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root/group/trunk/OOPSE/libmdtools/DumpWriter.cpp
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Comparing trunk/OOPSE/libmdtools/DumpWriter.cpp (file contents):
Revision 483 by gezelter, Wed Apr 9 04:06:43 2003 UTC vs.
Revision 591 by gezelter, Fri Jul 11 01:15:28 2003 UTC

# Line 81 | Line 81 | void DumpWriter::writeDump( double currentTime ){
81      
82    outFile << nAtoms << "\n";
83      
84 <  outFile << currentTime << "\t"
85 <          << entry_plug->box_x << "\t"
86 <          << entry_plug->box_y << "\t"
87 <          << entry_plug->box_z << "\n";
84 >  outFile << currentTime << ";\t"
85 >          << entry_plug->Hmat[0][0] << "\t"
86 >          << entry_plug->Hmat[1][0] << "\t"
87 >          << entry_plug->Hmat[2][0] << ";\t"
88 >
89 >          << entry_plug->Hmat[0][1] << "\t"
90 >          << entry_plug->Hmat[1][1] << "\t"
91 >          << entry_plug->Hmat[2][1] << ";\t"
92 >
93 >          << entry_plug->Hmat[0][2] << "\t"
94 >          << entry_plug->Hmat[1][2] << "\t"
95 >          << entry_plug->Hmat[2][2] << ";\n";
96      
97    for( i=0; i<nAtoms; i++ ){
98        
# Line 138 | Line 146 | void DumpWriter::writeDump( double currentTime ){
146    
147    if( worldRank == 0 ){
148      outFile << mpiSim->getTotAtoms() << "\n";
149 +  
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[0][1] << "\t"
156 +            << entry_plug->Hmat[1][1] << "\t"
157 +            << entry_plug->Hmat[2][1] << ";\t"
158 +      
159 +            << entry_plug->Hmat[0][2] << "\t"
160 +            << entry_plug->Hmat[1][2] << "\t"
161 +            << entry_plug->Hmat[2][2] << ";\n";
162      
142 –    outFile << currentTime << "\t"
143 –            << entry_plug->box_x << "\t"
144 –            << entry_plug->box_y << "\t"
145 –            << entry_plug->box_z << "\n";
163      outFile.flush();
164      for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
165        // Get the Node number which has this atom;
# Line 307 | Line 324 | void DumpWriter::writeFinal(){
324   #endif // is_mpi
325   }
326  
327 < void DumpWriter::writeFinal(){
327 > void DumpWriter::writeFinal(double finalTime){
328  
329    char finalName[500];
330    ofstream finalOut;
# Line 353 | Line 370 | void DumpWriter::writeFinal(){
370      
371    finalOut << nAtoms << "\n";
372      
373 <  finalOut << entry_plug->box_x << "\t"
374 <           << entry_plug->box_y << "\t"
375 <           << entry_plug->box_z << "\n";
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"
377 >    
378 >           << entry_plug->Hmat[0][1] << "\t"
379 >           << entry_plug->Hmat[1][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";
385    
386    for( i=0; i<nAtoms; i++ ){
387        
# Line 411 | Line 437 | void DumpWriter::writeFinal(){
437    if( worldRank == 0 ){
438      finalOut << mpiSim->getTotAtoms() << "\n";
439      
440 <    finalOut << entry_plug->box_x << "\t"
441 <            << entry_plug->box_y << "\t"
442 <            << entry_plug->box_z << "\n";
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[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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