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root/OpenMD/trunk/src/brains/SimInfo.cpp
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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 734 by chuckv, Tue Nov 15 16:05:38 2005 UTC vs.
Revision 809 by gezelter, Mon Dec 12 19:32:50 2005 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"
# Line 70 | Line 70 | namespace oopse {
70   #endif
71  
72   namespace oopse {
73 +  std::set<int> getRigidSet(int index, std::map<int, std::set<int> >& container) {
74 +    std::map<int, std::set<int> >::iterator i = container.find(index);
75 +    std::set<int> result;
76 +    if (i != container.end()) {
77 +        result = i->second;
78 +    }
79  
80 <  SimInfo::SimInfo(MakeStamps* stamps, std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs,
81 <                   ForceField* ff, Globals* simParams) :
82 <    stamps_(stamps), forceField_(ff), simParams_(simParams),
80 >    return result;
81 >  }
82 >  
83 >  SimInfo::SimInfo(ForceField* ff, Globals* simParams) :
84 >    forceField_(ff), simParams_(simParams),
85      ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
86      nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
87      nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
# Line 81 | Line 89 | namespace oopse {
89      nIntegrableObjects_(0),  nCutoffGroups_(0), nConstraints_(0),
90      sman_(NULL), fortranInitialized_(false) {
91  
84 –            
85 –      std::vector<std::pair<MoleculeStamp*, int> >::iterator i;
92        MoleculeStamp* molStamp;
93        int nMolWithSameStamp;
94        int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
# Line 90 | Line 96 | namespace oopse {
96        CutoffGroupStamp* cgStamp;    
97        RigidBodyStamp* rbStamp;
98        int nRigidAtoms = 0;
99 <    
100 <      for (i = molStampPairs.begin(); i !=molStampPairs.end(); ++i) {
101 <        molStamp = i->first;
102 <        nMolWithSameStamp = i->second;
99 >      std::vector<Component*> components = simParams->getComponents();
100 >      
101 >      for (std::vector<Component*>::iterator i = components.begin(); i !=components.end(); ++i) {
102 >        molStamp = (*i)->getMoleculeStamp();
103 >        nMolWithSameStamp = (*i)->getNMol();
104          
105          addMoleculeStamp(molStamp, nMolWithSameStamp);
106  
107          //calculate atoms in molecules
108          nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp;  
109  
103 –
110          //calculate atoms in cutoff groups
111          int nAtomsInGroups = 0;
112          int nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
113          
114          for (int j=0; j < nCutoffGroupsInStamp; j++) {
115 <          cgStamp = molStamp->getCutoffGroup(j);
115 >          cgStamp = molStamp->getCutoffGroupStamp(j);
116            nAtomsInGroups += cgStamp->getNMembers();
117          }
118  
# Line 119 | Line 125 | namespace oopse {
125          int nRigidBodiesInStamp = molStamp->getNRigidBodies();
126          
127          for (int j=0; j < nRigidBodiesInStamp; j++) {
128 <          rbStamp = molStamp->getRigidBody(j);
128 >          rbStamp = molStamp->getRigidBodyStamp(j);
129            nAtomsInRigidBodies += rbStamp->getNMembers();
130          }
131  
# Line 158 | Line 164 | namespace oopse {
164      }
165      molecules_.clear();
166        
161 –    delete stamps_;
167      delete sman_;
168      delete simParams_;
169      delete forceField_;
# Line 265 | Line 270 | namespace oopse {
270            }
271          }
272              
273 <      }//end for (integrableObject)
274 <    }// end for (mol)
273 >      }
274 >    }
275      
276      // n_constraints is local, so subtract them on each processor
277      ndf_local -= nConstraints_;
# Line 345 | Line 350 | namespace oopse {
350      int b;
351      int c;
352      int d;
353 +
354 +    std::map<int, std::set<int> > atomGroups;
355 +
356 +    Molecule::RigidBodyIterator rbIter;
357 +    RigidBody* rb;
358 +    Molecule::IntegrableObjectIterator ii;
359 +    StuntDouble* integrableObject;
360      
361 +    for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
