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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 609 by chrisfen, Fri Sep 16 21:07:45 2005 UTC vs.
Revision 610 by chrisfen, Sun Sep 18 20:45:38 2005 UTC

# Line 55 | Line 55
55   #include "UseTheForce/fCutoffPolicy.h"
56   #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
57   #include "UseTheForce/doForces_interface.h"
58 + #include "UseTheForce/DarkSide/electrostatic_interface.h"
59   #include "UseTheForce/notifyCutoffs_interface.h"
60   #include "utils/MemoryUtils.hpp"
61   #include "utils/simError.h"
# Line 857 | Line 858 | namespace oopse {
858        }
859      }
860      notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp);
861 +    // also send cutoff notification to electrostatics
862 +    setElectrostaticCutoffRadius(&rcut_);
863    }
864  
865    void SimInfo::setupElectrostaticSummationMethod( int isError ) {    
# Line 864 | Line 867 | namespace oopse {
867      int errorOut;
868      int esm =  NONE;
869      double alphaVal;
870 +    double dielectric;
871  
872      errorOut = isError;
873 +    alphaVal = simParams_->getDampingAlpha();
874 +    dielectric = simParams_->getDielectric();
875  
876      if (simParams_->haveElectrostaticSummationMethod()) {
877        std::string myMethod = simParams_->getElectrostaticSummationMethod();
# Line 880 | Line 886 | namespace oopse {
886              if (!simParams_->haveDampingAlpha()) {
887                //throw error
888                sprintf( painCave.errMsg,
889 <                       "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", simParams_->getDampingAlpha());
889 >                       "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", alphaVal);
890                painCave.isFatal = 0;
891                simError();
892              }
887 –            alphaVal = simParams_->getDampingAlpha();
893            } else {
894              if (myMethod == "REACTION_FIELD") {
895                esm = REACTION_FIELD;
# Line 899 | Line 904 | namespace oopse {
904          }
905        }
906      }
907 <    initFortranFF( &esm, &alphaVal, &errorOut );
907 >    // let's pass some summation method variables to fortran
908 >    setElectrostaticSummationMethod( &esm );
909 >    setDampedWolfAlpha( &alphaVal );
910 >    setReactionFieldDielectric( &dielectric );
911 >    initFortranFF( &esm, &errorOut );
912    }
913  
914    void SimInfo::addProperty(GenericData* genData) {

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