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root/OpenMD/branches/development/src/brains/SimInfo.cpp
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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 1103 by chuckv, Fri Dec 29 20:21:53 2006 UTC vs.
Revision 1277 by gezelter, Mon Jul 14 12:35:58 2008 UTC

# Line 90 | Line 90 | namespace oopse {
90      ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
91      nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
92      nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
93 <    nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nRigidBodies_(0),
94 <    nIntegrableObjects_(0),  nCutoffGroups_(0), nConstraints_(0),
95 <    sman_(NULL), fortranInitialized_(false), calcBoxDipole_(false) {
93 >    nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nInversions_(0),
94 >    nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0),
95 >    nConstraints_(0), sman_(NULL), fortranInitialized_(false),
96 >    calcBoxDipole_(false), useAtomicVirial_(true) {
97  
98 +
99        MoleculeStamp* molStamp;
100        int nMolWithSameStamp;
101        int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
# Line 101 | Line 103 | namespace oopse {
103        CutoffGroupStamp* cgStamp;    
104        RigidBodyStamp* rbStamp;
105        int nRigidAtoms = 0;
106 +
107        std::vector<Component*> components = simParams->getComponents();
108        
109        for (std::vector<Component*>::iterator i = components.begin(); i !=components.end(); ++i) {
# Line 155 | Line 158 | namespace oopse {
158                                                  + nGlobalRigidBodies_;
159    
160        nGlobalMols_ = molStampIds_.size();
158 –
159 – #ifdef IS_MPI    
161        molToProcMap_.resize(nGlobalMols_);
161 – #endif
162 –
162      }
163  
164    SimInfo::~SimInfo() {
# Line 197 | Line 196 | namespace oopse {
196        nBonds_ += mol->getNBonds();
197        nBends_ += mol->getNBends();
198        nTorsions_ += mol->getNTorsions();
199 +      nInversions_ += mol->getNInversions();
200        nRigidBodies_ += mol->getNRigidBodies();
201        nIntegrableObjects_ += mol->getNIntegrableObjects();
202        nCutoffGroups_ += mol->getNCutoffGroups();
# Line 222 | Line 222 | namespace oopse {
222        nBonds_ -= mol->getNBonds();
223        nBends_ -= mol->getNBends();
224        nTorsions_ -= mol->getNTorsions();
225 +      nInversions_ -= mol->getNInversions();
226        nRigidBodies_ -= mol->getNRigidBodies();
227        nIntegrableObjects_ -= mol->getNIntegrableObjects();
228        nCutoffGroups_ -= mol->getNCutoffGroups();
# Line 357 | Line 358 | namespace oopse {
358      std::vector<Bond*>::iterator bondIter;
359      std::vector<Bend*>::iterator bendIter;
360      std::vector<Torsion*>::iterator torsionIter;
361 +    std::vector<Inversion*>::iterator inversionIter;
362      Bond* bond;
363      Bend* bend;
364      Torsion* torsion;
365 +    Inversion* inversion;
366      int a;
367      int b;
368      int c;
# Line 422 | Line 425 | namespace oopse {
425        b = torsion->getAtomB()->getGlobalIndex();        
426        c = torsion->getAtomC()->getGlobalIndex();        
427        d = torsion->getAtomD()->getGlobalIndex();        
428 +      std::set<int> rigidSetA = getRigidSet(a, atomGroups);
429 +      std::set<int> rigidSetB = getRigidSet(b, atomGroups);
430 +      std::set<int> rigidSetC = getRigidSet(c, atomGroups);
431 +      std::set<int> rigidSetD = getRigidSet(d, atomGroups);
432 +
433 +      exclude_.addPairs(rigidSetA, rigidSetB);
434 +      exclude_.addPairs(rigidSetA, rigidSetC);
435 +      exclude_.addPairs(rigidSetA, rigidSetD);
436 +      exclude_.addPairs(rigidSetB, rigidSetC);
437 +      exclude_.addPairs(rigidSetB, rigidSetD);
438 +      exclude_.addPairs(rigidSetC, rigidSetD);
439 +
440 +      /*
441 +      exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
442 +      exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
443 +      exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
444 +      exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
445 +      exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
446 +      exclude_.addPairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
447 +        
448 +      
449 +      exclude_.addPair(a, b);
450 +      exclude_.addPair(a, c);
451 +      exclude_.addPair(a, d);
452 +      exclude_.addPair(b, c);
453 +      exclude_.addPair(b, d);
454 +      exclude_.addPair(c, d);        
