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Comparing branches/development/src/nonbonded/InteractionManager.cpp (file contents):
Revision 1535 by gezelter, Fri Dec 31 18:31:56 2010 UTC vs.
Revision 1583 by gezelter, Thu Jun 16 22:00:08 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] = {0.0, 0.0, 0.0, 0.0};
55 <  RealType InteractionManager::electrostaticScale_[4] = {0.0, 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 90 | Line 70 | namespace OpenMD {
70      electrostatic_->setForceField(forceField_);
71      maw_->setForceField(forceField_);
72  
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 = the atom itself
99 –    // 1 = bonded together
100 –    // 2 = connected via a bend
101 –    // 3 = connected via a torsion
102 –
103 –    vdwScale_[0] = 0.0;
104 –    vdwScale_[1] = fopts.getvdw12scale();
105 –    vdwScale_[2] = fopts.getvdw13scale();
106 –    vdwScale_[3] = fopts.getvdw14scale();
107 –
108 –    electrostaticScale_[0] = 0.0;
109 –    electrostaticScale_[1] = fopts.getelectrostatic12scale();
110 –    electrostaticScale_[2] = fopts.getelectrostatic13scale();
111 –    electrostaticScale_[3] = fopts.getelectrostatic14scale();    
112 –
73      ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
74      ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
75      AtomType* atype1;
# Line 281 | Line 241 | namespace OpenMD {
241      }
242      
243      
244 <    // make sure every pair of atom types in this simulation has a
245 <    // non-bonded interaction:
244 >    // Make sure every pair of atom types in this simulation has a
245 >    // non-bonded interaction.  If not, just inform the user.
246  
247      set<AtomType*> simTypes = info_->getSimulatedAtomTypes();
248      set<AtomType*>::iterator it, jt;
249 +
250      for (it = simTypes.begin(); it != simTypes.end(); ++it) {
251        atype1 = (*it);
252 <      for (jt = simTypes.begin(); jt != simTypes.end(); ++jt) {
252 >      for (jt = it; jt != simTypes.end(); ++jt) {
253          atype2 = (*jt);
254          key = make_pair(atype1, atype2);
255          
256          if (interactions_[key].size() == 0) {
257            sprintf( painCave.errMsg,
258 <                   "InteractionManager unable to find an appropriate non-bonded\n"
259 <                   "\tinteraction for atom types %s - %s\n",
258 >                   "InteractionManager could not find a matching non-bonded\n"
259 >                   "\tinteraction for atom types %s - %s\n"
260 >                   "\tProceeding without this interaction.\n",
261                     atype1->getName().c_str(), atype2->getName().c_str());
262            painCave.severity = OPENMD_INFO;
263 <          painCave.isFatal = 1;
263 >          painCave.isFatal = 0;
264            simError();
265          }
266        }
267      }
268  
307 –    setupCutoffs();
308 –    setupSwitching();
309 –    setupNeighborlists();
310 –    notifyFortranSkinThickness(&skinThickness_);
311 –
312 –    int ljsp = cutoffMethod_ == SHIFTED_POTENTIAL ? 1 : 0;
313 –    int ljsf = cutoffMethod_ == SHIFTED_FORCE ? 1 : 0;
314 –    notifyFortranCutoffs(&rCut_, &rSwitch_, &ljsp, &ljsf);
315 –
316 –    int isError;
317 –    initFortranFF(&isError);
318 –
269      initialized_ = true;
320 –  }
321 –  
322 –  /**
323 –   * setupCutoffs
324 –   *
325 –   * Sets the values of cutoffRadius and cutoffMethod
326 –   *
327 –   * cutoffRadius : realType
328 –   *  If the cutoffRadius was explicitly set, use that value.
329 –   *  If the cutoffRadius was not explicitly set:
330 –   *      Are there electrostatic atoms?  Use 12.0 Angstroms.
331 –   *      No electrostatic atoms?  Poll the atom types present in the
332 –   *      simulation for suggested cutoff values (e.g. 2.5 * sigma).
333 –   *      Use the maximum suggested value that was found.
334 –   *
335 –   * cutoffMethod : (one of HARD, SWITCHED, SHIFTED_FORCE, SHIFTED_POTENTIAL)
336 –   *      If cutoffMethod was explicitly set, use that choice.
