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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 674 by tim, Mon Oct 17 03:06:29 2005 UTC vs.
Revision 721 by chrisfen, Tue Nov 8 13:32:27 2005 UTC

# Line 121 | Line 121 | Globals::Globals(){
121    DefineOptionalParameter(SurfaceTension, "surfaceTension");
122    DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
123    DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
124 +  DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
125    DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
125 –  DefineOptionalParameter(StatFileFormat, "statFileFormat");    
126    
127    DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
128    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
# Line 134 | Line 134 | Globals::Globals(){
134    DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
135    DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
136    DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
137 <  DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5);
137 >  DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2);
138    DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
139 +  DefineOptionalParameterWithDefaultValue(DumpForceVector, "dumpForceVector", 0);
140    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
141 +  DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");    
142 +
143    
144   }
145  
# Line 341 | Line 344 | char* Globals::checkMe( void ){
344    CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) ||
345                                            isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))||
346                                            isEqualIgnoreCase(std::string("NPTxyz")) );
344 –
347    CheckParameter(Dt, isPositive());
348    CheckParameter(RunTime, isPositive());
349    CheckParameter(InitialConfig, isNotEmpty());
# Line 385 | Line 387 | char* Globals::checkMe( void ){
387    CheckParameter(ThermIntThetaSpringConst, isPositive());
388    CheckParameter(ThermIntOmegaSpringConst, isPositive());
389    CheckParameter(SurfaceTension, isPositive());
390 <  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("UNDAMPED_WOLF")) || isEqualIgnoreCase(std::string("DAMPED_WOLF")) || isEqualIgnoreCase(std::string("REACTION_FIELD")) );
390 >  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE"))  || isEqualIgnoreCase(std::string("REACTION_FIELD")));
391 >  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED")));
392    CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
393    //CheckParameter(StatFileFormat,);    
394    //CheckParameter(MixingRule,);
# Line 393 | Line 396 | char* Globals::checkMe( void ){
396    CheckParameter(ThermIntDistSpringConst, isPositive());
397    CheckParameter(ThermIntThetaSpringConst, isPositive());
398    CheckParameter(ThermIntOmegaSpringConst, isPositive());
399 <  CheckParameter(DampingAlpha,isPositive());
399 >  CheckParameter(DampingAlpha,isNonNegative());
400    CheckParameter(SkinThickness, isPositive());
401    
402    //@todo memory leak

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