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root/OpenMD/branches/development/src/brains/SimCreator.cpp
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Comparing branches/development/src/brains/SimCreator.cpp (file contents):
Revision 1725 by gezelter, Sat May 26 18:13:43 2012 UTC vs.
Revision 1787 by gezelter, Wed Aug 29 18:13:11 2012 UTC

# Line 256 | Line 256 | namespace OpenMD {
256      int metaDataBlockStart = -1;
257      int metaDataBlockEnd = -1;
258      int i;
259 <    int mdOffset;
259 >    streamoff mdOffset;
260      int mdFileVersion;
261  
262   #ifdef IS_MPI            
# Line 721 | Line 721 | namespace OpenMD {
721          storageLayout |= DataStorage::dslTorque;
722        }
723      }
724 –    if (hasMultipoles) {
725 –      storageLayout |= DataStorage::dslElectroFrame;
726 –    }
724      if (hasFixedCharge || hasFluctuatingCharge) {
725        storageLayout |= DataStorage::dslSkippedCharge;
726      }
# Line 761 | Line 758 | namespace OpenMD {
758      if (simParams->getOutputElectricField()) {
759        storageLayout |= DataStorage::dslElectricField;
760      }
761 +
762      if (simParams->getOutputFluctuatingCharges()) {
763        storageLayout |= DataStorage::dslFlucQPosition;
764        storageLayout |= DataStorage::dslFlucQVelocity;
# Line 786 | Line 784 | namespace OpenMD {
784      int nGlobalAtoms = info->getNGlobalAtoms();
785      
786      beginAtomIndex = 0;
787 <    beginRigidBodyIndex = 0;
787 >    //rigidbody's index begins right after atom's
788 >    beginRigidBodyIndex = info->getNGlobalAtoms();
789      beginCutoffGroupIndex = 0;
790  
791      for(int i = 0; i < info->getNGlobalMolecules(); i++) {
# Line 904 | Line 903 | namespace OpenMD {
903      for (mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) {
904        int myGlobalIndex = mol->getGlobalIndex();
905        int globalIO = startingIOIndexForMol[myGlobalIndex];
906 <      for (StuntDouble* integrableObject = mol->beginIntegrableObject(ioi); integrableObject != NULL;
907 <           integrableObject = mol->nextIntegrableObject(ioi)) {
908 <        integrableObject->setGlobalIntegrableObjectIndex(globalIO);
909 <        IOIndexToIntegrableObject[globalIO] = integrableObject;
906 >      for (StuntDouble* sd = mol->beginIntegrableObject(ioi); sd != NULL;
907 >           sd = mol->nextIntegrableObject(ioi)) {
908 >        sd->setGlobalIntegrableObjectIndex(globalIO);
909 >        IOIndexToIntegrableObject[globalIO] = sd;
910          globalIO++;
911        }
912      }

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