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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 616 by mmeineke, Tue Jul 15 18:52:16 2003 UTC vs.
Revision 626 by mmeineke, Wed Jul 16 21:30:56 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 762 | Line 762 | void SimSetup::finalInfoCheck( void ){
762    MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD );
763   #endif //is_mpi
764  
765 +  double theEcr, theEst;
766  
767    if (globals->getUseRF() ) {
768      info->useReactionField = 1;
# Line 774 | Line 775 | void SimSetup::finalInfoCheck( void ){
775        painCave.isFatal = 0;
776        simError();
777        double smallest;
778 <      smallest = info->boxLx;
779 <      if (info->boxLy <= smallest) smallest = info->boxLy;
780 <      if (info->boxLz <= smallest) smallest = info->boxLz;
781 <      info->ecr = 0.5 * smallest;
778 >      smallest = info->boxL[0];
779 >      if (info->boxL[1] <= smallest) smallest = info->boxL[1];
780 >      if (info->boxL[2] <= smallest) smallest = info->boxL[2];
781 >      theEcr = 0.5 * smallest;
782      } else {
783 <      info->ecr        = globals->getECR();
783 >      theEcr = globals->getECR();
784      }
785  
786      if( !globals->haveEST() ){
# Line 789 | Line 790 | void SimSetup::finalInfoCheck( void ){
790                 );
791        painCave.isFatal = 0;
792        simError();
793 <      info->est = 0.05 * info->ecr;
793 >      theEst = 0.05 * theEcr;
794      } else {
795 <      info->est        = globals->getEST();
795 >      theEst= globals->getEST();
796      }
797 +
798 +    info->setEcr( theEcr, theEst );
799      
800      if(!globals->haveDielectric() ){
801        sprintf( painCave.errMsg,
# Line 808 | Line 811 | void SimSetup::finalInfoCheck( void ){
811      if (usesDipoles) {
812        
813        if( !globals->haveECR() ){
814 <        sprintf( painCave.errMsg,
815 <                 "SimSetup Warning: using default value of 1/2 the smallest "
816 <                 "box length for the electrostaticCutoffRadius.\n"
817 <                 "I hope you have a very fast processor!\n");
818 <        painCave.isFatal = 0;
819 <        simError();
820 <        double smallest;
821 <        smallest = info->boxLx;
822 <        if (info->boxLy <= smallest) smallest = info->boxLy;
823 <        if (info->boxLz <= smallest) smallest = info->boxLz;
824 <        info->ecr = 0.5 * smallest;
814 >        sprintf( painCave.errMsg,
815 >                 "SimSetup Warning: using default value of 1/2 the smallest "
816 >                 "box length for the electrostaticCutoffRadius.\n"
817 >                 "I hope you have a very fast processor!\n");
818 >        painCave.isFatal = 0;
819 >        simError();
820 >        double smallest;
821 >        smallest = info->boxL[0];
822 >        if (info->boxL[1] <= smallest) smallest = info->boxL[1];
823 >        if (info->boxL[2] <= smallest) smallest = info->boxL[2];
824 >        theEcr = 0.5 * smallest;
825        } else {
826 <        info->ecr        = globals->getECR();
826 >        theEcr = globals->getECR();
827        }
828        
829        if( !globals->haveEST() ){
830 <        sprintf( painCave.errMsg,
831 <                 "SimSetup Warning: using default value of 5%% of the "
832 <                 "electrostaticCutoffRadius for the "
833 <                 "electrostaticSkinThickness\n"
834 <                 );
835 <        painCave.isFatal = 0;
836 <        simError();
837 <        info->est = 0.05 * info->ecr;
838 <      } else {
839 <        info->est        = globals->getEST();
830 >        sprintf( painCave.errMsg,
831 >                 "SimSetup Warning: using default value of 0.05 * the "
832 >                 "electrostaticCutoffRadius for the "
833 >                 "electrostaticSkinThickness\n"
834 >                 );
835 >        painCave.isFatal = 0;
836 >        simError();
837 >        theEst = 0.05 * theEcr;
838 >      } else {
839 >        theEst= globals->getEST();
840        }
841 +
842 +      info->setEcr( theEcr, theEst );
843      }
844    }  
845  

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