# | Line 398 | Line 398 | void SimSetup::initFromBass( void ){ | |
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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 ); | |
# | Line 415 | Line 415 | void SimSetup::initFromBass( void ){ | |
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; | |
# | Line 774 | Line 774 | void SimSetup::finalInfoCheck( void ){ | |
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(); | |
# | Line 815 | Line 815 | void SimSetup::finalInfoCheck( void ){ | |
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(); |
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