        sprintf(painCave.errMsg,
362 –                "InteractionManager::setupCutoffs: No value was set for the cutoffRadius.\n"
363 –                "\tOpenMD will use %lf angstroms.\n",
364 –                rCut_);
365 –        painCave.isFatal = 0;
366 –        painCave.severity = OPENMD_INFO;
367 –        simError();
368 –      }            
369 –    }
272  
273 <    map<string, CutoffMethod> stringToCutoffMethod;
274 <    stringToCutoffMethod["HARD"] = HARD;
275 <    stringToCutoffMethod["SWITCHED"] = SWITCHED;
374 <    stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL;    
375 <    stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE;
376 <  
377 <    if (simParams_->haveCutoffMethod()) {
378 <      string cutMeth = toUpperCopy(simParams_->getCutoffMethod());
379 <      map<string, CutoffMethod>::iterator i;
380 <      i = stringToCutoffMethod.find(cutMeth);
381 <      if (i == stringToCutoffMethod.end()) {
382 <        sprintf(painCave.errMsg,
383 <                "InteractionManager::setupCutoffs: Could not find chosen cutoffMethod %s\n"
384 <                "\tShould be one of: "
385 <                "HARD, SWITCHED, SHIFTED_POTENTIAL, or SHIFTED_FORCE\n",
386 <                cutMeth.c_str());
387 <        painCave.isFatal = 1;
388 <        painCave.severity = OPENMD_ERROR;
389 <        simError();
390 <      } else {
391 <        cutoffMethod_ = i->second;
392 <      }
393 <    } else {
394 <      sprintf(painCave.errMsg,
395 <              "InteractionManager::setupCutoffs: No value was set for the cutoffMethod.\n"
396 <              "\tOpenMD will use SHIFTED_FORCE.\n");
397 <        painCave.isFatal = 0;
398 <        painCave.severity = OPENMD_INFO;
399 <        simError();
400 <        cutoffMethod_ = SHIFTED_FORCE;        
401 <    }
273 >  void InteractionManager::setCutoffRadius(RealType rcut) {
274 >    electrostatic_->setCutoffRadius(rcut);
275 >    eam_->setCutoffRadius(rcut);
276    }
277  
278 <
279 <  /**
406 <   * setupSwitching
407 <   *
408 <   * Sets the values of switchingRadius and
409 <   *  If the switchingRadius was explicitly set, use that value (but check it)
410 <   *  If the switchingRadius was not explicitly set: use 0.85 * cutoffRadius_
411 <   */
412 <  void InteractionManager::setupSwitching() {
413 <    Globals* simParams_ = info_->getSimParams();
414 <
415 <    if (simParams_->haveSwitchingRadius()) {
416 <      rSwitch_ = simParams_->getSwitchingRadius();
417 <      if (rSwitch_ > rCut_) {        
418 <        sprintf(painCave.errMsg,
419 <                "InteractionManager::setupSwitching: switchingRadius (%f) is larger than cutoffRadius(%f)\n",
420 <                rSwitch_, rCut_);
421 <        painCave.isFatal = 1;
422 <        painCave.severity = OPENMD_ERROR;
423 <        simError();
424 <      }
425 <    } else {      
426 <      rSwitch_ = 0.85 * rCut_;
427 <      sprintf(painCave.errMsg,
428 <              "InteractionManager::setupSwitching: No value was set for the switchingRadius.\n"
429 <              "\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n"
430 <              "\tswitchingRadius = %f. for this simulation\n", rSwitch_);
431 <      painCave.isFatal = 0;
432 <      painCave.severity = OPENMD_WARNING;
433 <      simError();
434 <    }          
435 <    
436 <    if (simParams_->haveSwitchingFunctionType()) {
437 <      string funcType = simParams_->getSwitchingFunctionType();
438 <      toUpper(funcType);
439 <      if (funcType == "CUBIC") {
440 <        sft_ = cubic;
441 <      } else {
442 <        if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
443 <          sft_ = fifth_order_poly;
444 <        } else {
445 <          // throw error        
446 <          sprintf( painCave.errMsg,
447 <                   "InteractionManager::setupSwitching : Unknown switchingFunctionType. (Input file specified %s .)\n"
448 <                   "\tswitchingFunctionType must be one of: "
449 <                   "\"cubic\" or \"fifth_order_polynomial\".",
450 <                   funcType.c_str() );
451 <          painCave.isFatal = 1;
452 <          painCave.severity = OPENMD_ERROR;
453 <          simError();
454 <        }          
455 <      }
456 <    }
457 <
458 <    switcher_->setSwitchType(sft_);
459 <    switcher_->setSwitch(rSwitch_, rCut_);
278 >  void InteractionManager::setSwitchingRadius(RealType rswitch) {
279 >    electrostatic_->setSwitchingRadius(rswitch);
280    }
461 –
462 –  /**
463 –   * setupNeighborlists
464 –   *
465 –   *  If the skinThickness was explicitly set, use that value (but check it)
466 –   *  If the skinThickness was not explicitly set: use 1.0 angstroms
467 –   */
468 –  void InteractionManager::setupNeighborlists() {  
469 –
470 –    Globals* simParams_ = info_->getSimParams();    
281    
