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Comparing trunk/OOPSE-2.0/src/brains/SimInfo.cpp (file contents):
Revision 2425 by chrisfen, Fri Nov 11 15:22:11 2005 UTC vs.
Revision 2552 by chrisfen, Thu Jan 12 16:47:25 2006 UTC

# Line 48 | Line 48
48  
49   #include <algorithm>
50   #include <set>
51 + #include <map>
52  
53   #include "brains/SimInfo.hpp"
54   #include "math/Vector3.hpp"
# Line 58 | Line 59
59   #include "UseTheForce/DarkSide/fSwitchingFunctionType.h"
60   #include "UseTheForce/doForces_interface.h"
61   #include "UseTheForce/DarkSide/electrostatic_interface.h"
61 – #include "UseTheForce/notifyCutoffs_interface.h"
62   #include "UseTheForce/DarkSide/switcheroo_interface.h"
63   #include "utils/MemoryUtils.hpp"
64   #include "utils/simError.h"
65   #include "selection/SelectionManager.hpp"
66 + #include "io/ForceFieldOptions.hpp"
67 + #include "UseTheForce/ForceField.hpp"
68  
69   #ifdef IS_MPI
70   #include "UseTheForce/mpiComponentPlan.h"
# Line 70 | Line 72 | namespace oopse {
72   #endif
73  
74   namespace oopse {
75 +  std::set<int> getRigidSet(int index, std::map<int, std::set<int> >& container) {
76 +    std::map<int, std::set<int> >::iterator i = container.find(index);
77 +    std::set<int> result;
78 +    if (i != container.end()) {
79 +        result = i->second;
80 +    }
81  
82 <  SimInfo::SimInfo(MakeStamps* stamps, std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs,
83 <                   ForceField* ff, Globals* simParams) :
84 <    stamps_(stamps), forceField_(ff), simParams_(simParams),
82 >    return result;
83 >  }
84 >  
85 >  SimInfo::SimInfo(ForceField* ff, Globals* simParams) :
86 >    forceField_(ff), simParams_(simParams),
87      ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
88      nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
89      nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
# Line 81 | Line 91 | namespace oopse {
91      nIntegrableObjects_(0),  nCutoffGroups_(0), nConstraints_(0),
92      sman_(NULL), fortranInitialized_(false) {
93  
84 –            
85 –      std::vector<std::pair<MoleculeStamp*, int> >::iterator i;
94        MoleculeStamp* molStamp;
95        int nMolWithSameStamp;
96        int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
# Line 90 | Line 98 | namespace oopse {
98        CutoffGroupStamp* cgStamp;    
99        RigidBodyStamp* rbStamp;
100        int nRigidAtoms = 0;
101 <    
102 <      for (i = molStampPairs.begin(); i !=molStampPairs.end(); ++i) {
103 <        molStamp = i->first;
104 <        nMolWithSameStamp = i->second;
101 >      std::vector<Component*> components = simParams->getComponents();
102 >      
103 >      for (std::vector<Component*>::iterator i = components.begin(); i !=components.end(); ++i) {
104 >        molStamp = (*i)->getMoleculeStamp();
105 >        nMolWithSameStamp = (*i)->getNMol();
106          
107          addMoleculeStamp(molStamp, nMolWithSameStamp);
108  
109          //calculate atoms in molecules
110          nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp;  
111  
103 –
112          //calculate atoms in cutoff groups
113          int nAtomsInGroups = 0;
114          int nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
115          
116          for (int j=0; j < nCutoffGroupsInStamp; j++) {
117 <          cgStamp = molStamp->getCutoffGroup(j);
117 >          cgStamp = molStamp->getCutoffGroupStamp(j);
118            nAtomsInGroups += cgStamp->getNMembers();
119          }
120  
# Line 119 | Line 127 | namespace oopse {
127          int nRigidBodiesInStamp = molStamp->getNRigidBodies();
128          
129          for (int j=0; j < nRigidBodiesInStamp; j++) {
130 <          rbStamp = molStamp->getRigidBody(j);
130 >          rbStamp = molStamp->getRigidBodyStamp(j);
131            nAtomsInRigidBodies += rbStamp->getNMembers();
132          }
133  
