398 |
|
have_extra =1; |
399 |
|
|
400 |
|
n_cells = (int)temp3 - 1; |
401 |
< |
cellx = info->boxLx / temp3; |
402 |
< |
celly = info->boxLy / temp3; |
403 |
< |
cellz = info->boxLz / temp3; |
401 |
> |
cellx = info->boxL[0] / temp3; |
402 |
> |
celly = info->boxL[1] / temp3; |
403 |
> |
cellz = info->boxL[2] / temp3; |
404 |
|
n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells ); |
405 |
|
temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) ); |
406 |
|
n_per_extra = (int)ceil( temp1 ); |
415 |
|
} |
416 |
|
else{ |
417 |
|
n_cells = (int)temp3; |
418 |
< |
cellx = info->boxLx / temp3; |
419 |
< |
celly = info->boxLy / temp3; |
420 |
< |
cellz = info->boxLz / temp3; |
418 |
> |
cellx = info->boxL[0] / temp3; |
419 |
> |
celly = info->boxL[1] / temp3; |
420 |
> |
cellz = info->boxL[2] / temp3; |
421 |
|
} |
422 |
|
|
423 |
|
current_mol = 0; |
774 |
|
painCave.isFatal = 0; |
775 |
|
simError(); |
776 |
|
double smallest; |
777 |
< |
smallest = info->boxLx; |
778 |
< |
if (info->boxLy <= smallest) smallest = info->boxLy; |
779 |
< |
if (info->boxLz <= smallest) smallest = info->boxLz; |
777 |
> |
smallest = info->boxL[0]; |
778 |
> |
if (info->boxL[1] <= smallest) smallest = info->boxL[1]; |
779 |
> |
if (info->boxL[2] <= smallest) smallest = info->boxL[2]; |
780 |
|
info->ecr = 0.5 * smallest; |
781 |
|
} else { |
782 |
|
info->ecr = globals->getECR(); |
815 |
|
painCave.isFatal = 0; |
816 |
|
simError(); |
817 |
|
double smallest; |
818 |
< |
smallest = info->boxLx; |
819 |
< |
if (info->boxLy <= smallest) smallest = info->boxLy; |
820 |
< |
if (info->boxLz <= smallest) smallest = info->boxLz; |
818 |
> |
smallest = info->boxL[0]; |
819 |
> |
if (info->boxL[1] <= smallest) smallest = info->boxL[1]; |
820 |
> |
if (info->boxL[2] <= smallest) smallest = info->boxL[2]; |
821 |
|
info->ecr = 0.5 * smallest; |
822 |
|
} else { |
823 |
|
info->ecr = globals->getECR(); |