81 |
|
|
82 |
|
outFile << nAtoms << "\n"; |
83 |
|
|
84 |
< |
outFile << currentTime << "\t" |
85 |
< |
<< entry_plug->Hmat[0] << "\t" |
86 |
< |
<< entry_plug->Hmat[1] << "\t" |
87 |
< |
<< entry_plug->Hmat[2] << "\t" |
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[3] << "\t" |
90 |
< |
<< entry_plug->Hmat[4] << "\t" |
91 |
< |
<< entry_plug->Hmat[5] << "\t" |
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[6] << "\t" |
94 |
< |
<< entry_plug->Hmat[7] << "\t" |
95 |
< |
<< entry_plug->Hmat[8] << "\n"; |
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 |
|
|
371 |
|
finalOut << nAtoms << "\n"; |
372 |
|
|
373 |
|
finalOut << finalTime << "\t" |
374 |
< |
<< entry_plug->Hmat[0] << "\t" |
375 |
< |
<< entry_plug->Hmat[1] << "\t" |
376 |
< |
<< entry_plug->Hmat[2] << "\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[3] << "\t" |
379 |
< |
<< entry_plug->Hmat[4] << "\t" |
380 |
< |
<< entry_plug->Hmat[5] << "\t" |
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[6] << "\t" |
383 |
< |
<< entry_plug->Hmat[7] << "\t" |
384 |
< |
<< entry_plug->Hmat[8] << "\n"; |
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 |
|
|