362 +           integrableObject = mol->nextIntegrableObject(ii)) {
363 +
364 +      if (integrableObject->isRigidBody()) {
365 +          rb = static_cast<RigidBody*>(integrableObject);
366 +          std::vector<Atom*> atoms = rb->getAtoms();
367 +          std::set<int> rigidAtoms;
368 +          for (int i = 0; i < atoms.size(); ++i) {
369 +            rigidAtoms.insert(atoms[i]->getGlobalIndex());
370 +          }
371 +          for (int i = 0; i < atoms.size(); ++i) {
372 +            atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
373 +          }      
374 +      } else {
375 +        std::set<int> oneAtomSet;
376 +        oneAtomSet.insert(integrableObject->getGlobalIndex());
377 +        atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));        
378 +      }
379 +    }  
380 +
381 +    
382 +    
383      for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
384        a = bond->getAtomA()->getGlobalIndex();
385        b = bond->getAtomB()->getGlobalIndex();        
# Line 356 | Line 390 | namespace oopse {
390        a = bend->getAtomA()->getGlobalIndex();
391        b = bend->getAtomB()->getGlobalIndex();        
392        c = bend->getAtomC()->getGlobalIndex();
393 +      std::set<int> rigidSetA = getRigidSet(a, atomGroups);
394 +      std::set<int> rigidSetB = getRigidSet(b, atomGroups);
395 +      std::set<int> rigidSetC = getRigidSet(c, atomGroups);
396  
397 <      exclude_.addPair(a, b);
398 <      exclude_.addPair(a, c);
399 <      exclude_.addPair(b, c);        
397 >      exclude_.addPairs(rigidSetA, rigidSetB);
398 >      exclude_.addPairs(rigidSetA, rigidSetC);
399 >      exclude_.addPairs(rigidSetB, rigidSetC);
400 >      
401 >      //exclude_.addPair(a, b);
402 >      //exclude_.addPair(a, c);
403 >      //exclude_.addPair(b, c);        
404      }
405  
406      for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
# Line 367 | Line 408 | namespace oopse {
408        b = torsion->getAtomB()->getGlobalIndex();        
409        c = torsion->getAtomC()->getGlobalIndex();        
410        d = torsion->getAtomD()->getGlobalIndex();        
411 +      std::set<int> rigidSetA = getRigidSet(a, atomGroups);
412 +      std::set<int> rigidSetB = getRigidSet(b, atomGroups);
413 +      std::set<int> rigidSetC = getRigidSet(c, atomGroups);
414 +      std::set<int> rigidSetD = getRigidSet(d, atomGroups);
415  
416 +      exclude_.addPairs(rigidSetA, rigidSetB);
417 +      exclude_.addPairs(rigidSetA, rigidSetC);
418 +      exclude_.addPairs(rigidSetA, rigidSetD);
419 +      exclude_.addPairs(rigidSetB, rigidSetC);
420 +      exclude_.addPairs(rigidSetB, rigidSetD);
421 +      exclude_.addPairs(rigidSetC, rigidSetD);
422 +
423 +      /*
424 +      exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
425 +      exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
426 +      exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
427 +      exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
428 +      exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
429 +      exclude_.addPairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
430 +        
431 +      
432        exclude_.addPair(a, b);
433        exclude_.addPair(a, c);
434        exclude_.addPair(a, d);
435        exclude_.addPair(b, c);
436        exclude_.addPair(b, d);
437        exclude_.addPair(c, d);        
438 +      */
439      }
440  
379 –    Molecule::RigidBodyIterator rbIter;
380 –    RigidBody* rb;
441      for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
442        std::vector<Atom*> atoms = rb->getAtoms();
443        for (int i = 0; i < atoms.size() -1 ; ++i) {
# Line 402 | Line 462 | namespace oopse {
462      int b;
463      int c;
464      int d;
465 +
466 +    std::map<int, std::set<int> > atomGroups;
467 +
468 +    Molecule::RigidBodyIterator rbIter;
469 +    RigidBody* rb;
470 +    Molecule::IntegrableObjectIterator ii;
471 +    StuntDouble* integrableObject;
472      
473 +    for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
474 +           integrableObject = mol->nextIntegrableObject(ii)) {
475 +
476 +      if (integrableObject->isRigidBody()) {
477 +          rb = static_cast<RigidBody*>(integrableObject);