337 –   *      If cutoffMethod was not explicitly set, use SHIFTED_FORCE
338 –   */
339 –  void InteractionManager::setupCutoffs() {
340 –    
341 –    Globals* simParams_ = info_->getSimParams();
342 –    
343 –    if (simParams_->haveCutoffRadius()) {
344 –      rCut_ = simParams_->getCutoffRadius();
345 –    } else {      
346 –      if (info_->usesElectrostaticAtoms()) {
347 –        sprintf(painCave.errMsg,
348 –                "InteractionManager::setupCutoffs: No value was set for the cutoffRadius.\n"
349 –                "\tOpenMD will use a default value of 12.0 angstroms"
350 –                "\tfor the cutoffRadius.\n");
351 –        painCave.isFatal = 0;
352 –        painCave.severity = OPENMD_INFO;
353 –        simError();
354 –        rCut_ = 12.0;
355 –      } else {
356 –        RealType thisCut;
357 –        set<AtomType*>::iterator i;
358 –        set<AtomType*> atomTypes;
359 –        atomTypes = info_->getSimulatedAtomTypes();        
360 –        for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
361 –          thisCut = getSuggestedCutoffRadius((*i));
362 –          rCut_ = max(thisCut, rCut_);
363 –        }
364 –        sprintf(painCave.errMsg,
365 –                "InteractionManager::setupCutoffs: No value was set for the cutoffRadius.\n"
366 –                "\tOpenMD will use %lf angstroms.\n",
367 –                rCut_);
368 –        painCave.isFatal = 0;
369 –        painCave.severity = OPENMD_INFO;
370 –        simError();
371 –      }            
372 –    }
373 –
374 –    map<string, CutoffMethod> stringToCutoffMethod;
375 –    stringToCutoffMethod["HARD"] = HARD;
376 –    stringToCutoffMethod["SWITCHED"] = SWITCHED;
377 –    stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL;    
378 –    stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE;
379 –  
380 –    if (simParams_->haveCutoffMethod()) {
381 –      string cutMeth = toUpperCopy(simParams_->getCutoffMethod());
382 –      map<string, CutoffMethod>::iterator i;
383 –      i = stringToCutoffMethod.find(cutMeth);
384 –      if (i == stringToCutoffMethod.end()) {
385 –        sprintf(painCave.errMsg,
386 –                "InteractionManager::setupCutoffs: Could not find chosen cutoffMethod %s\n"
387 –                "\tShould be one of: "
388 –                "HARD, SWITCHED, SHIFTED_POTENTIAL, or SHIFTED_FORCE\n",
389 –                cutMeth.c_str());
390 –        painCave.isFatal = 1;
391 –        painCave.severity = OPENMD_ERROR;
392 –        simError();
393 –      } else {
394 –        cutoffMethod_ = i->second;
395 –      }
396 –    } else {
397 –      sprintf(painCave.errMsg,
398 –              "InteractionManager::setupCutoffs: No value was set for the cutoffMethod.\n"
399 –              "\tOpenMD will use SHIFTED_FORCE.\n");
400 –        painCave.isFatal = 0;
401 –        painCave.severity = OPENMD_INFO;
402 –        simError();
403 –        cutoffMethod_ = SHIFTED_FORCE;        
404 –    }
270    }
406 –
407 –
408 –  /**
409 –   * setupSwitching
410 –   *
411 –   * Sets the values of switchingRadius and
412 –   *  If the switchingRadius was explicitly set, use that value (but check it)
413 –   *  If the switchingRadius was not explicitly set: use 0.85 * cutoffRadius_
414 –   */
415 –  void InteractionManager::setupSwitching() {
416 –    Globals* simParams_ = info_->getSimParams();
417 –
418 –    if (simParams_->haveSwitchingRadius()) {
419 –      rSwitch_ = simParams_->getSwitchingRadius();
420 –      if (rSwitch_ > rCut_) {        
421 –        sprintf(painCave.errMsg,
422 –                "InteractionManager::setupSwitching: switchingRadius (%f) is larger than cutoffRadius(%f)\n",
423 –                rSwitch_, rCut_);
424 –        painCave.isFatal = 1;
425 –        painCave.severity = OPENMD_ERROR;
426 –        simError();
427 –      }
428 –    } else {      
429 –      rSwitch_ = 0.85 * rCut_;
430 –      sprintf(painCave.errMsg,
431 –              "InteractionManager::setupSwitching: No value was set for the switchingRadius.\n"
432 –              "\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n"
433 –              "\tswitchingRadius = %f. for this simulation\n", rSwitch_);
434 –      painCave.isFatal = 0;
435 –      painCave.severity = OPENMD_WARNING;
436 –      simError();
437 –    }          
438 –    
439 –    if (simParams_->haveSwitchingFunctionType()) {
440 –      string funcType = simParams_->getSwitchingFunctionType();