# Line 158 | Line 166 | namespace oopse {
166      }
167      molecules_.clear();
168        
161 –    delete stamps_;
169      delete sman_;
170      delete simParams_;
171      delete forceField_;
# Line 265 | Line 272 | namespace oopse {
272            }
273          }
274              
275 <      }//end for (integrableObject)
276 <    }// end for (mol)
275 >      }
276 >    }
277      
278      // n_constraints is local, so subtract them on each processor
279      ndf_local -= nConstraints_;
# Line 345 | Line 352 | namespace oopse {
352      int b;
353      int c;
354      int d;
355 +
356 +    std::map<int, std::set<int> > atomGroups;
357 +
358 +    Molecule::RigidBodyIterator rbIter;
359 +    RigidBody* rb;
360 +    Molecule::IntegrableObjectIterator ii;
361 +    StuntDouble* integrableObject;
362      
363 +    for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
364 +           integrableObject = mol->nextIntegrableObject(ii)) {
365 +
366 +      if (integrableObject->isRigidBody()) {
367 +          rb = static_cast<RigidBody*>(integrableObject);
368 +          std::vector<Atom*> atoms = rb->getAtoms();
369 +          std::set<int> rigidAtoms;
370 +          for (int i = 0; i < atoms.size(); ++i) {
371 +            rigidAtoms.insert(atoms[i]->getGlobalIndex());
372 +          }
373 +          for (int i = 0; i < atoms.size(); ++i) {
374 +            atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
375 +          }      
376 +      } else {
377 +        std::set<int> oneAtomSet;
378 +        oneAtomSet.insert(integrableObject->getGlobalIndex());
379 +        atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));        
380 +      }
381 +    }  
382 +
383 +    
384 +    
385      for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
386        a = bond->getAtomA()->getGlobalIndex();
387        b = bond->getAtomB()->getGlobalIndex();        
# Line 356 | Line 392 | namespace oopse {
392        a = bend->getAtomA()->getGlobalIndex();
393        b = bend->getAtomB()->getGlobalIndex();        
394        c = bend->getAtomC()->getGlobalIndex();
395 +      std::set<int> rigidSetA = getRigidSet(a, atomGroups);
396 +      std::set<int> rigidSetB = getRigidSet(b, atomGroups);
397 +      std::set<int> rigidSetC = getRigidSet(c, atomGroups);
398  
399 <      exclude_.addPair(a, b);
400 <      exclude_.addPair(a, c);
401 <      exclude_.addPair(b, c);        
399 >      exclude_.addPairs(rigidSetA, rigidSetB);
400 >      exclude_.addPairs(rigidSetA, rigidSetC);
401 >      exclude_.addPairs(rigidSetB, rigidSetC);
402 >      
403 >      //exclude_.addPair(a, b);
404 >      //exclude_.addPair(a, c);
405 >      //exclude_.addPair(b, c);        
406      }
407  
408      for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
# Line 367 | Line 410 | namespace oopse {
410        b = torsion->getAtomB()->getGlobalIndex();        
411        c = torsion->getAtomC()->getGlobalIndex();        
412        d = torsion->getAtomD()->getGlobalIndex();        
413 +      std::set<int> rigidSetA = getRigidSet(a, atomGroups);
414 +      std::set<int> rigidSetB = getRigidSet(b, atomGroups);
415 +      std::set<int> rigidSetC = getRigidSet(c, atomGroups);
416 +      std::set<int> rigidSetD = getRigidSet(d, atomGroups);
417  
418 +      exclude_.addPairs(rigidSetA, rigidSetB);
419 +      exclude_.addPairs(rigidSetA, rigidSetC);
420 +      exclude_.addPairs(rigidSetA, rigidSetD);
421 +      exclude_.addPairs(rigidSetB, rigidSetC);
422 +      exclude_.addPairs(rigidSetB, rigidSetD);
423 +      exclude_.addPairs(rigidSetC, rigidSetD);
424 +
425 +      /*
426 +      exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
427 +      exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
428 +      exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
429 +      exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
