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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 1769 by gezelter, Mon Jul 9 14:15:52 2012 UTC vs.
Revision 1794 by gezelter, Thu Sep 6 19:44:06 2012 UTC

# Line 258 | Line 258 | namespace OpenMD {
258      int i;
259      streamoff mdOffset;
260      int mdFileVersion;
261 +
262  
263   #ifdef IS_MPI            
264      const int masterNode = 0;
265      if (worldRank == masterNode) {
266   #endif
267  
268 <      std::ifstream mdFile_(mdFileName.c_str());
268 >      std::ifstream mdFile_;
269 >      mdFile_.open(mdFileName.c_str(), ifstream::in | ifstream::binary);
270        
271        if (mdFile_.fail()) {
272          sprintf(painCave.errMsg,
# Line 673 | Line 675 | namespace OpenMD {
675      set<AtomType*>::iterator i;
676      bool hasDirectionalAtoms = false;
677      bool hasFixedCharge = false;
678 <    bool hasMultipoles = false;    
678 >    bool hasDipoles = false;    
679 >    bool hasQuadrupoles = false;    
680      bool hasPolarizable = false;    
681      bool hasFluctuatingCharge = false;    
682      bool hasMetallic = false;
# Line 695 | Line 698 | namespace OpenMD {
698        if (da.isDirectional()){
699          hasDirectionalAtoms = true;
700        }
701 <      if (ma.isMultipole()){
702 <        hasMultipoles = true;
701 >      if (ma.isDipole()){
702 >        hasDipoles = true;
703 >      }
704 >      if (ma.isQuadrupole()){
705 >        hasQuadrupoles = true;
706        }
707        if (ea.isEAM() || sca.isSuttonChen()){
708          hasMetallic = true;
# Line 721 | Line 727 | namespace OpenMD {
727          storageLayout |= DataStorage::dslTorque;
728        }
729      }
730 <    if (hasMultipoles) {
731 <      storageLayout |= DataStorage::dslElectroFrame;
730 >    if (hasDipoles) {
731 >      storageLayout |= DataStorage::dslDipole;
732      }
733 +    if (hasQuadrupoles) {
734 +      storageLayout |= DataStorage::dslQuadrupole;
735 +    }
736      if (hasFixedCharge || hasFluctuatingCharge) {
737        storageLayout |= DataStorage::dslSkippedCharge;
738      }
# Line 761 | Line 770 | namespace OpenMD {
770      if (simParams->getOutputElectricField()) {
771        storageLayout |= DataStorage::dslElectricField;
772      }
773 +
774      if (simParams->getOutputFluctuatingCharges()) {
775        storageLayout |= DataStorage::dslFlucQPosition;
776        storageLayout |= DataStorage::dslFlucQVelocity;

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