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root/OpenMD/branches/development/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 770 by tim, Fri Dec 2 15:38:03 2005 UTC vs.
Revision 906 by tim, Fri Mar 17 23:20:35 2006 UTC

# Line 45 | Line 45
45   #include <string>
46  
47   #include "io/Globals.hpp"
48 + #include "io/ParamConstraint.hpp"
49 + #include "utils/MemoryUtils.hpp"
50   #include "utils/simError.h"
51  
50 – #include "io/ParamConstraint.hpp"
51 –
52   namespace oopse {
53   Globals::Globals() {
54    DefineParameter(ForceField, "forceField")
# Line 98 | Line 98 | Globals::Globals() {
98    DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
99    DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
100    DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
101 <  DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
101 >  DefineOptionalParameter(HydroPropFile, "HydroPropFile");
102 >  DefineOptionalParameter(Viscosity, "viscosity");
103 >  DefineOptionalParameter(BeadSize, "beadSize");
104 >  
105    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
106    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
107    DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
# Line 121 | Line 124 | Globals::~Globals() {
124   }
125  
126   Globals::~Globals() {
127 <
128 <
127 >    MemoryUtils::deletePointers(components_);
128 >    MemoryUtils::deletePointers(zconstraints_);
129   }
130  
131   void Globals::validate() {
# Line 130 | Line 133 | void Globals::validate() {
133  
134    CheckParameter(ForceField, isNotEmpty());
135    CheckParameter(TargetTemp, isPositive());
136 <  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf")) || isEqualIgnoreCase(std::string("NPTxyz")) );
136 >  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") );
137    CheckParameter(Dt, isPositive());
138    CheckParameter(RunTime, isPositive());
139    CheckParameter(InitialConfig, isNotEmpty());
# Line 148 | Line 151 | void Globals::validate() {
151    CheckParameter(ZconsTime, isPositive());
152    CheckParameter(ZconsTol, isPositive());
153    CheckParameter(Seed, isPositive());
154 <  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
154 >  CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG"));
155    CheckParameter(MinimizerMaxIter, isPositive());
156    CheckParameter(MinimizerWriteFrq, isPositive());
157    CheckParameter(MinimizerStepSize, isPositive());
# Line 166 | Line 169 | void Globals::validate() {
169    CheckParameter(ThermIntThetaSpringConst, isPositive());
170    CheckParameter(ThermIntOmegaSpringConst, isPositive());
171    CheckParameter(SurfaceTension, isPositive());
172 <  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || isEqualIgnoreCase(std::string("REACTION_FIELD")));
173 <  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED")));
174 <  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
175 <  CheckParameter(SwitchingFunctionType, isEqualIgnoreCase(std::string("CUBIC")) || isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
172 >  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
173 >  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
174 >  CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
175 >  CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL"));
176    //CheckParameter(StatFileFormat,);    
174 –  //CheckParameter(MixingRule,);
177    CheckParameter(OrthoBoxTolerance, isPositive());  
178    CheckParameter(ThermIntDistSpringConst, isPositive());
179    CheckParameter(ThermIntThetaSpringConst, isPositive());
180    CheckParameter(ThermIntOmegaSpringConst, isPositive());
181    CheckParameter(DampingAlpha,isNonNegative());
182    CheckParameter(SkinThickness, isPositive());
183 <
183 >  CheckParameter(Viscosity,isNonNegative());
184 >  CheckParameter(BeadSize,isPositive());
185    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
186      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
187 <        std::cout << "Globals Error: can not find molecule stamp for component" << std::endl;
187 >        std::ostringstream oss;
188 >        oss << "Globals Error: can not find molecule stamp for component " << (*i)->getType() << std::endl;
189 >        throw OOPSEException(oss.str());          
190      }
191    }
192   }
# Line 205 | Line 210 | bool Globals::addMoleculeStamp(MoleculeStamp* molStamp
210          moleculeStamps_.insert(std::map<std::string, MoleculeStamp*>::value_type(molStampName, molStamp));
211          ret = true;
212      } else {
213 <
213 >        std::ostringstream oss;
214 >        oss << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n";
215 >        throw OOPSEException(oss.str());  
216      }
217      return ret;
218   }

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