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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1116 by tim, Thu Apr 15 22:15:21 2004 UTC

# Line 147 | Line 147 | void SimSetup::createSim(void){
147    // make the output filenames
148  
149    makeOutNames();
150 –
151 –  if (globals->haveMinimizer())
152 –    // make minimizer
153 –    makeMinimizer();
154 –  else
155 –    // make the integrator
156 –    makeIntegrator();
150    
151   #ifdef IS_MPI
152    mpiSim->mpiRefresh();
# Line 162 | Line 155 | void SimSetup::createSim(void){
155    // initialize the Fortran
156  
157    initFortran();
158 +
159 +  if (globals->haveMinimizer())
160 +    // make minimizer
161 +    makeMinimizer();
162 +  else
163 +    // make the integrator
164 +    makeIntegrator();
165 +
166   }
167  
168  
169   void SimSetup::makeMolecules(void){
170    int i, j, k;
171 <  int exI, exJ, exK, exL, slI;
171 >  int exI, exJ, exK, exL, slI, slJ;
172    int tempI, tempJ, tempK, tempL;
173    int molI;
174    int stampID, atomOffset, rbOffset;
# Line 190 | Line 191 | void SimSetup::makeMolecules(void){
191    set<int> skipList;
192  
193    double phi, theta, psi;
194 +  char* molName;
195 +  char rbName[100];
196  
197    //init the forceField paramters
198  
# Line 206 | Line 209 | void SimSetup::makeMolecules(void){
209  
210      for (i = 0; i < info[k].n_mol; i++){
211        stampID = info[k].molecules[i].getStampID();
212 +      molName = comp_stamps[stampID]->getID();
213  
214        molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
215        molInfo.nBonds = comp_stamps[stampID]->getNBonds();
# Line 259 | Line 263 | void SimSetup::makeMolecules(void){
263          else{
264  
265            molInfo.myAtoms[j] = new Atom((j + atomOffset), info[k].getConfiguration());
266 +
267          }
268  
269          molInfo.myAtoms[j]->setType(currentAtom->getType());
265 –
270   #ifdef IS_MPI
271  
272 <        molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]);
272 >        molInfo.myAtoms[j]->setGlobalIndex(globalAtomIndex[j + atomOffset]);
273  
274   #endif // is_mpi
275        }
# Line 406 | Line 410 | void SimSetup::makeMolecules(void){
410          info[k].excludes->addPair(exK, exL);
411        }
412  
413 +      
414 +      molInfo.myRigidBodies.clear();
415 +      
416        for (j = 0; j < molInfo.nRigidBodies; j++){
417  
418          currentRigidBody = comp_stamps[stampID]->getRigidBody(j);
# Line 414 | Line 421 | void SimSetup::makeMolecules(void){
421          // Create the Rigid Body:
422  
423          myRB = new RigidBody();
424 +
425 +        sprintf(rbName,"%s_RB_%d", molName, j);
426 +        myRB->setType(rbName);
427          
428          for (rb1 = 0; rb1 < nMembers; rb1++) {
429  
# Line 454 | Line 464 | void SimSetup::makeMolecules(void){
464              // used for the exclude list:
465              
466   #ifdef IS_MPI
467 <            exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
468 <            exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
467 >            exI = molInfo.myAtoms[tempI]->getGlobalIndex() + 1;
468 >            exJ = molInfo.myAtoms[tempJ]->getGlobalIndex() + 1;
469   #else
470 <            exI = tempI + 1;
471 <            exJ = tempJ + 1;
470 >            exI = molInfo.myAtoms[tempI]->getIndex() + 1;
471 >            exJ = molInfo.myAtoms[tempJ]->getIndex() + 1;
472   #endif
473              
474              info[k].excludes->addPair(exI, exJ);
475              
476            }
477          }
478 +
479 +        molInfo.myRigidBodies.push_back(myRB);
480 +        info[k].rigidBodies.push_back(myRB);
481        }
482        
483 +
484 +      // After this is all set up, scan through the atoms to
485 +      // see if they can be added to the integrableObjects:
486 +
487 +      molInfo.myIntegrableObjects.clear();
488 +      
489 +
490 +      for (j = 0; j < molInfo.nAtoms; j++){
491 +
492 + #ifdef IS_MPI
493 +        slJ = molInfo.myAtoms[j]->getGlobalIndex();
494 + #else
495 +        slJ = j+atomOffset;
496 + #endif
497 +
498 +        // if they aren't on the skip list, then they can be integrated
499 +
500 +        if (skipList.find(slJ) == skipList.end()) {
501 +          mySD = (StuntDouble *) molInfo.myAtoms[j];
502 +          info[k].integrableObjects.push_back(mySD);
503 +          molInfo.myIntegrableObjects.push_back(mySD);
504 +        }
505 +      }
506 +
507 +      // all rigid bodies are integrated:
508 +
509 +      for (j = 0; j < molInfo.nRigidBodies; j++) {
510 +        mySD = (StuntDouble *) molInfo.myRigidBodies[j];
511 +        info[k].integrableObjects.push_back(mySD);      
512 +        molInfo.myIntegrableObjects.push_back(mySD);
513 +      }
514 +    
515 +      
516        // send the arrays off to the forceField for init.