282 <    if (simParams_->haveSkinThickness()) {
473 <      skinThickness_ = simParams_->getSkinThickness();
474 <    } else {      
475 <      skinThickness_ = 1.0;
476 <      sprintf(painCave.errMsg,
477 <              "InteractionManager::setupNeighborlists: No value was set for the skinThickness.\n"
478 <              "\tOpenMD will use a default value of %f Angstroms\n"
479 <              "\tfor this simulation\n", skinThickness_);
480 <      painCave.severity = OPENMD_INFO;
481 <      painCave.isFatal = 0;
482 <      simError();
483 <    }            
484 <
485 <    listRadius_ = rCut_ + skinThickness_;
486 <  }
487 <
488 <
489 <  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 <          
493 <    DensityData ddat;
494 <
495 <    ddat.atype1 = typeMap_[*atid1];
496 <    ddat.atype2 = typeMap_[*atid2];
497 <    ddat.rij = *rij;
498 <    ddat.rho_i_at_j = *rho_i_at_j;
499 <    ddat.rho_j_at_i = *rho_j_at_i;
500 <
501 <    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;
518 <
519 <    fdat.atype = typeMap_[*atid];
520 <    fdat.rho = *rho;
521 <    fdat.frho = *frho;
522 <    fdat.dfrhodrho = *dfrhodrho;
523 <
524 <    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 *sw, int *topoDist, RealType *A1, RealType *A2, RealType *eFrame1, RealType *eFrame2, RealType *vpair, RealType *pot, RealType  *f1, 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 <    
540 <    InteractionData idat;
541 <    
542 <    idat.atype1 = typeMap_[*atid1];
543 <    idat.atype2 = typeMap_[*atid2];
544 <    idat.d = Vector3d(d);
545 <    idat.rij = *r;
546 <    idat.r2 = *r2;
547 <    idat.sw = *sw;
548 <    idat.vdwMult = vdwScale_[*topoDist];
549 <    idat.electroMult = electrostaticScale_[*topoDist];
550 <    for (int i = 0; i < 4; i++) {
551 <      idat.vpair[i] = vpair[i];
552 <      idat.pot[i] = pot[i];
553 <    }
554 <    idat.f1 = Vector3d(f1[0], f1[1], f1[2]);
555 <    idat.eFrame1 = Mat3x3d(eFrame1);
556 <    idat.eFrame2 = Mat3x3d(eFrame2);
557 <    idat.A1 = RotMat3x3d(A1);
558 <    idat.A2 = RotMat3x3d(A2);
559 <    idat.t1 = Vector3d(t1);
560 <    idat.t2 = Vector3d(t2);
561 <    idat.rho1 = *rho1;
562 <    idat.rho2 = *rho2;
563 <    idat.dfrho1 = *dfrho1;
564 <    idat.dfrho2 = *dfrho2;
565 <    idat.fshift1 = *fshift1;
566 <    idat.fshift2 = *fshift2;
567 <
568 <    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      
574 –    for (int i = 0; i < 4; i++) {
575 –      vpair[i] = idat.vpair[i];
576 –      pot[i] = idat.pot[i];
577 –    }
578 –
579 –    for (int i = 0; i < 3; i++) {
580 –      f1[i] = idat.f1[i];
581 –      t1[i] = idat.t1[i];
582 –      t2[i] = idat.t2[i];
583 –    }
584 –
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();
591 <    
592 <    SkipCorrectionData skdat;
593 <    
594 <    skdat.atype1 = typeMap_[*atid1];
595 <    skdat.atype2 = typeMap_[*atid2];
596 <    skdat.d = Vector3d(d);
597 <    skdat.rij = *r;
598 <    skdat.skippedCharge1 = *skippedCharge1;
599 <    skdat.skippedCharge2 = *skippedCharge2;
600 <    skdat.sw = *sw;
601 <    skdat.electroMult = *electroMult;
602 <    for (int i = 0; i < 4; i++) {
603 <      skdat.vpair[i] = vpair[i];
604 <      skdat.pot[i] = pot[i];
605 <    }
606 <    skdat.f1 = Vector3d(f1);
607 <    skdat.eFrame1 = Mat3x3d(eFrame1);
608 <    skdat.eFrame2 = Mat3x3d(eFrame2);
609 <    skdat.t1 = Vector3d(t1);
610 <    skdat.t2 = Vector3d(t2);
329 >    if (!initialized_) initialize();  
330  
612 –    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      
621 –    for (int i = 0; i < 4; i++) {
622 –      vpair[i] = skdat.vpair[i];
623 –      pot[i] = skdat.pot[i];
624 –    }
625 –
626 –    for (int i = 0; i < 3; i++) {
627 –      f1[i] = skdat.f1[i];
628 –      t1[i] = skdat.t1[i];
629 –      t2[i] = skdat.t2[i];
630 –    }
631 –
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;
640 <    
641 <    scdat.atype = typeMap_[*atid];
642 <    scdat.eFrame = Mat3x3d(eFrame);
643 <    scdat.skippedCharge = *skippedCharge;
644 <    for (int i = 0; i < 4; i++){
645 <      scdat.pot[i] = pot[i];
646 <    }    
647 <    scdat.t = Vector3d(t);
648 <
649 <    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        
658 –    t[0] = scdat.t.x();
659 –    t[1] = scdat.t.y();
660 –    t[2] = scdat.t.z();
661 –
356      return;    
357    }
358  
665 –
359    RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
360      if (!initialized_) initialize();
361      
# Line 673 | 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 685 | 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    }
691 –
692 –  void InteractionManager::getSwitch(RealType *r2, RealType *sw, RealType *dswdr, RealType *r,
693 –                                     int *in_switching_region) {
694 –    bool isr = switcher_->getSwitch( *r2 , *sw, *dswdr, *r);    