455 +      */
456 +    }
457 +
458 +    for (inversion= mol->beginInversion(inversionIter); inversion != NULL;
459 +         inversion = mol->nextInversion(inversionIter)) {
460 +      a = inversion->getAtomA()->getGlobalIndex();
461 +      b = inversion->getAtomB()->getGlobalIndex();        
462 +      c = inversion->getAtomC()->getGlobalIndex();        
463 +      d = inversion->getAtomD()->getGlobalIndex();        
464        std::set<int> rigidSetA = getRigidSet(a, atomGroups);
465        std::set<int> rigidSetB = getRigidSet(b, atomGroups);
466        std::set<int> rigidSetC = getRigidSet(c, atomGroups);
# Line 469 | Line 508 | namespace oopse {
508      std::vector<Bond*>::iterator bondIter;
509      std::vector<Bend*>::iterator bendIter;
510      std::vector<Torsion*>::iterator torsionIter;
511 +    std::vector<Inversion*>::iterator inversionIter;
512      Bond* bond;
513      Bend* bend;
514      Torsion* torsion;
515 +    Inversion* inversion;
516      int a;
517      int b;
518      int c;
# Line 565 | Line 606 | namespace oopse {
606        */
607      }
608  
609 +    for (inversion= mol->beginInversion(inversionIter); inversion != NULL; inversion = mol->nextInversion(inversionIter)) {
610 +      a = inversion->getAtomA()->getGlobalIndex();
611 +      b = inversion->getAtomB()->getGlobalIndex();        
612 +      c = inversion->getAtomC()->getGlobalIndex();        
613 +      d = inversion->getAtomD()->getGlobalIndex();        
614 +
615 +      std::set<int> rigidSetA = getRigidSet(a, atomGroups);
616 +      std::set<int> rigidSetB = getRigidSet(b, atomGroups);
617 +      std::set<int> rigidSetC = getRigidSet(c, atomGroups);
618 +      std::set<int> rigidSetD = getRigidSet(d, atomGroups);
619 +
620 +      exclude_.removePairs(rigidSetA, rigidSetB);
621 +      exclude_.removePairs(rigidSetA, rigidSetC);
622 +      exclude_.removePairs(rigidSetA, rigidSetD);
623 +      exclude_.removePairs(rigidSetB, rigidSetC);
624 +      exclude_.removePairs(rigidSetB, rigidSetD);
625 +      exclude_.removePairs(rigidSetC, rigidSetD);
626 +
627 +      /*
628 +      exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
629 +      exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
630 +      exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
631 +      exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
632 +      exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
633 +      exclude_.removePairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
634 +
635 +      
636 +      exclude_.removePair(a, b);
637 +      exclude_.removePair(a, c);
638 +      exclude_.removePair(a, d);
639 +      exclude_.removePair(b, c);
640 +      exclude_.removePair(b, d);
641 +      exclude_.removePair(c, d);        
642 +      */
643 +    }
644 +
645      for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
646        std::vector<Atom*> atoms = rb->getAtoms();
647        for (int i = 0; i < atoms.size() -1 ; ++i) {
# Line 666 | Line 743 | namespace oopse {
743      int useSF;
744      int useSP;
745      int useBoxDipole;
746 +
747      std::string myMethod;
748  
749      // set the useRF logical
# Line 690 | Line 768 | namespace oopse {
768        if (simParams_->getAccumulateBoxDipole())
769          useBoxDipole = 1;
770  
771 +    useAtomicVirial_ = simParams_->getUseAtomicVirial();
772 +
773      //loop over all of the atom types
774      for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
775        useLennardJones |= (*i)->isLennardJones();
# Line 767 | Line 847 | namespace oopse {
847      temp = useBoxDipole;
848      MPI_Allreduce(&temp, &useBoxDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
849  
850 +    temp = useAtomicVirial_;
851 +    MPI_Allreduce(&temp, &useAtomicVirial_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
852 +
853   #endif
854  
855      fInfo_.SIM_uses_PBC = usePBC;    
# Line 786 | Line 869 | namespace oopse {
869      fInfo_.SIM_uses_SF = useSF;
870      fInfo_.SIM_uses_SP = useSP;
871      fInfo_.SIM_uses_BoxDipole = useBoxDipole;
872 +    fInfo_.SIM_uses_AtomicVirial = useAtomicVirial_;
873    }
874  
875    void SimInfo::setupFortranSim() {
# Line 852 | Line 936 | namespace oopse {
936      int nGlobalExcludes = 0;
937      int* globalExcludes = NULL;
938      int* excludeList = exclude_.getExcludeList();
939 <    setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0], &nExclude, excludeList ,
940 <                   &nGlobalExcludes, globalExcludes, &molMembershipArray[0],
