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root/OpenMD/trunk/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 979 by chrisfen, Thu May 25 21:40:57 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 >  DefineOptionalParameter(FrozenBufferRadius, "frozenBufferRadius");
105 >  DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius");
106 >  
107    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
108    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
109    DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
# Line 113 | Line 118 | Globals::Globals() {
118    DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
119    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
120    DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");    
121 +  DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false);
122  
123  
124      deprecatedKeywords_.insert("nComponents");
# Line 121 | Line 127 | Globals::~Globals() {
127   }
128  
129   Globals::~Globals() {
130 <
131 <
130 >    MemoryUtils::deletePointers(components_);
131 >    MemoryUtils::deletePointers(zconstraints_);
132   }
133  
134   void Globals::validate() {
# Line 130 | Line 136 | void Globals::validate() {
136  
137    CheckParameter(ForceField, isNotEmpty());
138    CheckParameter(TargetTemp, isPositive());
139 <  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf")) || isEqualIgnoreCase(std::string("NPTxyz")) );
139 >  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT"));
140    CheckParameter(Dt, isPositive());
141    CheckParameter(RunTime, isPositive());
142    CheckParameter(InitialConfig, isNotEmpty());
# Line 148 | Line 154 | void Globals::validate() {
154    CheckParameter(ZconsTime, isPositive());
155    CheckParameter(ZconsTol, isPositive());
156    CheckParameter(Seed, isPositive());
157 <  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
157 >  CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG"));
158    CheckParameter(MinimizerMaxIter, isPositive());
159    CheckParameter(MinimizerWriteFrq, isPositive());
160    CheckParameter(MinimizerStepSize, isPositive());
# Line 158 | Line 164 | void Globals::validate() {
164    CheckParameter(MinimizerLSMaxIter, isPositive());
165    CheckParameter(ZconsGap, isPositive());
166    CheckParameter(ZconsFixtime, isPositive());
167 <  CheckParameter(ThermodynamicIntegrationLambda, isPositive());
167 >  CheckParameter(ThermodynamicIntegrationLambda, isNonNegative());
168    CheckParameter(ThermodynamicIntegrationK, isPositive());
169    CheckParameter(ForceFieldVariant, isNotEmpty());
170    CheckParameter(ForceFieldFileName, isNotEmpty());
171    CheckParameter(ThermIntDistSpringConst, isPositive());
172    CheckParameter(ThermIntThetaSpringConst, isPositive());
173    CheckParameter(ThermIntOmegaSpringConst, isPositive());
174 <  CheckParameter(SurfaceTension, isPositive());
175 <  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || isEqualIgnoreCase(std::string("REACTION_FIELD")));
176 <  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED")));
177 <  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
178 <  CheckParameter(SwitchingFunctionType, isEqualIgnoreCase(std::string("CUBIC")) || isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
174 >  CheckParameter(SurfaceTension, isNonNegative());
175 >  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
176 >  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
177 >  CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
178 >  CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL"));
179    //CheckParameter(StatFileFormat,);    
174 –  //CheckParameter(MixingRule,);
180    CheckParameter(OrthoBoxTolerance, isPositive());  
181    CheckParameter(ThermIntDistSpringConst, isPositive());
182    CheckParameter(ThermIntThetaSpringConst, isPositive());
183    CheckParameter(ThermIntOmegaSpringConst, isPositive());
184    CheckParameter(DampingAlpha,isNonNegative());
185    CheckParameter(SkinThickness, isPositive());
186 <
186 >  CheckParameter(Viscosity, isNonNegative());
187 >  CheckParameter(BeadSize, isPositive());
188 >  CheckParameter(FrozenBufferRadius, isPositive());
189 >  CheckParameter(LangevinBufferRadius, isPositive());
190    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
191      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
192 <        std::cout << "Globals Error: can not find molecule stamp for component" << std::endl;
192 >        std::ostringstream oss;
193 >        oss << "Globals Error: can not find molecule stamp for component " << (*i)->getType() << std::endl;
194 >        throw OOPSEException(oss.str());          
195      }
196    }
197   }
# Line 205 | Line 215 | bool Globals::addMoleculeStamp(MoleculeStamp* molStamp
215          moleculeStamps_.insert(std::map<std::string, MoleculeStamp*>::value_type(molStampName, molStamp));
216          ret = true;
217      } else {
218 <
218 >        std::ostringstream oss;
219 >        oss << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n";
220 >        throw OOPSEException(oss.str());  
221      }
222      return ret;
223   }

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