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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 849 by chrisfen, Thu Jan 12 04:13:46 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 121 | Line 121 | Globals::~Globals() {
121   }
122  
123   Globals::~Globals() {
124 <
125 <
124 >    MemoryUtils::deletePointers(components_);
125 >    MemoryUtils::deletePointers(zconstraints_);
126   }
127  
128   void Globals::validate() {
# Line 130 | Line 130 | void Globals::validate() {
130  
131    CheckParameter(ForceField, isNotEmpty());
132    CheckParameter(TargetTemp, isPositive());
133 <  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf")) || isEqualIgnoreCase(std::string("NPTxyz")) );
133 >  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) ||
134 >                 isEqualIgnoreCase(std::string("NVT")) ||
135 >                 isEqualIgnoreCase(std::string("NPTi")) ||
136 >                 isEqualIgnoreCase(std::string("NPTf")) ||
137 >                 isEqualIgnoreCase(std::string("NPTxyz")) );
138    CheckParameter(Dt, isPositive());
139    CheckParameter(RunTime, isPositive());
140    CheckParameter(InitialConfig, isNotEmpty());
# Line 148 | Line 152 | void Globals::validate() {
152    CheckParameter(ZconsTime, isPositive());
153    CheckParameter(ZconsTol, isPositive());
154    CheckParameter(Seed, isPositive());
155 <  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
155 >  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) ||
156 >                 isEqualIgnoreCase(std::string("CG")));
157    CheckParameter(MinimizerMaxIter, isPositive());
158    CheckParameter(MinimizerWriteFrq, isPositive());
159    CheckParameter(MinimizerStepSize, isPositive());
# Line 166 | Line 171 | void Globals::validate() {
171    CheckParameter(ThermIntThetaSpringConst, isPositive());
172    CheckParameter(ThermIntOmegaSpringConst, isPositive());
173    CheckParameter(SurfaceTension, isPositive());
174 <  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || isEqualIgnoreCase(std::string("REACTION_FIELD")));
175 <  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED")));
176 <  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
177 <  CheckParameter(SwitchingFunctionType, isEqualIgnoreCase(std::string("CUBIC")) || isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
174 >  CheckParameter(ElectrostaticSummationMethod,
175 >                 isEqualIgnoreCase(std::string("NONE")) ||
176 >                 isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) ||
177 >                 isEqualIgnoreCase(std::string("SHIFTED_FORCE")) ||
178 >                 isEqualIgnoreCase(std::string("REACTION_FIELD")));
179 >  CheckParameter(ElectrostaticScreeningMethod,
180 >                 isEqualIgnoreCase(std::string("UNDAMPED")) ||
181 >                 isEqualIgnoreCase(std::string("DAMPED")));
182 >  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) ||
183 >                 isEqualIgnoreCase(std::string("MAX")) ||
184 >                 isEqualIgnoreCase(std::string("TRADITIONAL")));
185 >  CheckParameter(SwitchingFunctionType,
186 >                 isEqualIgnoreCase(std::string("CUBIC")) ||
187 >                 isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
188    //CheckParameter(StatFileFormat,);    
189    //CheckParameter(MixingRule,);
190    CheckParameter(OrthoBoxTolerance, isPositive());  
# Line 181 | Line 196 | void Globals::validate() {
196  
197    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
198      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
199 <        std::cout << "Globals Error: can not find molecule stamp for component" << std::endl;
199 >        std::ostringstream oss;
200 >        oss << "Globals Error: can not find molecule stamp for component " << (*i)->getType() << std::endl;
201 >        throw OOPSEException(oss.str());          
202      }
203    }
204   }
# Line 205 | Line 222 | bool Globals::addMoleculeStamp(MoleculeStamp* molStamp
222          moleculeStamps_.insert(std::map<std::string, MoleculeStamp*>::value_type(molStampName, molStamp));
223          ret = true;
224      } else {
225 <
225 >        std::ostringstream oss;
226 >        oss << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n";
227 >        throw OOPSEException(oss.str());  
228      }
229      return ret;
230   }

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