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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 845 by gezelter, Thu Oct 30 18:59:20 2003 UTC vs.
Revision 859 by mmeineke, Mon Nov 10 21:50:36 2003 UTC

# Line 103 | Line 103 | void SimSetup::createSim(void){
103  
104    sysObjectsCreation();
105  
106 +  // check on the post processing info
107 +
108 +  finalInfoCheck();
109 +
110    // initialize the system coordinates
111  
112    if ( !initSuspend ){
# Line 112 | Line 116 | void SimSetup::createSim(void){
116        info[0].currentTime = 0.0;
117    }  
118  
115  // check on the post processing info
116
117  finalInfoCheck();
118
119    // make the output filenames
120  
121    makeOutNames();
# Line 699 | Line 699 | void SimSetup::gatherInfo(void){
699      
700      if (globals->haveTempSet())
701        info[i].setTemp = globals->getTempSet();
702 +
703 +    // check for the extended State init
704 +
705 +    info[i].useInitXSstate = globals->getUseInitXSstate();
706 +    info[i].orthoTolerance = globals->getOrthoBoxTolerance();
707      
708    }
709    
# Line 776 | Line 781 | void SimSetup::finalInfoCheck(void){
781  
782        if (!globals->haveECR()){
783          sprintf(painCave.errMsg,
784 <                "SimSetup Warning: using default value of 1/2 the smallest "
785 <                "box length for the electrostaticCutoffRadius.\n"
781 <                "I hope you have a very fast processor!\n");
784 >                "SimSetup Warning: using default value of 15.0 angstroms"
785 >                "box length for the electrostaticCutoffRadius.\n");
786          painCave.isFatal = 0;
787          simError();
788 <        double smallest;
785 <        smallest = info[i].boxL[0];
786 <        if (info[i].boxL[1] <= smallest)
787 <          smallest = info[i].boxL[1];
788 <        if (info[i].boxL[2] <= smallest)
789 <          smallest = info[i].boxL[2];
790 <        theEcr = 0.5 * smallest;
788 >        theEcr = 15.0;
789        }
790        else{
791          theEcr = globals->getECR();
# Line 820 | Line 818 | void SimSetup::finalInfoCheck(void){
818        if (usesDipoles){
819          if (!globals->haveECR()){
820            sprintf(painCave.errMsg,
821 <                  "SimSetup Warning: using default value of 1/2 the smallest "
822 <                  "box length for the electrostaticCutoffRadius.\n"
823 <                  "I hope you have a very fast processor!\n");
824 <          painCave.isFatal = 0;
825 <          simError();
828 <          double smallest;
829 <          smallest = info[i].boxL[0];
830 <          if (info[i].boxL[1] <= smallest)
831 <            smallest = info[i].boxL[1];
832 <          if (info[i].boxL[2] <= smallest)
833 <            smallest = info[i].boxL[2];
834 <          theEcr = 0.5 * smallest;
821 >                  "SimSetup Warning: using default value of 15.0 angstroms"
822 >                  "box length for the electrostaticCutoffRadius.\n");
823 >          painCave.isFatal = 0;
824 >          simError();
825 >          theEcr = 15.0;
826          }
827          else{
828            theEcr = globals->getECR();
829          }
830 <
830 >        
831          if (!globals->haveEST()){
832            sprintf(painCave.errMsg,
833                    "SimSetup Warning: using default value of 0.05 * the "
# Line 849 | Line 840 | void SimSetup::finalInfoCheck(void){
840          else{
841            theEst = globals->getEST();
842          }
843 <
843 >        
844          info[i].setDefaultEcr(theEcr, theEst);
845        }
846      }
856    info[i].checkCutOffs();
847    }
858
848   #ifdef IS_MPI
849    strcpy(checkPointMsg, "post processing checks out");
850    MPIcheckPoint();
851   #endif // is_mpi
852   }
853 <
853 >  
854   void SimSetup::initSystemCoords(void){
855    int i;
856  
# Line 889 | Line 878 | void SimSetup::initSystemCoords(void){
878      delete fileInit;
879    }
880    else{
881 < #ifdef IS_MPI
893 <
881 >    
882      // no init from bass
883 <
883 >    
884      sprintf(painCave.errMsg,
885 <            "Cannot intialize a parallel simulation without an initial configuration file.\n");
885 >            "Cannot intialize a simulation without an initial configuration file.\n");
886      painCave.isFatal = 1;;
887      simError();
888 <
901 < #else
902 <
903 <    initFromBass();
904 <
905 <
906 < #endif
888 >    
889    }
890  
891   #ifdef IS_MPI

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