441 –      toUpper(funcType);
442 –      if (funcType == "CUBIC") {
443 –        sft_ = cubic;
444 –      } else {
445 –        if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
446 –          sft_ = fifth_order_poly;
447 –        } else {
448 –          // throw error        
449 –          sprintf( painCave.errMsg,
450 –                   "InteractionManager::setupSwitching : Unknown switchingFunctionType. (Input file specified %s .)\n"
451 –                   "\tswitchingFunctionType must be one of: "
452 –                   "\"cubic\" or \"fifth_order_polynomial\".",
453 –                   funcType.c_str() );
454 –          painCave.isFatal = 1;
455 –          painCave.severity = OPENMD_ERROR;
456 –          simError();
457 –        }          
458 –      }
459 –    }
460 –  }
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();    
271    
272 <    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 <
490 <  void InteractionManager::doPrePair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i){
272 >  void InteractionManager::doPrePair(InteractionData idat){
273      
274      if (!initialized_) initialize();
275 <          
494 <    DensityData ddat;
495 <
496 <    ddat.atype1 = typeMap_[*atid1];
497 <    ddat.atype2 = typeMap_[*atid2];
498 <    ddat.rij = *rij;
499 <    ddat.rho_i_at_j = *rho_i_at_j;
500 <    ddat.rho_j_at_i = *rho_j_at_i;
501 <
502 <    pair<AtomType*, AtomType*> key = make_pair(ddat.atype1, ddat.atype2);
275 >        
276      set<NonBondedInteraction*>::iterator it;
277  
278 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
278 >    for (it = interactions_[ idat.atypes ].begin();
279 >         it != interactions_[ idat.atypes ].end(); ++it){
280        if ((*it)->getFamily() == METALLIC_FAMILY) {
281 <        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(ddat);
281 >        dynamic_cast<MetallicInteraction*>(*it)->calcDensity(idat);
282        }
283      }
284      
285      return;    
286    }
287    
288 <  void InteractionManager::doPreForce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho){
288 >  void InteractionManager::doPreForce(SelfData sdat){
289  
290      if (!initialized_) initialize();
291 <          
292 <    FunctionalData fdat;
519 <
520 <    fdat.atype = typeMap_[*atid];
521 <    fdat.rho = *rho;
522 <    fdat.frho = *frho;
523 <    fdat.dfrhodrho = *dfrhodrho;
524 <
525 <    pair<AtomType*, AtomType*> key = make_pair(fdat.atype, fdat.atype);
291 >    
292 >    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
293      set<NonBondedInteraction*>::iterator it;
294      
295      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
296        if ((*it)->getFamily() == METALLIC_FAMILY) {
297 <        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(fdat);
297 >        dynamic_cast<MetallicInteraction*>(*it)->calcFunctional(sdat);
298        }
299      }
300      
301      return;    
302    }
303  
304 <  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){
304 >  void InteractionManager::doPair(InteractionData idat){
305      
306      if (!initialized_) initialize();
307 <    
541 <    InteractionData idat;
542 <    
543 <    idat.atype1 = typeMap_[*atid1];
544 <    idat.atype2 = typeMap_[*atid2];
545 <    idat.d = Vector3d(d);
546 <    idat.rij = *r;
547 <    idat.r2 = *r2;
548 <    idat.rcut = *rcut;
549 <    idat.sw = *sw;
550 <    idat.vdwMult = vdwScale_[*topoDist];
551 <    idat.electroMult = electrostaticScale_[*topoDist];
552 <    idat.pot = *pot;
553 <    idat.vpair = *vpair;
554 <    idat.f1 = Vector3d(f1);
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);
307 >  
308      set<NonBondedInteraction*>::iterator it;
309  
310 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
310 >    for (it = interactions_[ idat.atypes ].begin();
311 >         it != interactions_[ idat.atypes ].end(); ++it)
312        (*it)->calcForce(idat);
313      
574 –    f1[0] = idat.f1.x();
575 –    f1[1] = idat.f1.y();
576 –    f1[2] = idat.f1.z();
577 –    
578 –    t1[0] = idat.t1.x();
579 –    t1[1] = idat.t1.y();
580 –    t1[2] = idat.t1.z();
581 –    
582 –    t2[0] = idat.t2.x();
583 –    t2[1] = idat.t2.y();
584 –    t2[2] = idat.t2.z();
585 –
314      return;    
315    }
316  
317 <  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){
317 >  void InteractionManager::doSkipCorrection(InteractionData idat){
318  
319 <    if (!initialized_) initialize();