430 +      exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
431 +      exclude_.addPairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
432 +        
433 +      
434        exclude_.addPair(a, b);
435        exclude_.addPair(a, c);
436        exclude_.addPair(a, d);
437        exclude_.addPair(b, c);
438        exclude_.addPair(b, d);
439        exclude_.addPair(c, d);        
440 +      */
441      }
442  
379 –    Molecule::RigidBodyIterator rbIter;
380 –    RigidBody* rb;
443      for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
444        std::vector<Atom*> atoms = rb->getAtoms();
445        for (int i = 0; i < atoms.size() -1 ; ++i) {
# Line 402 | Line 464 | namespace oopse {
464      int b;
465      int c;
466      int d;
467 +
468 +    std::map<int, std::set<int> > atomGroups;
469 +
470 +    Molecule::RigidBodyIterator rbIter;
471 +    RigidBody* rb;
472 +    Molecule::IntegrableObjectIterator ii;
473 +    StuntDouble* integrableObject;
474      
475 +    for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
476 +           integrableObject = mol->nextIntegrableObject(ii)) {
477 +
478 +      if (integrableObject->isRigidBody()) {
479 +          rb = static_cast<RigidBody*>(integrableObject);
480 +          std::vector<Atom*> atoms = rb->getAtoms();
481 +          std::set<int> rigidAtoms;
482 +          for (int i = 0; i < atoms.size(); ++i) {
483 +            rigidAtoms.insert(atoms[i]->getGlobalIndex());
484 +          }
485 +          for (int i = 0; i < atoms.size(); ++i) {
486 +            atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
487 +          }      
488 +      } else {
489 +        std::set<int> oneAtomSet;
490 +        oneAtomSet.insert(integrableObject->getGlobalIndex());
491 +        atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));        
492 +      }
493 +    }  
494 +
495 +    
496      for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
497        a = bond->getAtomA()->getGlobalIndex();
498        b = bond->getAtomB()->getGlobalIndex();        
# Line 414 | Line 504 | namespace oopse {
504        b = bend->getAtomB()->getGlobalIndex();        
505        c = bend->getAtomC()->getGlobalIndex();
506  
507 <      exclude_.removePair(a, b);
508 <      exclude_.removePair(a, c);
509 <      exclude_.removePair(b, c);        
507 >      std::set<int> rigidSetA = getRigidSet(a, atomGroups);
508 >      std::set<int> rigidSetB = getRigidSet(b, atomGroups);
509 >      std::set<int> rigidSetC = getRigidSet(c, atomGroups);
510 >
511 >      exclude_.removePairs(rigidSetA, rigidSetB);
512 >      exclude_.removePairs(rigidSetA, rigidSetC);
513 >      exclude_.removePairs(rigidSetB, rigidSetC);
514 >      
515 >      //exclude_.removePair(a, b);
516 >      //exclude_.removePair(a, c);
517 >      //exclude_.removePair(b, c);        
518      }
519  
520      for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
# Line 425 | Line 523 | namespace oopse {
523        c = torsion->getAtomC()->getGlobalIndex();        
524        d = torsion->getAtomD()->getGlobalIndex();        
525  
526 +      std::set<int> rigidSetA = getRigidSet(a, atomGroups);
527 +      std::set<int> rigidSetB = getRigidSet(b, atomGroups);
528 +      std::set<int> rigidSetC = getRigidSet(c, atomGroups);
529 +      std::set<int> rigidSetD = getRigidSet(d, atomGroups);
530 +
531 +      exclude_.removePairs(rigidSetA, rigidSetB);
532 +      exclude_.removePairs(rigidSetA, rigidSetC);
533 +      exclude_.removePairs(rigidSetA, rigidSetD);
534 +      exclude_.removePairs(rigidSetB, rigidSetC);
535 +      exclude_.removePairs(rigidSetB, rigidSetD);
536 +      exclude_.removePairs(rigidSetC, rigidSetD);
537 +
538 +      /*
539 +      exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
540 +      exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
541 +      exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
