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root/OpenMD/trunk/src/brains/SimInfo.cpp
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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 1045 by chrisfen, Thu Sep 21 18:25:17 2006 UTC vs.
Revision 1089 by chrisfen, Wed Nov 1 22:22:44 2006 UTC

# Line 669 | Line 669 | namespace oopse {
669      // set the useRF logical
670      useRF = 0;
671      useSF = 0;
672 +    useSP = 0;
673  
674  
675      if (simParams_->haveElectrostaticSummationMethod()) {
676        std::string myMethod = simParams_->getElectrostaticSummationMethod();
677        toUpper(myMethod);
678        if (myMethod == "REACTION_FIELD"){
679 <        useRF=1;
679 >        useRF = 1;
680        } else if (myMethod == "SHIFTED_FORCE"){
681          useSF = 1;
682        } else if (myMethod == "SHIFTED_POTENTIAL"){
# Line 783 | Line 784 | namespace oopse {
784      fInfo_.SIM_uses_SF = useSF;
785      fInfo_.SIM_uses_SP = useSP;
786      fInfo_.SIM_uses_BoxDipole = useBoxDipole;
786 –
787 –    if( myMethod == "REACTION_FIELD") {
788 –      
789 –      if (simParams_->haveDielectric()) {
790 –        fInfo_.dielect = simParams_->getDielectric();
791 –      } else {
792 –        sprintf(painCave.errMsg,
793 –                "SimSetup Error: No Dielectric constant was set.\n"
794 –                "\tYou are trying to use Reaction Field without"
795 –                "\tsetting a dielectric constant!\n");
796 –        painCave.isFatal = 1;
797 –        simError();
798 –      }      
799 –    }
800 –
787    }
788  
789    void SimInfo::setupFortranSim() {
# Line 1075 | Line 1061 | namespace oopse {
1061      RealType dielectric;
1062      
1063      errorOut = isError;
1078 –    dielectric = simParams_->getDielectric();
1064  
1065      if (simParams_->haveElectrostaticSummationMethod()) {
1066        std::string myMethod = simParams_->getElectrostaticSummationMethod();
# Line 1092 | Line 1077 | namespace oopse {
1077              if (myMethod == "SHIFTED_FORCE") {            
1078                esm = SHIFTED_FORCE;
1079              } else {
1080 <              if (myMethod == "REACTION_FIELD") {            
1080 >              if (myMethod == "REACTION_FIELD") {
1081                  esm = REACTION_FIELD;
1082 +                dielectric = simParams_->getDielectric();
1083 +                if (!simParams_->haveDielectric()) {
1084 +                  // throw warning
1085 +                  sprintf( painCave.errMsg,
1086 +                           "SimInfo warning: dielectric was not specified in the input file\n\tfor the reaction field correction method.\n"
1087 +                           "\tA default value of %f will be used for the dielectric.\n", dielectric);
1088 +                  painCave.isFatal = 0;
1089 +                  simError();
1090 +                }
1091                } else {
1092                  // throw error        
1093                  sprintf( painCave.errMsg,
# Line 1132 | Line 1126 | namespace oopse {
1126                       "\tA default value of %f (1/ang) will be used for the cutoff of\n\t%f (ang).\n", alphaVal, rcut_);
1127              painCave.isFatal = 0;
1128              simError();
1129 +          } else {
1130 +            alphaVal = simParams_->getDampingAlpha();
1131            }
1132 +          
1133          } else {
1134            // throw error        
1135            sprintf( painCave.errMsg,

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