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root/group/trunk/OOPSE/libmdtools/DumpWriter.cpp
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Comparing trunk/OOPSE/libmdtools/DumpWriter.cpp (file contents):
Revision 447 by mmeineke, Thu Apr 3 20:21:54 2003 UTC vs.
Revision 572 by mmeineke, Wed Jul 2 21:26:55 2003 UTC

# Line 27 | Line 27 | DumpWriter::DumpWriter( SimInfo* the_entry_plug ){
27    if(worldRank == 0 ){
28   #endif // is_mpi
29      
30 –
31 –    
30      strcpy( outName, entry_plug->sampleName );
31      
32      outFile.open(outName, ios::out | ios::trunc );
# Line 41 | Line 39 | DumpWriter::DumpWriter( SimInfo* the_entry_plug ){
39        painCave.isFatal = 1;
40        simError();
41      }
42 <  
42 >
43      //outFile.setf( ios::scientific );
44  
45   #ifdef IS_MPI
# Line 72 | Line 70 | void DumpWriter::writeDump( double currentTime ){
70    char tempBuffer[BUFFERSIZE];
71    char writeLine[BUFFERSIZE];
72  
73 <  int i, j, which_node, done, game_over, which_atom, local_index;
73 >  int i, j, which_node, done, which_atom, local_index;
74    double q[4];
75    DirectionalAtom* dAtom;
76    int nAtoms = entry_plug->n_atoms;
# Line 84 | Line 82 | void DumpWriter::writeDump( double currentTime ){
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";
85 >          << entry_plug->Hmat[0] << "\t"
86 >          << entry_plug->Hmat[1] << "\t"
87 >          << entry_plug->Hmat[2] << "\t"
88 >
89 >          << entry_plug->Hmat[3] << "\t"
90 >          << entry_plug->Hmat[4] << "\t"
91 >          << entry_plug->Hmat[5] << "\t"
92 >
93 >          << entry_plug->Hmat[6] << "\t"
94 >          << entry_plug->Hmat[7] << "\t"
95 >          << entry_plug->Hmat[8] << "\n";
96      
97    for( i=0; i<nAtoms; i++ ){
98        
# Line 140 | Line 146 | void DumpWriter::writeDump( double currentTime ){
146    
147    if( worldRank == 0 ){
148      outFile << mpiSim->getTotAtoms() << "\n";
149 <    
149 >  
150      outFile << currentTime << "\t"
151 <            << entry_plug->box_x << "\t"
152 <            << entry_plug->box_y << "\t"
153 <            << entry_plug->box_z << "\n";
151 >            << entry_plug->Hmat[0] << "\t"
152 >            << entry_plug->Hmat[1] << "\t"
153 >            << entry_plug->Hmat[2] << "\t"
154 >      
155 >            << entry_plug->Hmat[3] << "\t"
156 >            << entry_plug->Hmat[4] << "\t"
157 >            << entry_plug->Hmat[5] << "\t"
158 >      
159 >            << entry_plug->Hmat[6] << "\t"
160 >            << entry_plug->Hmat[7] << "\t"
161 >            << entry_plug->Hmat[8] << "\n";
162 >    ;
163      outFile.flush();
164      for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
165        // Get the Node number which has this atom;
# Line 309 | Line 324 | void DumpWriter::writeDump( double currentTime ){
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 355 | 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] << "\t"
375 >           << entry_plug->Hmat[1] << "\t"
376 >           << entry_plug->Hmat[2] << "\t"
377 >    
378 >           << entry_plug->Hmat[3] << "\t"
379 >           << entry_plug->Hmat[4] << "\t"
380 >           << entry_plug->Hmat[5] << "\t"
381 >    
382 >           << entry_plug->Hmat[6] << "\t"
383 >           << entry_plug->Hmat[7] << "\t"
384 >           << entry_plug->Hmat[8] << "\n";
385    
386    for( i=0; i<nAtoms; i++ ){
387        
# Line 413 | 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] << "\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"
448 >      
449 >             << entry_plug->Hmat[6] << "\t"
450 >             << entry_plug->Hmat[7] << "\t"
451 >             << entry_plug->Hmat[8] << "\n";
452      
453      for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
454        // Get the Node number which has this molecule:

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