319 >    if (!initialized_) initialize();  
320      
593 –    SkipCorrectionData skdat;
594 –    
595 –    skdat.atype1 = typeMap_[*atid1];
596 –    skdat.atype2 = typeMap_[*atid2];
597 –    skdat.d = Vector3d(d);
598 –    skdat.rij = *r;
599 –    skdat.skippedCharge1 = *skippedCharge1;
600 –    skdat.skippedCharge2 = *skippedCharge2;
601 –    skdat.sw = *sw;
602 –    skdat.electroMult = *electroMult;
603 –    skdat.pot = *pot;
604 –    skdat.vpair = *vpair;
605 –    skdat.f1 = Vector3d(f1);
606 –    skdat.eFrame1 = Mat3x3d(eFrame1);
607 –    skdat.eFrame2 = Mat3x3d(eFrame2);
608 –    skdat.t1 = Vector3d(t1);
609 –    skdat.t2 = Vector3d(t2);
610 –
611 –    pair<AtomType*, AtomType*> key = make_pair(skdat.atype1, skdat.atype2);
321      set<NonBondedInteraction*>::iterator it;
322  
323 <    for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
323 >    for (it = interactions_[ idat.atypes ].begin();
324 >         it != interactions_[ idat.atypes ].end(); ++it){
325        if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
326 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSkipCorrection(skdat);
326 >        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSkipCorrection(idat);
327        }
328      }
329      
620 –    f1[0] = skdat.f1.x();
621 –    f1[1] = skdat.f1.y();
622 –    f1[2] = skdat.f1.z();
623 –    
624 –    t1[0] = skdat.t1.x();
625 –    t1[1] = skdat.t1.y();
626 –    t1[2] = skdat.t1.z();
627 –    
628 –    t2[0] = skdat.t2.x();
629 –    t2[1] = skdat.t2.y();
630 –    t2[2] = skdat.t2.z();
631 –
330      return;    
331    }
332  
333 <  void InteractionManager::doSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t){
333 >  void InteractionManager::doSelfCorrection(SelfData sdat){
334  
335      if (!initialized_) initialize();
336      
337 <    SelfCorrectionData scdat;
640 <    
641 <    scdat.atype = typeMap_[*atid];
642 <    scdat.eFrame = Mat3x3d(eFrame);
643 <    scdat.skippedCharge = *skippedCharge;
644 <    scdat.pot = *pot;
645 <    scdat.t = Vector3d(t);
646 <
647 <    pair<AtomType*, AtomType*> key = make_pair(scdat.atype, scdat.atype);
337 >    pair<AtomType*, AtomType*> key = make_pair(sdat.atype, sdat.atype);
338      set<NonBondedInteraction*>::iterator it;
339  
340      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){
341        if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) {
342 <        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(scdat);
342 >        dynamic_cast<ElectrostaticInteraction*>(*it)->calcSelfCorrection(sdat);
343        }
344      }
345 <        
656 <    t[0] = scdat.t.x();
657 <    t[1] = scdat.t.y();
658 <    t[2] = scdat.t.z();
659 <
345 >      
346      return;    
347    }
348  
663 –
349    RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
350      if (!initialized_) initialize();
351      
# Line 671 | Line 356 | namespace OpenMD {
356      RealType cutoff = 0.0;
357      
358      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
359 <      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(atype, atype));  
359 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));  
360      return cutoff;    
361    }
362  
# Line 683 | Line 368 | namespace OpenMD {
368      RealType cutoff = 0.0;
369      
370      for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it)
371 <      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(atype, atype));  
371 >      cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key));  
372      return cutoff;    
373    }
689 –
690 –
691 –  void InteractionManager::setSwitch(RealType *rIn, RealType *rOut) {
692 –    switcher_->setSwitch(*rIn, *rOut);    
693 –  }
694 –
695 –  void InteractionManager::getSwitch(RealType *r2, RealType *sw, RealType *dswdr, RealType *r,
696 –                                     int *in_switching_region) {
697 –    bool isr = switcher_->getSwitch(*r2, *sw, *dswdr, *r);    
698 –    *in_switching_region = (int)isr;
699 –  }
700 –
374   } //end namespace OpenMD
702 –
703 – extern "C" {
704 –  
705 – #define fortranDoPrePair FC_FUNC(do_prepair, DO_PREPAIR)
706 – #define fortranDoPreForce FC_FUNC(do_preforce, DO_PREFORCE)
707 – #define fortranDoPair FC_FUNC(do_pair, DO_PAIR)
708 – #define fortranDoSkipCorrection FC_FUNC(do_skip_correction, DO_SKIP_CORRECTION)
709 – #define fortranDoSelfCorrection FC_FUNC(do_self_correction, DO_SELF_CORRECTION)
710 – #define fortranGetCutoff FC_FUNC(get_cutoff, GET_CUTOFF)
