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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 789 by tim, Mon Dec 5 23:37:56 2005 UTC vs.
Revision 895 by tim, Mon Mar 13 22:42:40 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    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
103    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
104    DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
# 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("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") );
134    CheckParameter(Dt, isPositive());
135    CheckParameter(RunTime, isPositive());
136    CheckParameter(InitialConfig, isNotEmpty());
# Line 148 | Line 148 | void Globals::validate() {
148    CheckParameter(ZconsTime, isPositive());
149    CheckParameter(ZconsTol, isPositive());
150    CheckParameter(Seed, isPositive());
151 <  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
151 >  CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG"));
152    CheckParameter(MinimizerMaxIter, isPositive());
153    CheckParameter(MinimizerWriteFrq, isPositive());
154    CheckParameter(MinimizerStepSize, isPositive());
# Line 166 | Line 166 | void Globals::validate() {
166    CheckParameter(ThermIntThetaSpringConst, isPositive());
167    CheckParameter(ThermIntOmegaSpringConst, isPositive());
168    CheckParameter(SurfaceTension, isPositive());
169 <  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || isEqualIgnoreCase(std::string("REACTION_FIELD")));
170 <  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED")));
171 <  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
172 <  CheckParameter(SwitchingFunctionType, isEqualIgnoreCase(std::string("CUBIC")) || isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
169 >  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
170 >  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
171 >  CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
172 >  CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL"));
173    //CheckParameter(StatFileFormat,);    
174 –  //CheckParameter(MixingRule,);
174    CheckParameter(OrthoBoxTolerance, isPositive());  
175    CheckParameter(ThermIntDistSpringConst, isPositive());
176    CheckParameter(ThermIntThetaSpringConst, isPositive());
# Line 181 | Line 180 | void Globals::validate() {
180  
181    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
182      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
183 <        std::cout << "Globals Error: can not find molecule stamp for component" << std::endl;
183 >        std::ostringstream oss;
184 >        oss << "Globals Error: can not find molecule stamp for component " << (*i)->getType() << std::endl;
185 >        throw OOPSEException(oss.str());          
186      }
187    }
188   }
# Line 205 | Line 206 | bool Globals::addMoleculeStamp(MoleculeStamp* molStamp
206          moleculeStamps_.insert(std::map<std::string, MoleculeStamp*>::value_type(molStampName, molStamp));
207          ret = true;
208      } else {
209 <        std::cout << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n";
209 >        std::ostringstream oss;
210 >        oss << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n";
211 >        throw OOPSEException(oss.str());  
212      }
213      return ret;
214   }

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