--- trunk/OOPSE-4/src/io/Globals.cpp 2005/12/16 18:26:41 2515 +++ trunk/OOPSE-4/src/io/Globals.cpp 2006/01/12 14:31:33 2549 @@ -130,7 +130,7 @@ void Globals::validate() { CheckParameter(ForceField, isNotEmpty()); CheckParameter(TargetTemp, isPositive()); - CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf")) || isEqualIgnoreCase(std::string("NPTxyz")) ); + CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") ); CheckParameter(Dt, isPositive()); CheckParameter(RunTime, isPositive()); CheckParameter(InitialConfig, isNotEmpty()); @@ -148,7 +148,7 @@ void Globals::validate() { CheckParameter(ZconsTime, isPositive()); CheckParameter(ZconsTol, isPositive()); CheckParameter(Seed, isPositive()); - CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG"))); + CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG")); CheckParameter(MinimizerMaxIter, isPositive()); CheckParameter(MinimizerWriteFrq, isPositive()); CheckParameter(MinimizerStepSize, isPositive()); @@ -166,10 +166,10 @@ void Globals::validate() { CheckParameter(ThermIntThetaSpringConst, isPositive()); CheckParameter(ThermIntOmegaSpringConst, isPositive()); CheckParameter(SurfaceTension, isPositive()); - CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || isEqualIgnoreCase(std::string("REACTION_FIELD"))); - CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED"))); - CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); - CheckParameter(SwitchingFunctionType, isEqualIgnoreCase(std::string("CUBIC")) || isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL"))); + CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD")); + CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED")); + CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL")); + CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL")); //CheckParameter(StatFileFormat,); //CheckParameter(MixingRule,); CheckParameter(OrthoBoxTolerance, isPositive()); @@ -181,7 +181,9 @@ void Globals::validate() { for(std::vector::iterator i = components_.begin(); i != components_.end(); ++i) { if (!(*i)->findMoleculeStamp(moleculeStamps_)) { - std::cout << "Globals Error: can not find molecule stamp for component" << std::endl; + std::ostringstream oss; + oss << "Globals Error: can not find molecule stamp for component " << (*i)->getType() << std::endl; + throw OOPSEException(oss.str()); } } } @@ -205,7 +207,9 @@ bool Globals::addMoleculeStamp(MoleculeStamp* molStamp moleculeStamps_.insert(std::map::value_type(molStampName, molStamp)); ret = true; } else { - std::cout << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n"; + std::ostringstream oss; + oss << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n"; + throw OOPSEException(oss.str()); } return ret; }