| 94 |
|
|
| 95 |
|
void SimInfo::setBoxM( double theBox[3][3] ){ |
| 96 |
|
|
| 97 |
< |
int i, j, status; |
| 98 |
< |
double smallestBoxL, maxCutoff; |
| 97 |
> |
int i, j; |
| 98 |
|
double FortranHmat[9]; // to preserve compatibility with Fortran the |
| 99 |
|
// ordering in the array is as follows: |
| 100 |
|
// [ 0 3 6 ] |
| 301 |
|
void SimInfo::calcBoxL( void ){ |
| 302 |
|
|
| 303 |
|
double dx, dy, dz, dsq; |
| 305 |
– |
int i; |
| 304 |
|
|
| 305 |
|
// boxVol = Determinant of Hmat |
| 306 |
|
|
| 370 |
|
|
| 371 |
|
void SimInfo::wrapVector( double thePos[3] ){ |
| 372 |
|
|
| 373 |
< |
int i, j, k; |
| 373 |
> |
int i; |
| 374 |
|
double scaled[3]; |
| 375 |
|
|
| 376 |
|
if( !orthoRhombic ){ |
| 408 |
|
|
| 409 |
|
|
| 410 |
|
int SimInfo::getNDF(){ |
| 411 |
< |
int ndf_local, ndf; |
| 411 |
> |
int ndf_local; |
| 412 |
|
|
| 413 |
|
ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints; |
| 414 |
|
|
| 424 |
|
} |
| 425 |
|
|
| 426 |
|
int SimInfo::getNDFraw() { |
| 427 |
< |
int ndfRaw_local, ndfRaw; |
| 427 |
> |
int ndfRaw_local; |
| 428 |
|
|
| 429 |
|
// Raw degrees of freedom that we have to set |
| 430 |
|
ndfRaw_local = 3 * n_atoms + 3 * n_oriented; |
| 439 |
|
} |
| 440 |
|
|
| 441 |
|
int SimInfo::getNDFtranslational() { |
| 442 |
< |
int ndfTrans_local, ndfTrans; |
| 442 |
> |
int ndfTrans_local; |
| 443 |
|
|
| 444 |
|
ndfTrans_local = 3 * n_atoms - n_constraints; |
| 445 |
|
|