542 +      exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
543 +      exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
544 +      exclude_.removePairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
545 +
546 +      
547        exclude_.removePair(a, b);
548        exclude_.removePair(a, c);
549        exclude_.removePair(a, d);
550        exclude_.removePair(b, c);
551        exclude_.removePair(b, d);
552        exclude_.removePair(c, d);        
553 +      */
554      }
555  
436 –    Molecule::RigidBodyIterator rbIter;
437 –    RigidBody* rb;
556      for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
557        std::vector<Atom*> atoms = rb->getAtoms();
558        for (int i = 0; i < atoms.size() -1 ; ++i) {
# Line 519 | Line 637 | namespace oopse {
637      int useLennardJones = 0;
638      int useElectrostatic = 0;
639      int useEAM = 0;
640 +    int useSC = 0;
641      int useCharge = 0;
642      int useDirectional = 0;
643      int useDipole = 0;
# Line 557 | Line 676 | namespace oopse {
676        useLennardJones |= (*i)->isLennardJones();
677        useElectrostatic |= (*i)->isElectrostatic();
678        useEAM |= (*i)->isEAM();
679 +      useSC |= (*i)->isSC();
680        useCharge |= (*i)->isCharge();
681        useDirectional |= (*i)->isDirectional();
682        useDipole |= (*i)->isDipole();
# Line 607 | Line 727 | namespace oopse {
727      temp = useEAM;
728      MPI_Allreduce(&temp, &useEAM, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
729  
730 +    temp = useSC;
731 +    MPI_Allreduce(&temp, &useSC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
732 +    
733      temp = useShape;
734      MPI_Allreduce(&temp, &useShape, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);  
735  
# Line 631 | Line 754 | namespace oopse {
754      fInfo_.SIM_uses_StickyPower = useStickyPower;
755      fInfo_.SIM_uses_GayBerne = useGayBerne;
756      fInfo_.SIM_uses_EAM = useEAM;
757 +    fInfo_.SIM_uses_SC = useSC;
758      fInfo_.SIM_uses_Shapes = useShape;
759      fInfo_.SIM_uses_FLARB = useFLARB;
760      fInfo_.SIM_uses_RF = useRF;
# Line 796 | Line 920 | namespace oopse {
920  
921   #endif
922  
923 <  double SimInfo::calcMaxCutoffRadius() {
800 <
801 <
802 <    std::set<AtomType*> atomTypes;
803 <    std::set<AtomType*>::iterator i;
804 <    std::vector<double> cutoffRadius;
805 <
806 <    //get the unique atom types
807 <    atomTypes = getUniqueAtomTypes();
808 <
809 <    //query the max cutoff radius among these atom types
810 <    for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
811 <      cutoffRadius.push_back(forceField_->getRcutFromAtomType(*i));
812 <    }
813 <
814 <    double maxCutoffRadius = *(std::max_element(cutoffRadius.begin(), cutoffRadius.end()));
815 < #ifdef IS_MPI
816 <    //pick the max cutoff radius among the processors
817 < #endif
818 <
819 <    return maxCutoffRadius;
820 <  }
821 <
822 <  void SimInfo::getCutoff(double& rcut, double& rsw) {
923 >  void SimInfo::setupCutoff() {          
924      
925 <    if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) {
825 <        
826 <      if (!simParams_->haveCutoffRadius()){
827 <        sprintf(painCave.errMsg,
828 <                "SimCreator Warning: No value was set for the cutoffRadius.\n"
829 <                "\tOOPSE will use a default value of 15.0 angstroms"
830 <                "\tfor the cutoffRadius.\n");
831 <        painCave.isFatal = 0;
832 <        simError();
833 <        rcut = 15.0;
834 <      } else{
835 <        rcut = simParams_->getCutoffRadius();
836 <      }
925 >    ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
926  
927 <      if (!simParams_->haveSwitchingRadius()){
928 <        sprintf(painCave.errMsg,
840 <                "SimCreator Warning: No value was set for switchingRadius.\n"
841 <                "\tOOPSE will use a default value of\n"