711 – #define fortranSetSwitch FC_FUNC(set_switch, SET_SWITCH)
712 – #define fortranGetSwitch FC_FUNC(get_switch, GET_SWITCH)
713 –
714 –  void fortranDoPrePair(int *atid1, int *atid2, RealType *rij,
715 –                        RealType *rho_i_at_j, RealType *rho_j_at_i) {
716 –            
717 –    return OpenMD::InteractionManager::Instance()->doPrePair(atid1, atid2, rij,
718 –                                                             rho_i_at_j,  
719 –                                                             rho_j_at_i);
720 –  }
721 –  void fortranDoPreForce(int *atid, RealType *rho, RealType *frho,
722 –                         RealType *dfrhodrho) {  
723 –    
724 –    return OpenMD::InteractionManager::Instance()->doPreForce(atid, rho, frho,
725 –                                                              dfrhodrho);    
726 –  }
727 –  
728 –  void fortranDoPair(int *atid1, int *atid2, RealType *d, RealType *r,
729 –                     RealType *r2, RealType *rcut, RealType *sw, int *topoDist,
730 –                     RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1,
731 –                     RealType *eFrame2, RealType *A1, RealType *A2,
732 –                     RealType *t1, RealType *t2, RealType *rho1, RealType *rho2,
733 –                     RealType *dfrho1, RealType *dfrho2, RealType *fshift1,
734 –                     RealType *fshift2){
735 –    
736 –    return OpenMD::InteractionManager::Instance()->doPair(atid1, atid2, d, r,
737 –                                                          r2, rcut, sw, topoDist,
738 –                                                          pot, vpair, f1,
739 –                                                          eFrame1, eFrame2,
740 –                                                          A1, A2, t1, t2, rho1,
741 –                                                          rho2, dfrho1, dfrho2,
742 –                                                          fshift1, fshift2);
743 –  }
744 –  
745 –  void fortranDoSkipCorrection(int *atid1, int *atid2, RealType *d,
746 –                               RealType *r, RealType *skippedCharge1,
747 –                               RealType *skippedCharge2, RealType *sw,
748 –                               RealType *electroMult, RealType *pot,
749 –                               RealType *vpair, RealType *f1,
750 –                               RealType *eFrame1, RealType *eFrame2,
751 –                               RealType *t1, RealType *t2){
752 –    
753 –    return OpenMD::InteractionManager::Instance()->doSkipCorrection(atid1,
754 –                                                                    atid2, d,
755 –                                                                    r,
756 –                                                                    skippedCharge1,
757 –                                                                    skippedCharge2,
758 –                                                                    sw, electroMult, pot,
759 –                                                                    vpair, f1, eFrame1,
760 –                                                                    eFrame2, t1, t2);
761 –  }
762 –  
763 –  void fortranDoSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge,
764 –                               RealType *pot, RealType *t) {
765 –    
766 –    return OpenMD::InteractionManager::Instance()->doSelfCorrection(atid,
767 –                                                                    eFrame,
768 –                                                                    skippedCharge,
769 –                                                                    pot, t);
770 –  }
771 –  RealType fortranGetCutoff(int *atid) {    
772 –    return OpenMD::InteractionManager::Instance()->getSuggestedCutoffRadius(atid);
773 –  }
774 –
775 –  void fortranGetSwitch(RealType *r2, RealType *sw, RealType *dswdr, RealType *r,
776 –                        int *in_switching_region) {
777 –    
778 –    return OpenMD::InteractionManager::Instance()->getSwitch(r2, sw, dswdr, r,
779 –                                                             in_switching_region);
780 –  }
781 –
782 –  void fortranSetSwitch(RealType *rIn, RealType *rOut) {    
783 –    return OpenMD::InteractionManager::Instance()->setSwitch(rIn, rOut);
784 –  }
785 –  
786 – }

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