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root/group/trunk/OOPSE/libmdtools/DumpWriter.cpp
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Comparing trunk/OOPSE/libmdtools/DumpWriter.cpp (file contents):
Revision 590 by mmeineke, Thu Jul 10 22:15:53 2003 UTC vs.
Revision 591 by gezelter, Fri Jul 11 01:15:28 2003 UTC

# Line 147 | Line 147 | void DumpWriter::writeDump( double currentTime ){
147    if( worldRank == 0 ){
148      outFile << mpiSim->getTotAtoms() << "\n";
149    
150 <    outFile << currentTime << "\t"
151 <            << entry_plug->Hmat[0] << "\t"
152 <            << entry_plug->Hmat[1] << "\t"
153 <            << entry_plug->Hmat[2] << "\t"
150 >    outFile << currentTime << ";\t"
151 >            << entry_plug->Hmat[0][0] << "\t"
152 >            << entry_plug->Hmat[1][0] << "\t"
153 >            << entry_plug->Hmat[2][0] << ";\t"
154        
155 <            << entry_plug->Hmat[3] << "\t"
156 <            << entry_plug->Hmat[4] << "\t"
157 <            << entry_plug->Hmat[5] << "\t"
155 >            << entry_plug->Hmat[0][1] << "\t"
156 >            << entry_plug->Hmat[1][1] << "\t"
157 >            << entry_plug->Hmat[2][1] << ";\t"
158        
159 <            << entry_plug->Hmat[6] << "\t"
160 <            << entry_plug->Hmat[7] << "\t"
161 <            << entry_plug->Hmat[8] << "\n";
162 <    ;
159 >            << entry_plug->Hmat[0][2] << "\t"
160 >            << entry_plug->Hmat[1][2] << "\t"
161 >            << entry_plug->Hmat[2][2] << ";\n";
162 >    
163      outFile.flush();
164      for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
165        // Get the Node number which has this atom;
# Line 370 | Line 370 | void DumpWriter::writeFinal(double finalTime){
370      
371    finalOut << nAtoms << "\n";
372      
373 <  finalOut << finalTime << "\t"
373 >  finalOut << finalTime << ";\t"
374             << entry_plug->Hmat[0][0] << "\t"
375             << entry_plug->Hmat[1][0] << "\t"
376 <           << entry_plug->Hmat[2][0] << "\t"
376 >           << entry_plug->Hmat[2][0] << ";\t"
377      
378             << entry_plug->Hmat[0][1] << "\t"
379             << entry_plug->Hmat[1][1] << "\t"
380 <           << entry_plug->Hmat[2][1] << "\t"
380 >           << entry_plug->Hmat[2][1] << ";\t"
381      
382             << entry_plug->Hmat[0][2] << "\t"
383             << entry_plug->Hmat[1][2] << "\t"
384 <           << entry_plug->Hmat[2][2] << "\n";
384 >           << entry_plug->Hmat[2][2] << ";\n";
385    
386    for( i=0; i<nAtoms; i++ ){
387        
# Line 437 | Line 437 | void DumpWriter::writeFinal(double finalTime){
437    if( worldRank == 0 ){
438      finalOut << mpiSim->getTotAtoms() << "\n";
439      
440 <    finalOut << finalTime << "\t"
441 <             << entry_plug->Hmat[0] << "\t"
442 <             << entry_plug->Hmat[1] << "\t"
443 <             << entry_plug->Hmat[2] << "\t"
444 <      
445 <             << entry_plug->Hmat[3] << "\t"
446 <             << entry_plug->Hmat[4] << "\t"
447 <             << entry_plug->Hmat[5] << "\t"
440 >    finalOut << finalTime << ";\t"
441 >             << entry_plug->Hmat[0][0] << "\t"
442 >             << entry_plug->Hmat[1][0] << "\t"
443 >             << entry_plug->Hmat[2][0] << ";\t"
444        
445 <             << entry_plug->Hmat[6] << "\t"
446 <             << entry_plug->Hmat[7] << "\t"
447 <             << entry_plug->Hmat[8] << "\n";
445 >             << entry_plug->Hmat[0][1] << "\t"
446 >             << entry_plug->Hmat[1][1] << "\t"
447 >             << entry_plug->Hmat[2][1] << ";\t"
448 >      
449 >             << entry_plug->Hmat[0][2] << "\t"
450 >             << entry_plug->Hmat[1][2] << "\t"
451 >             << entry_plug->Hmat[2][2] << ";\n";
452      
453      for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
454        // Get the Node number which has this molecule:

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