842 <                "\t0.85 * cutoffRadius for the switchingRadius\n");
843 <        painCave.isFatal = 0;
844 <        simError();
845 <        rsw = 0.85 * rcut;
846 <      } else{
847 <        rsw = simParams_->getSwitchingRadius();
848 <      }
927 >    // Check the cutoff policy
928 >    int cp =  TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default
929  
930 <    } else {
931 <      // if charge, dipole or reaction field is not used and the cutofff radius is not specified in
932 <      //meta-data file, the maximum cutoff radius calculated from forcefiled will be used
933 <        
934 <      if (simParams_->haveCutoffRadius()) {
855 <        rcut = simParams_->getCutoffRadius();
856 <      } else {
857 <        //set cutoff radius to the maximum cutoff radius based on atom types in the whole system
858 <        rcut = calcMaxCutoffRadius();
859 <      }
860 <
861 <      if (simParams_->haveSwitchingRadius()) {
862 <        rsw  = simParams_->getSwitchingRadius();
863 <      } else {
864 <        rsw = rcut;
865 <      }
866 <    
930 >    std::string myPolicy;
931 >    if (forceFieldOptions_.haveCutoffPolicy()){
932 >      myPolicy = forceFieldOptions_.getCutoffPolicy();
933 >    }else if (simParams_->haveCutoffPolicy()) {
934 >      myPolicy = simParams_->getCutoffPolicy();
935      }
868 –  }
936  
937 <  void SimInfo::setupCutoff() {    
871 <    getCutoff(rcut_, rsw_);    
872 <    double rnblist = rcut_ + 1; // skin of neighbor list
873 <
874 <    //Pass these cutoff radius etc. to fortran. This function should be called once and only once
875 <    
876 <    int cp =  TRADITIONAL_CUTOFF_POLICY;
877 <    if (simParams_->haveCutoffPolicy()) {
878 <      std::string myPolicy = simParams_->getCutoffPolicy();
937 >    if (!myPolicy.empty()){
938        toUpper(myPolicy);
939        if (myPolicy == "MIX") {
940          cp = MIX_CUTOFF_POLICY;
# Line 894 | Line 953 | namespace oopse {
953            }    
954          }          
955        }
956 <    }
957 <
956 >    }          
957 >    notifyFortranCutoffPolicy(&cp);
958  
959 +    // Check the Skin Thickness for neighborlists
960 +    double skin;
961      if (simParams_->haveSkinThickness()) {
962 <      double skinThickness = simParams_->getSkinThickness();
963 <    }
962 >      skin = simParams_->getSkinThickness();
963 >      notifyFortranSkinThickness(&skin);
964 >    }            
965 >        
966 >    // Check if the cutoff was set explicitly:
967 >    if (simParams_->haveCutoffRadius()) {
968 >      rcut_ = simParams_->getCutoffRadius();
969 >      if (simParams_->haveSwitchingRadius()) {
970 >        rsw_  = simParams_->getSwitchingRadius();
971 >      } else {
972 >        rsw_ = rcut_;
973 >      }
974 >      notifyFortranCutoffs(&rcut_, &rsw_);
975 >      
976 >    } else {
977 >      
978 >      // For electrostatic atoms, we'll assume a large safe value:
979 >      if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) {
980 >        sprintf(painCave.errMsg,
981 >                "SimCreator Warning: No value was set for the cutoffRadius.\n"
982 >                "\tOOPSE will use a default value of 15.0 angstroms"
983 >                "\tfor the cutoffRadius.\n");
984 >        painCave.isFatal = 0;
985 >        simError();
986 >        rcut_ = 15.0;
987 >      
988 >        if (simParams_->haveElectrostaticSummationMethod()) {
989 >          std::string myMethod = simParams_->getElectrostaticSummationMethod();
990 >          toUpper(myMethod);
991 >          if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
992 >            if (simParams_->haveSwitchingRadius()){
993 >              sprintf(painCave.errMsg,
994 >                      "SimInfo Warning: A value was set for the switchingRadius\n"
995 >                      "\teven though the electrostaticSummationMethod was\n"
996 >                      "\tset to %s\n", myMethod.c_str());
997 >              painCave.isFatal = 1;
