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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 816 by tim, Fri Dec 16 18:26:41 2005 UTC vs.
Revision 867 by chuckv, Fri Jan 13 21:57:48 2006 UTC

# Line 98 | Line 98 | Globals::Globals() {
98    DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
99    DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
100    DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
101 –  DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
101    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
102    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
103    DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
# Line 130 | Line 129 | void Globals::validate() {
129  
130    CheckParameter(ForceField, isNotEmpty());
131    CheckParameter(TargetTemp, isPositive());
132 <  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf")) || isEqualIgnoreCase(std::string("NPTxyz")) );
132 >  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  );
133    CheckParameter(Dt, isPositive());
134    CheckParameter(RunTime, isPositive());
135    CheckParameter(InitialConfig, isNotEmpty());
# Line 148 | Line 147 | void Globals::validate() {
147    CheckParameter(ZconsTime, isPositive());
148    CheckParameter(ZconsTol, isPositive());
149    CheckParameter(Seed, isPositive());
150 <  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
150 >  CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG"));
151    CheckParameter(MinimizerMaxIter, isPositive());
152    CheckParameter(MinimizerWriteFrq, isPositive());
153    CheckParameter(MinimizerStepSize, isPositive());
# Line 166 | Line 165 | void Globals::validate() {
165    CheckParameter(ThermIntThetaSpringConst, isPositive());
166    CheckParameter(ThermIntOmegaSpringConst, isPositive());
167    CheckParameter(SurfaceTension, isPositive());
168 <  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || isEqualIgnoreCase(std::string("REACTION_FIELD")));
169 <  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED")));
170 <  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
171 <  CheckParameter(SwitchingFunctionType, isEqualIgnoreCase(std::string("CUBIC")) || isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
168 >  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
169 >  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
170 >  CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
171 >  CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL"));
172    //CheckParameter(StatFileFormat,);    
174 –  //CheckParameter(MixingRule,);
173    CheckParameter(OrthoBoxTolerance, isPositive());  
174    CheckParameter(ThermIntDistSpringConst, isPositive());
175    CheckParameter(ThermIntThetaSpringConst, isPositive());
# Line 181 | Line 179 | void Globals::validate() {
179  
180    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
181      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
182 <        std::cout << "Globals Error: can not find molecule stamp for component" << std::endl;
182 >        std::ostringstream oss;
183 >        oss << "Globals Error: can not find molecule stamp for component " << (*i)->getType() << std::endl;
184 >        throw OOPSEException(oss.str());          
185      }
186    }
187   }
# Line 205 | Line 205 | bool Globals::addMoleculeStamp(MoleculeStamp* molStamp
205          moleculeStamps_.insert(std::map<std::string, MoleculeStamp*>::value_type(molStampName, molStamp));
206          ret = true;
207      } else {
208 <        std::cout << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n";
208 >        std::ostringstream oss;
209 >        oss << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n";
210 >        throw OOPSEException(oss.str());  
211      }
212      return ret;
213   }

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