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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 620 by mmeineke, Tue Jul 15 18:52:16 2003 UTC vs.
Revision 621 by gezelter, Wed Jul 16 02:11:02 2003 UTC

# Line 398 | Line 398 | void SimSetup::initFromBass( void ){
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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