478 +          std::vector<Atom*> atoms = rb->getAtoms();
479 +          std::set<int> rigidAtoms;
480 +          for (int i = 0; i < atoms.size(); ++i) {
481 +            rigidAtoms.insert(atoms[i]->getGlobalIndex());
482 +          }
483 +          for (int i = 0; i < atoms.size(); ++i) {
484 +            atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
485 +          }      
486 +      } else {
487 +        std::set<int> oneAtomSet;
488 +        oneAtomSet.insert(integrableObject->getGlobalIndex());
489 +        atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));        
490 +      }
491 +    }  
492 +
493 +    
494      for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
495        a = bond->getAtomA()->getGlobalIndex();
496        b = bond->getAtomB()->getGlobalIndex();        
# Line 414 | Line 502 | namespace oopse {
502        b = bend->getAtomB()->getGlobalIndex();        
503        c = bend->getAtomC()->getGlobalIndex();
504  
505 <      exclude_.removePair(a, b);
506 <      exclude_.removePair(a, c);
507 <      exclude_.removePair(b, c);        
505 >      std::set<int> rigidSetA = getRigidSet(a, atomGroups);
506 >      std::set<int> rigidSetB = getRigidSet(b, atomGroups);
507 >      std::set<int> rigidSetC = getRigidSet(c, atomGroups);
508 >
509 >      exclude_.removePairs(rigidSetA, rigidSetB);
510 >      exclude_.removePairs(rigidSetA, rigidSetC);
511 >      exclude_.removePairs(rigidSetB, rigidSetC);
512 >      
513 >      //exclude_.removePair(a, b);
514 >      //exclude_.removePair(a, c);
515 >      //exclude_.removePair(b, c);        
516      }
517  
518      for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
# Line 424 | Line 520 | namespace oopse {
520        b = torsion->getAtomB()->getGlobalIndex();        
521        c = torsion->getAtomC()->getGlobalIndex();        
522        d = torsion->getAtomD()->getGlobalIndex();        
523 +
524 +      std::set<int> rigidSetA = getRigidSet(a, atomGroups);
525 +      std::set<int> rigidSetB = getRigidSet(b, atomGroups);
526 +      std::set<int> rigidSetC = getRigidSet(c, atomGroups);
527 +      std::set<int> rigidSetD = getRigidSet(d, atomGroups);
528 +
529 +      exclude_.removePairs(rigidSetA, rigidSetB);
530 +      exclude_.removePairs(rigidSetA, rigidSetC);
531 +      exclude_.removePairs(rigidSetA, rigidSetD);
532 +      exclude_.removePairs(rigidSetB, rigidSetC);
533 +      exclude_.removePairs(rigidSetB, rigidSetD);
534 +      exclude_.removePairs(rigidSetC, rigidSetD);
535 +
536 +      /*
537 +      exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
538 +      exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
539 +      exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
540 +      exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
541 +      exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
542 +      exclude_.removePairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
543  
544 +      
545        exclude_.removePair(a, b);
546        exclude_.removePair(a, c);
547        exclude_.removePair(a, d);
548        exclude_.removePair(b, c);
549        exclude_.removePair(b, d);
550        exclude_.removePair(c, d);        
551 +      */
552      }
553  
436 –    Molecule::RigidBodyIterator rbIter;
437 –    RigidBody* rb;
554      for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
555        std::vector<Atom*> atoms = rb->getAtoms();
556        for (int i = 0; i < atoms.size() -1 ; ++i) {
# Line 799 | Line 915 | namespace oopse {
915  
916  
917    }
802 –
803 – #endif
804 –
805 –  double SimInfo::calcMaxCutoffRadius() {
918  
807 –
808 –    std::set<AtomType*> atomTypes;
809 –    std::set<AtomType*>::iterator i;
810 –    std::vector<double> cutoffRadius;
811 –
812 –    //get the unique atom types
813 –    atomTypes = getUniqueAtomTypes();
814 –
815 –    //query the max cutoff radius among these atom types
816 –    for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
817 –      cutoffRadius.push_back(forceField_->getRcutFromAtomType(*i));
818 –    }
819 –
820 –    double maxCutoffRadius = *(std::max_element(cutoffRadius.begin(), cutoffRadius.end()));
