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root/OpenMD/branches/development/src/brains/SimInfo.cpp
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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 709 by chrisfen, Wed Nov 2 20:36:15 2005 UTC vs.
Revision 720 by chrisfen, Tue Nov 8 13:32:06 2005 UTC

# Line 54 | Line 54
54   #include "primitives/Molecule.hpp"
55   #include "UseTheForce/fCutoffPolicy.h"
56   #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
57 < #include "UseTheForce/DarkSide/fScreeningMethod.h"
57 > #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
58   #include "UseTheForce/doForces_interface.h"
59   #include "UseTheForce/DarkSide/electrostatic_interface.h"
60   #include "UseTheForce/notifyCutoffs_interface.h"
# Line 529 | Line 529 | namespace oopse {
529      //usePBC and useRF are from simParams
530      int usePBC = simParams_->getUsePeriodicBoundaryConditions();
531      int useRF;
532 <    int useDW;
532 >    int useSF;
533      std::string myMethod;
534  
535      // set the useRF logical
536      useRF = 0;
537 <    useDW = 0;
537 >    useSF = 0;
538  
539  
540      if (simParams_->haveElectrostaticSummationMethod()) {
# Line 543 | Line 543 | namespace oopse {
543        if (myMethod == "REACTION_FIELD") {
544          useRF=1;
545        } else {
546 <        if (myMethod == "SHIFTED_POTENTIAL") {
547 <          useDW = 1;
546 >        if (myMethod == "SHIFTED_FORCE") {
547 >          useSF = 1;
548          }
549        }
550      }
# Line 613 | Line 613 | namespace oopse {
613      temp = useRF;
614      MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
615  
616 <    temp = useDW;
617 <    MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
616 >    temp = useSF;
617 >    MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
618  
619   #endif
620  
# Line 631 | Line 631 | namespace oopse {
631      fInfo_.SIM_uses_Shapes = useShape;
632      fInfo_.SIM_uses_FLARB = useFLARB;
633      fInfo_.SIM_uses_RF = useRF;
634 <    fInfo_.SIM_uses_DampedWolf = useDW;
634 >    fInfo_.SIM_uses_SF = useSF;
635  
636      if( myMethod == "REACTION_FIELD") {
637        
# Line 945 | Line 945 | namespace oopse {
945        }
946      }
947      
948 <    if (simParams_->haveScreeningMethod()) {
949 <      std::string myScreen = simParams_->getScreeningMethod();
948 >    if (simParams_->haveElectrostaticScreeningMethod()) {
949 >      std::string myScreen = simParams_->getElectrostaticScreeningMethod();
950        toUpper(myScreen);
951        if (myScreen == "UNDAMPED") {
952          sm = UNDAMPED;
# Line 958 | Line 958 | namespace oopse {
958              sprintf( painCave.errMsg,
959                       "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used.", alphaVal);
960              painCave.isFatal = 0;
961 –            simError();
962 –          } else {
963 –            // throw error        
964 –            sprintf( painCave.errMsg,
965 –                     "SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() );
966 –            painCave.isFatal = 1;
961              simError();
962            }
963 +        } else {
964 +          // throw error        
965 +          sprintf( painCave.errMsg,
966 +                   "SimInfo error: Unknown electrostaticScreeningMethod. (Input file specified %s .)\n\telectrostaticScreeningMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() );
967 +          painCave.isFatal = 1;
968 +          simError();
969          }
970        }
971      }
972 +    
973      // let's pass some summation method variables to fortran
974      setElectrostaticSummationMethod( &esm );
975      setScreeningMethod( &sm );

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