94 |
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|
95 |
|
void SimInfo::setBoxM( double theBox[3][3] ){ |
96 |
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|
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 ){ |