821 – #ifdef IS_MPI
822 –    //pick the max cutoff radius among the processors
919   #endif
920  
921 <    return maxCutoffRadius;
826 <  }
827 <
828 <  void SimInfo::getCutoff(double& rcut, double& rsw) {
921 >  void SimInfo::setupCutoff() {          
922      
923 <    if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) {
831 <        
832 <      if (!simParams_->haveCutoffRadius()){
833 <        sprintf(painCave.errMsg,
834 <                "SimCreator Warning: No value was set for the cutoffRadius.\n"
835 <                "\tOOPSE will use a default value of 15.0 angstroms"
836 <                "\tfor the cutoffRadius.\n");
837 <        painCave.isFatal = 0;
838 <        simError();
839 <        rcut = 15.0;
840 <      } else{
841 <        rcut = simParams_->getCutoffRadius();
842 <      }
843 <
844 <      if (!simParams_->haveSwitchingRadius()){
845 <        sprintf(painCave.errMsg,
846 <                "SimCreator Warning: No value was set for switchingRadius.\n"
847 <                "\tOOPSE will use a default value of\n"
848 <                "\t0.85 * cutoffRadius for the switchingRadius\n");
849 <        painCave.isFatal = 0;
850 <        simError();
851 <        rsw = 0.85 * rcut;
852 <      } else{
853 <        rsw = simParams_->getSwitchingRadius();
854 <      }
855 <
856 <    } else {
857 <      // if charge, dipole or reaction field is not used and the cutofff radius is not specified in
858 <      //meta-data file, the maximum cutoff radius calculated from forcefiled will be used
859 <        
860 <      if (simParams_->haveCutoffRadius()) {
861 <        rcut = simParams_->getCutoffRadius();
862 <      } else {
863 <        //set cutoff radius to the maximum cutoff radius based on atom types in the whole system
864 <        rcut = calcMaxCutoffRadius();
865 <      }
866 <
867 <      if (simParams_->haveSwitchingRadius()) {
868 <        rsw  = simParams_->getSwitchingRadius();
869 <      } else {
870 <        rsw = rcut;
871 <      }
872 <    
873 <    }
874 <  }
875 <
876 <  void SimInfo::setupCutoff() {    
877 <    getCutoff(rcut_, rsw_);    
878 <    double rnblist = rcut_ + 1; // skin of neighbor list
879 <
880 <    //Pass these cutoff radius etc. to fortran. This function should be called once and only once
881 <    
923 >    // Check the cutoff policy
924      int cp =  TRADITIONAL_CUTOFF_POLICY;
925      if (simParams_->haveCutoffPolicy()) {
926        std::string myPolicy = simParams_->getCutoffPolicy();
# Line 900 | Line 942 | namespace oopse {
942            }    
943          }          
944        }
945 <    }
945 >    }          
946 >    notifyFortranCutoffPolicy(&cp);
947  
948 <
948 >    // Check the Skin Thickness for neighborlists
949 >    double skin;
950      if (simParams_->haveSkinThickness()) {
951 <      double skinThickness = simParams_->getSkinThickness();
952 <    }
951 >      skin = simParams_->getSkinThickness();
952 >      notifyFortranSkinThickness(&skin);
953 >    }            
954 >        
955 >    // Check if the cutoff was set explicitly:
956 >    if (simParams_->haveCutoffRadius()) {
957 >      rcut_ = simParams_->getCutoffRadius();
958 >      if (simParams_->haveSwitchingRadius()) {
959 >        rsw_  = simParams_->getSwitchingRadius();
960 >      } else {
961 >        rsw_ = rcut_;
962 >      }
963 >      notifyFortranCutoffs(&rcut_, &rsw_);
964 >      
965 >    } else {
966 >      
967 >      // For electrostatic atoms, we'll assume a large safe value:
968 >      if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) {
969 >        sprintf(painCave.errMsg,
970 >                "SimCreator Warning: No value was set for the cutoffRadius.\n"
971 >                "\tOOPSE will use a default value of 15.0 angstroms"
972 >                "\tfor the cutoffRadius.\n");
973 >        painCave.isFatal = 0;
974 >        simError();
975 >        rcut_ = 15.0;
976 >      
977 >        if (simParams_->haveElectrostaticSummationMethod()) {
978 >          std::string myMethod = simParams_->getElectrostaticSummationMethod();
979 >          toUpper(myMethod);
980 >          if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
981 >            if (simParams_->haveSwitchingRadius()){