517        
518        the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
# Line 482 | Line 528 | void SimSetup::makeMolecules(void){
528        delete[] theBonds;
529        delete[] theBends;
530        delete[] theTorsions;
531 <    }
486 <
487 <    // build up the integrableObjects vector:
488 <
489 <    for (i = 0; i < info[k].n_atoms; i++) {
490 <      
491 < #ifdef IS_MPI
492 <      slI = info[k].atoms[i]->getGlobalIndex();
493 < #else
494 <      slI = i;
495 < #endif
496 <
497 <      if (skipList.find(slI) == skipList.end()) {
498 <        mySD = (StuntDouble *) info[k].atoms[i];
499 <        info[k].integrableObjects.push_back(mySD);
500 <      }
501 <    }
502 <    for (i = 0; i < info[k].rigidBodies.size(); i++) {
503 <      mySD = (StuntDouble *) info[k].rigidBodies[i];
504 <      info[k].integrableObjects.push_back(mySD);      
505 <    }
506 <    
531 >    }    
532    }
533  
534   #ifdef IS_MPI
# Line 939 | Line 964 | void SimSetup::finalInfoCheck(void){
964   void SimSetup::finalInfoCheck(void){
965    int index;
966    int usesDipoles;
967 +  int usesCharges;
968    int i;
969  
970    for (i = 0; i < nInfo; i++){
# Line 950 | Line 976 | void SimSetup::finalInfoCheck(void){
976        usesDipoles = (info[i].atoms[index])->hasDipole();
977        index++;
978      }
979 <
979 >    index = 0;
980 >    usesCharges = 0;
981 >    while ((index < info[i].n_atoms) && !usesCharges){
982 >      usesCharges= (info[i].atoms[index])->hasCharge();
983 >      index++;
984 >    }
985   #ifdef IS_MPI
986      int myUse = usesDipoles;
987      MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
# Line 1001 | Line 1032 | void SimSetup::finalInfoCheck(void){
1032        info[i].dielectric = globals->getDielectric();
1033      }
1034      else{
1035 <      if (usesDipoles){
1035 >      if (usesDipoles || usesCharges){
1036          if (!globals->haveECR()){
1037            sprintf(painCave.errMsg,
1038                    "SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
# Line 1334 | Line 1365 | void SimSetup::mpiMolDivide(void){
1365    int localMol, allMol;
1366    int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1367    int local_rigid;
1368 +  vector<int> globalAtomIndex;
1369 +  vector<int> globalMolIndex;
1370  
1371    mpiSim = new mpiSimulation(info);
1372  
1373 <  globalIndex = mpiSim->divideLabor();
1373 >  mpiSim->divideLabor();
1374 >  globalAtomIndex = mpiSim->getGlobalAtomIndex();
1375 >  globalMolIndex = mpiSim->getGlobalMolIndex();
1376  
1377    // set up the local variables
1378  
# Line 1351 | Line 1386 | void SimSetup::mpiMolDivide(void){
1386    local_bends = 0;
1387    local_torsions = 0;
1388    local_rigid = 0;
1389 <  globalAtomIndex = 0;
1389 >  globalAtomCounter = 0;
1390  
1391    for (i = 0; i < n_components; i++){
1392      for (j = 0; j < components_nmol[i]; j++){
# Line 1364 | Line 1399 | void SimSetup::mpiMolDivide(void){
1399          localMol++;
1400        }      
1401        for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1402 <        info[0].molMembershipArray[globalAtomIndex] = allMol;
1403 <        globalAtomIndex++;
1402 >        info[0].molMembershipArray[globalAtomCounter] = allMol;
1403 >        globalAtomCounter++;
1404        }
1405  
1406        allMol++;
# Line 1433 | Line 1468 | void SimSetup::makeSysArrays(void){
1468   #else // is_mpi
1469  
1470      molIndex = 0;
1471 <    globalAtomIndex = 0;
1471 >    globalAtomCounter = 0;
1472      for (i = 0; i < n_components; i++){
1473        for (j = 0; j < components_nmol[i]; j++){
1474          the_molecules[molIndex].setStampID(i);
1475          the_molecules[molIndex].setMyIndex(molIndex);
1476          the_molecules[molIndex].setGlobalIndex(molIndex);
1477          for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1478 <          info[l].molMembershipArray[globalAtomIndex] = molIndex;
1479 <          globalAtomIndex++;
1478 >          info[l].molMembershipArray[globalAtomCounter] = molIndex;
1479 >          globalAtomCounter++;
1480          }
1481          molIndex++;
1482        }

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