# | Line 23 | Line 23 | DumpWriter::DumpWriter( SimInfo* the_entry_plug ){ | |
---|---|---|
23 | ||
24 | entry_plug = the_entry_plug; | |
25 | ||
26 | – | std::cerr << "Look at me I'm a freebird!\n"; |
27 | – | |
26 | #ifdef IS_MPI | |
27 | if(worldRank == 0 ){ | |
28 | #endif // is_mpi | |
29 | ||
32 | – | |
33 | – | |
30 | strcpy( outName, entry_plug->sampleName ); | |
31 | ||
32 | outFile.open(outName, ios::out | ios::trunc ); | |
# | Line 44 | Line 40 | DumpWriter::DumpWriter( SimInfo* the_entry_plug ){ | |
40 | simError(); | |
41 | } | |
42 | ||
47 | – | std::cerr << "me TOO!\n"; |
48 | – | |
43 | //outFile.setf( ios::scientific ); | |
44 | ||
45 | #ifdef IS_MPI | |
# | Line 87 | 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 144 | 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 | ||
148 | – | outFile << currentTime << "\t" |
149 | – | << entry_plug->box_x << "\t" |
150 | – | << entry_plug->box_y << "\t" |
151 | – | << 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 313 | 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 359 | 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 417 | 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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