695 –    *in_switching_region = (int)isr;
696 –  }
697 –
384   } //end namespace OpenMD
699 –
700 – extern "C" {
701 –  
702 – #define fortranDoPrePair FC_FUNC(do_prepair, DO_PREPAIR)
703 – #define fortranDoPreForce FC_FUNC(do_preforce, DO_PREFORCE)
704 – #define fortranDoPair FC_FUNC(do_pair, DO_PAIR)
705 – #define fortranDoSkipCorrection FC_FUNC(do_skip_correction, DO_SKIP_CORRECTION)
706 – #define fortranDoSelfCorrection FC_FUNC(do_self_correction, DO_SELF_CORRECTION)
707 – #define fortranGetCutoff FC_FUNC(get_cutoff, GET_CUTOFF)
708 – #define fortranGetSwitch FC_FUNC(get_switch, GET_SWITCH)
709 –
710 –  void fortranDoPrePair(int *atid1, int *atid2, RealType *rij,
711 –                        RealType *rho_i_at_j, RealType *rho_j_at_i) {
712 –            
713 –    return OpenMD::InteractionManager::Instance()->doPrePair(atid1, atid2, rij,
714 –                                                             rho_i_at_j,  
715 –                                                             rho_j_at_i);
716 –  }
717 –  void fortranDoPreForce(int *atid, RealType *rho, RealType *frho,
718 –                         RealType *dfrhodrho) {  
719 –    
720 –    return OpenMD::InteractionManager::Instance()->doPreForce(atid, rho, frho,
721 –                                                              dfrhodrho);    
722 –  }
723 –  
724 –  void fortranDoPair(int *atid1, int *atid2, RealType *d, RealType *r, RealType *r2,
725 –                     RealType *sw, int *topoDist, RealType *A1, RealType *A2,
726 –                     RealType *eFrame1, RealType *eFrame2,
727 –                     RealType *vpair, RealType *pot,
728 –                     RealType *f1, RealType *t1, RealType *t2,
729 –                     RealType *rho1, RealType *rho2, RealType *dfrho1, RealType *dfrho2,
730 –                     RealType *fshift1, RealType *fshift2){
731 –    
732 –    return OpenMD::InteractionManager::Instance()->doPair(atid1, atid2, d, r, r2,
733 –                                                          sw, topoDist, A1, A2,
734 –                                                          eFrame1, eFrame2,
735 –                                                          vpair, pot,
736 –                                                          f1, t1, t2,
737 –                                                          rho1, rho2,
738 –                                                          dfrho1, dfrho2,
739 –                                                          fshift1, fshift2);
740 –  }
741 –  
742 –  void fortranDoSkipCorrection(int *atid1, int *atid2, RealType *d,
743 –                               RealType *r, RealType *skippedCharge1,
744 –                               RealType *skippedCharge2, RealType *sw,
745 –                               RealType *electroMult, RealType *pot,
746 –                               RealType *vpair, RealType *f1,
747 –                               RealType *eFrame1, RealType *eFrame2,
748 –                               RealType *t1, RealType *t2){
749 –    
750 –    return OpenMD::InteractionManager::Instance()->doSkipCorrection(atid1,
751 –                                                                    atid2, d,
752 –                                                                    r,
753 –                                                                    skippedCharge1,
754 –                                                                    skippedCharge2,
755 –                                                                    sw, electroMult, pot,
756 –                                                                    vpair, f1, eFrame1,
757 –                                                                    eFrame2, t1, t2);
758 –  }
759 –  
760 –  void fortranDoSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge,
761 –                               RealType *pot, RealType *t) {
762 –    
763 –    return OpenMD::InteractionManager::Instance()->doSelfCorrection(atid,
764 –                                                                    eFrame,
765 –                                                                    skippedCharge,
766 –                                                                    pot, t);
767 –  }
768 –  RealType fortranGetCutoff(int *atid) {    
769 –    return OpenMD::InteractionManager::Instance()->getSuggestedCutoffRadius(atid);
770 –  }
771 –
772 –  void fortranGetSwitch(RealType *r2, RealType *sw, RealType *dswdr, RealType *r,
773 –                        int *in_switching_region) {    
774 –    return OpenMD::InteractionManager::Instance()->getSwitch(r2, sw, dswdr, r,
775 –                                                             in_switching_region);
776 –  }  
777 – }

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