941 <                   &mfact[0], &nCutoffGroups_, &fortranGlobalGroupMembership[0], &isError);
942 <
939 >    setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0],
940 >                   &nExclude, excludeList , &nGlobalExcludes, globalExcludes,
941 >                   &molMembershipArray[0], &mfact[0], &nCutoffGroups_,
942 >                   &fortranGlobalGroupMembership[0], &isError);
943 >    
944      if( isError ){
945 <
945 >      
946        sprintf( painCave.errMsg,
947                 "There was an error setting the simulation information in fortran.\n" );
948        painCave.isFatal = 1;
949        painCave.severity = OOPSE_ERROR;
950        simError();
951      }
952 <
953 < #ifdef IS_MPI
952 >    
953 >    
954      sprintf( checkPointMsg,
955               "succesfully sent the simulation information to fortran.\n");
956 <    MPIcheckPoint();
957 < #endif // is_mpi
958 <
956 >    
957 >    errorCheckPoint();
958 >    
959      // Setup number of neighbors in neighbor list if present
960      if (simParams_->haveNeighborListNeighbors()) {
961 <      setNeighbors(simParams_->getNeighborListNeighbors());
961 >      int nlistNeighbors = simParams_->getNeighborListNeighbors();
962 >      setNeighbors(&nlistNeighbors);
963      }
964    
965  
966    }
967  
968  
883 – #ifdef IS_MPI
969    void SimInfo::setupFortranParallel() {
970 <    
970 > #ifdef IS_MPI    
971      //SimInfo is responsible for creating localToGlobalAtomIndex and localToGlobalGroupIndex
972      std::vector<int> localToGlobalAtomIndex(getNAtoms(), 0);
973      std::vector<int> localToGlobalCutoffGroupIndex;
# Line 932 | Line 1017 | namespace oopse {
1017      }
1018  
1019      sprintf(checkPointMsg, " mpiRefresh successful.\n");
1020 <    MPIcheckPoint();
1020 >    errorCheckPoint();
1021  
1022 <
1022 > #endif
1023    }
1024  
940 – #endif
941 –
1025    void SimInfo::setupCutoff() {          
1026      
1027      ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
# Line 946 | Line 1029 | namespace oopse {
1029      // Check the cutoff policy
1030      int cp =  TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default
1031  
1032 +    // Set LJ shifting bools to false
1033 +    ljsp_ = false;
1034 +    ljsf_ = false;
1035 +
1036      std::string myPolicy;
1037      if (forceFieldOptions_.haveCutoffPolicy()){
1038        myPolicy = forceFieldOptions_.getCutoffPolicy();
# Line 1009 | Line 1096 | namespace oopse {
1096            simError();
1097          }
1098        }
1099 <      
1100 <      notifyFortranCutoffs(&rcut_, &rsw_);
1099 >
1100 >      if (simParams_->haveElectrostaticSummationMethod()) {
1101 >        std::string myMethod = simParams_->getElectrostaticSummationMethod();
1102 >        toUpper(myMethod);
1103 >        
1104 >        if (myMethod == "SHIFTED_POTENTIAL") {
1105 >          ljsp_ = true;
1106 >        } else if (myMethod == "SHIFTED_FORCE") {
1107 >          ljsf_ = true;
1108 >        }
1109 >      }
1110 >      notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_);
1111        
1112      } else {
1113        
# Line 1027 | Line 1124 | namespace oopse {
1124          if (simParams_->haveElectrostaticSummationMethod()) {
1125            std::string myMethod = simParams_->getElectrostaticSummationMethod();
1126            toUpper(myMethod);
1127 <          if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
1127 >      
1128 >      // For the time being, we're tethering the LJ shifted behavior to the
1129 >      // electrostaticSummationMethod keyword options
1130 >          if (myMethod == "SHIFTED_POTENTIAL") {
1131 >            ljsp_ = true;
1132 >          } else if (myMethod == "SHIFTED_FORCE") {
1133 >            ljsf_ = true;
1134 >          }
1135 >          if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
1136              if (simParams_->haveSwitchingRadius()){
1137                sprintf(painCave.errMsg,
1138                        "SimInfo Warning: A value was set for the switchingRadius\n"
# Line 1050 | Line 1155 | namespace oopse {
1155            simError();
1156            rsw_ = 0.85 * rcut_;
1157          }
1158 <        notifyFortranCutoffs(&rcut_, &rsw_);
1158 >
1159 >        notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_);
1160 >
1161        } else {
1162          // We didn't set rcut explicitly, and we don't have electrostatic atoms, so
1163          // We'll punt and let fortran figure out the cutoffs later.

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