ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/brains/SimInfo.cpp
(Generate patch)

Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 691 by chrisfen, Wed Oct 19 19:24:40 2005 UTC vs.
Revision 705 by chrisfen, Tue Nov 1 19:14:27 2005 UTC

# Line 528 | Line 528 | namespace oopse {
528      //usePBC and useRF are from simParams
529      int usePBC = simParams_->getUsePeriodicBoundaryConditions();
530      int useRF;
531 +    int useDW;
532      std::string myMethod;
533  
534      // set the useRF logical
535      useRF = 0;
536 +    useDW = 0;
537  
538  
539      if (simParams_->haveElectrostaticSummationMethod()) {
# Line 539 | Line 541 | namespace oopse {
541        toUpper(myMethod);
542        if (myMethod == "REACTION_FIELD") {
543          useRF=1;
544 +      } else {
545 +        if (myMethod == "DAMPED_WOLF") {
546 +          useDW = 1;
547 +        }
548        }
549      }
550  
# Line 606 | Line 612 | namespace oopse {
612      temp = useRF;
613      MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
614  
615 +    temp = useDW;
616 +    MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
617 +
618   #endif
619  
620      fInfo_.SIM_uses_PBC = usePBC;    
# Line 621 | Line 630 | namespace oopse {
630      fInfo_.SIM_uses_Shapes = useShape;
631      fInfo_.SIM_uses_FLARB = useFLARB;
632      fInfo_.SIM_uses_RF = useRF;
633 +    fInfo_.SIM_uses_DampedWolf = useDW;
634  
635      if( myMethod == "REACTION_FIELD") {
636        
# Line 635 | Line 645 | namespace oopse {
645          simError();
646        }      
647      }
648 +
649    }
650  
651    void SimInfo::setupFortranSim() {
# Line 824 | Line 835 | namespace oopse {
835          sprintf(painCave.errMsg,
836                  "SimCreator Warning: No value was set for switchingRadius.\n"
837                  "\tOOPSE will use a default value of\n"
838 <                "\t0.95 * cutoffRadius for the switchingRadius\n");
838 >                "\t0.85 * cutoffRadius for the switchingRadius\n");
839          painCave.isFatal = 0;
840          simError();
841 <        rsw = 0.95 * rcut;
841 >        rsw = 0.85 * rcut;
842        } else{
843          rsw = simParams_->getSwitchingRadius();
844        }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines