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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 1126 by gezelter, Fri Apr 6 21:53:43 2007 UTC vs.
Revision 1129 by chrisfen, Fri Apr 20 18:15:48 2007 UTC

# Line 954 | Line 954 | namespace oopse {
954  
955      // Check the cutoff policy
956      int cp =  TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default
957 +
958 +    // Set LJ shifting bools to false
959 +    ljsp_ = false;
960 +    ljsf_ = false;
961  
962      std::string myPolicy;
963      if (forceFieldOptions_.haveCutoffPolicy()){
# Line 1018 | Line 1022 | namespace oopse {
1022            simError();
1023          }
1024        }
1025 <      
1026 <      notifyFortranCutoffs(&rcut_, &rsw_);
1025 >
1026 >      if (simParams_->haveElectrostaticSummationMethod()) {
1027 >        std::string myMethod = simParams_->getElectrostaticSummationMethod();
1028 >        toUpper(myMethod);
1029 >        
1030 >        if (myMethod == "SHIFTED_POTENTIAL") {
1031 >          ljsp_ = true;
1032 >        } else if (myMethod == "SHIFTED_FORCE") {
1033 >          ljsf_ = true;
1034 >        }
1035 >      }
1036 >      notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_);
1037        
1038      } else {
1039        
# Line 1036 | Line 1050 | namespace oopse {
1050          if (simParams_->haveElectrostaticSummationMethod()) {
1051            std::string myMethod = simParams_->getElectrostaticSummationMethod();
1052            toUpper(myMethod);
1053 <          if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
1053 >      
1054 >      // For the time being, we're tethering the LJ shifted behavior to the
1055 >      // electrostaticSummationMethod keyword options
1056 >          if (myMethod == "SHIFTED_POTENTIAL") {
1057 >            ljsp_ = true;
1058 >          } else if (myMethod == "SHIFTED_FORCE") {
1059 >            ljsf_ = true;
1060 >          }
1061 >          if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
1062              if (simParams_->haveSwitchingRadius()){
1063                sprintf(painCave.errMsg,
1064                        "SimInfo Warning: A value was set for the switchingRadius\n"
# Line 1059 | Line 1081 | namespace oopse {
1081            simError();
1082            rsw_ = 0.85 * rcut_;
1083          }
1084 <        notifyFortranCutoffs(&rcut_, &rsw_);
1084 >
1085 >        notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_);
1086 >
1087        } else {
1088          // We didn't set rcut explicitly, and we don't have electrostatic atoms, so
1089          // We'll punt and let fortran figure out the cutoffs later.

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