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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 435 by mmeineke, Fri Mar 28 19:33:37 2003 UTC vs.
Revision 443 by mmeineke, Wed Apr 2 22:19:03 2003 UTC

# Line 314 | Line 314 | void SimSetup::createSim( void ){
314      
315      if(mol2proc[i] == worldRank ){
316        the_molecules[molIndex].setStampID( molCompType[i] );
317 +      the_molecules[molIndex].setMyIndex( molIndex );
318        molIndex++;
319      }
320    }
# Line 324 | Line 325 | void SimSetup::createSim( void ){
325    for(i=0; i<n_components; i++){
326      for(j=0; j<components_nmol[i]; j++ ){
327        the_molecules[molIndex].setStampID( i );
328 +      the_molecules[molIndex].setMyIndex( molIndex );
329        molIndex++;
330      }
331    }
# Line 333 | Line 335 | void SimSetup::createSim( void ){
335  
336  
337    if( simnfo->n_SRI ){
336 –    
337 –    std::cerr << "n_SRI = " << simnfo->n_SRI << "\n";
338      
339      Exclude::createArray(simnfo->n_SRI);
340      the_excludes = new Exclude*[simnfo->n_SRI];
341      for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
342      simnfo->globalExcludes = new int;
343 <    simnfo->n_exclude = tot_SRI;
343 >    simnfo->n_exclude = simnfo->n_SRI;
344    }
345    else{
346      
# Line 932 | Line 932 | void SimSetup::makeMolecules( void ){
932  
933  
934      the_molecules[i].initialize( info );
935 +
936 +
937      atomOffset += info.nAtoms;
938      delete[] theBonds;
939      delete[] theBends;

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