982 >              sprintf(painCave.errMsg,
983 >                      "SimInfo Warning: A value was set for the switchingRadius\n"
984 >                      "\teven though the electrostaticSummationMethod was\n"
985 >                      "\tset to %s\n", myMethod.c_str());
986 >              painCave.isFatal = 1;
987 >              simError();            
988 >            }
989 >          }
990 >        }
991 >      
992 >        if (simParams_->haveSwitchingRadius()){
993 >          rsw_ = simParams_->getSwitchingRadius();
994 >        } else {        
995 >          sprintf(painCave.errMsg,
996 >                  "SimCreator Warning: No value was set for switchingRadius.\n"
997 >                  "\tOOPSE will use a default value of\n"
998 >                  "\t0.85 * cutoffRadius for the switchingRadius\n");
999 >          painCave.isFatal = 0;
1000 >          simError();
1001 >          rsw_ = 0.85 * rcut_;
1002 >        }
1003 >        notifyFortranCutoffs(&rcut_, &rsw_);
1004 >      } else {
1005 >        // We didn't set rcut explicitly, and we don't have electrostatic atoms, so
1006 >        // We'll punt and let fortran figure out the cutoffs later.
1007 >        
1008 >        notifyFortranYouAreOnYourOwn();
1009  
1010 <    notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp);
1011 <    // also send cutoff notification to electrostatics
912 <    setElectrostaticCutoffRadius(&rcut_, &rsw_);
1010 >      }
1011 >    }
1012    }
1013  
1014    void SimInfo::setupElectrostaticSummationMethod( int isError ) {    
# Line 944 | Line 1043 | namespace oopse {
1043                } else {
1044                  // throw error        
1045                  sprintf( painCave.errMsg,
1046 <                         "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() );
1046 >                         "SimInfo error: Unknown electrostaticSummationMethod.\n"
1047 >                         "\t(Input file specified %s .)\n"
1048 >                         "\telectrostaticSummationMethod must be one of: \"none\",\n"
1049 >                         "\t\"shifted_potential\", \"shifted_force\", or \n"
1050 >                         "\t\"reaction_field\".\n", myMethod.c_str() );
1051                  painCave.isFatal = 1;
1052                  simError();
1053                }    
# Line 965 | Line 1068 | namespace oopse {
1068            if (!simParams_->haveDampingAlpha()) {
1069              //throw error
1070              sprintf( painCave.errMsg,
1071 <                     "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used.", alphaVal);
1071 >                     "SimInfo warning: dampingAlpha was not specified in the input file.\n"
1072 >                     "\tA default value of %f (1/ang) will be used.\n", alphaVal);
1073              painCave.isFatal = 0;
1074              simError();
1075            }
1076          } else {
1077            // throw error        
1078            sprintf( painCave.errMsg,
1079 <                   "SimInfo error: Unknown electrostaticScreeningMethod. (Input file specified %s .)\n\telectrostaticScreeningMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() );
1079 >                   "SimInfo error: Unknown electrostaticScreeningMethod.\n"
1080 >                   "\t(Input file specified %s .)\n"
1081 >                   "\telectrostaticScreeningMethod must be one of: \"undamped\"\n"
1082 >                   "or \"damped\".\n", myScreen.c_str() );
1083            painCave.isFatal = 1;
1084            simError();
1085          }
# Line 980 | Line 1087 | namespace oopse {
1087      }
1088      
1089      // let's pass some summation method variables to fortran
1090 <    setElectrostaticSummationMethod( &esm );
1090 >    setElectrostaticSumMethod( &esm );
1091 >    setFortranElectrostaticMethod( &esm );
1092      setScreeningMethod( &sm );
1093      setDampingAlpha( &alphaVal );
1094      setReactionFieldDielectric( &dielectric );
1095 <    initFortranFF( &esm, &errorOut );
1095 >    initFortranFF( &errorOut );
1096    }
1097  
1098    void SimInfo::setupSwitchingFunction() {    

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