998 >              simError();            
999 >            }
1000 >          }
1001 >        }
1002 >      
1003 >        if (simParams_->haveSwitchingRadius()){
1004 >          rsw_ = simParams_->getSwitchingRadius();
1005 >        } else {        
1006 >          sprintf(painCave.errMsg,
1007 >                  "SimCreator Warning: No value was set for switchingRadius.\n"
1008 >                  "\tOOPSE will use a default value of\n"
1009 >                  "\t0.85 * cutoffRadius for the switchingRadius\n");
1010 >          painCave.isFatal = 0;
1011 >          simError();
1012 >          rsw_ = 0.85 * rcut_;
1013 >        }
1014 >        notifyFortranCutoffs(&rcut_, &rsw_);
1015 >      } else {
1016 >        // We didn't set rcut explicitly, and we don't have electrostatic atoms, so
1017 >        // We'll punt and let fortran figure out the cutoffs later.
1018 >        
1019 >        notifyFortranYouAreOnYourOwn();
1020  
1021 <    notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp);
1022 <    // also send cutoff notification to electrostatics
906 <    setElectrostaticCutoffRadius(&rcut_, &rsw_);
1021 >      }
1022 >    }
1023    }
1024  
1025    void SimInfo::setupElectrostaticSummationMethod( int isError ) {    
# Line 938 | Line 1054 | namespace oopse {
1054                } else {
1055                  // throw error        
1056                  sprintf( painCave.errMsg,
1057 <                         "SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"none\", \"shifted_potential\", \"shifted_force\", or \"reaction_field\".", myMethod.c_str() );
1057 >                         "SimInfo error: Unknown electrostaticSummationMethod.\n"
1058 >                         "\t(Input file specified %s .)\n"
1059 >                         "\telectrostaticSummationMethod must be one of: \"none\",\n"
1060 >                         "\t\"shifted_potential\", \"shifted_force\", or \n"
1061 >                         "\t\"reaction_field\".\n", myMethod.c_str() );
1062                  painCave.isFatal = 1;
1063                  simError();
1064                }    
# Line 959 | Line 1079 | namespace oopse {
1079            if (!simParams_->haveDampingAlpha()) {
1080              //throw error
1081              sprintf( painCave.errMsg,
1082 <                     "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used.", alphaVal);
1082 >                     "SimInfo warning: dampingAlpha was not specified in the input file.\n"
1083 >                     "\tA default value of %f (1/ang) will be used.\n", alphaVal);
1084              painCave.isFatal = 0;
1085              simError();
1086            }
1087          } else {
1088            // throw error        
1089            sprintf( painCave.errMsg,
1090 <                   "SimInfo error: Unknown electrostaticScreeningMethod. (Input file specified %s .)\n\telectrostaticScreeningMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() );
1090 >                   "SimInfo error: Unknown electrostaticScreeningMethod.\n"
1091 >                   "\t(Input file specified %s .)\n"
1092 >                   "\telectrostaticScreeningMethod must be one of: \"undamped\"\n"
1093 >                   "or \"damped\".\n", myScreen.c_str() );
1094            painCave.isFatal = 1;
1095            simError();
1096          }
# Line 975 | Line 1099 | namespace oopse {
1099      
1100      // let's pass some summation method variables to fortran
1101      setElectrostaticSummationMethod( &esm );
1102 +    setFortranElectrostaticMethod( &esm );
1103      setScreeningMethod( &sm );
1104      setDampingAlpha( &alphaVal );
1105      setReactionFieldDielectric( &dielectric );
1106 <    initFortranFF( &esm, &errorOut );
1106 >    initFortranFF( &errorOut );
1107    }
1108  
1109    void SimInfo::setupSwitchingFunction() {    

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