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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 681 by tim, Mon Oct 17 23:13:44 2005 UTC vs.
Revision 726 by chrisfen, Fri Nov 11 15:22:11 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");
126 <  
126 >  DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
127    DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
128    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
129    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
# Line 133 | 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(OutputForceVector, "outputForceVector", 0);
140    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
141    DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");    
142  
# Line 339 | Line 341 | char* Globals::checkMe( void ){
341    CheckParameter(ForceField, isNotEmpty());
342    CheckParameter(NComponents,isPositive());
343    CheckParameter(TargetTemp, isPositive());
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")) );
347 <
344 >  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) ||
345 >                 isEqualIgnoreCase(std::string("NVT")) ||
346 >                 isEqualIgnoreCase(std::string("NPTi")) ||
347 >                 isEqualIgnoreCase(std::string("NPTf")) ||
348 >                 isEqualIgnoreCase(std::string("NPTxyz")) );
349    CheckParameter(Dt, isPositive());
350    CheckParameter(RunTime, isPositive());
351    CheckParameter(InitialConfig, isNotEmpty());
# Line 368 | Line 371 | char* Globals::checkMe( void ){
371    CheckParameter(ZconsTol, isPositive());
372    //CheckParameter(ZconsForcePolicy,);
373    CheckParameter(Seed, isPositive());
374 <  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
374 >  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) ||
375 >                 isEqualIgnoreCase(std::string("CG")));
376    CheckParameter(MinimizerMaxIter, isPositive());
377    CheckParameter(MinimizerWriteFrq, isPositive());
378    CheckParameter(MinimizerStepSize, isPositive());
# Line 386 | Line 390 | char* Globals::checkMe( void ){
390    CheckParameter(ThermIntThetaSpringConst, isPositive());
391    CheckParameter(ThermIntOmegaSpringConst, isPositive());
392    CheckParameter(SurfaceTension, isPositive());
393 <  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("UNDAMPED_WOLF")) || isEqualIgnoreCase(std::string("DAMPED_WOLF")) || isEqualIgnoreCase(std::string("REACTION_FIELD")) );
394 <  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
393 >  CheckParameter(ElectrostaticSummationMethod,
394 >                 isEqualIgnoreCase(std::string("NONE")) ||
395 >                 isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) ||
396 >                 isEqualIgnoreCase(std::string("SHIFTED_FORCE")) ||
397 >                 isEqualIgnoreCase(std::string("REACTION_FIELD")));
398 >  CheckParameter(ElectrostaticScreeningMethod,
399 >                 isEqualIgnoreCase(std::string("UNDAMPED")) ||
400 >                 isEqualIgnoreCase(std::string("DAMPED")));
401 >  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) ||
402 >                 isEqualIgnoreCase(std::string("MAX")) ||
403 >                 isEqualIgnoreCase(std::string("TRADITIONAL")));
404 >  CheckParameter(SwitchingFunctionType,
405 >                 isEqualIgnoreCase(std::string("CUBIC")) ||
406 >                 isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
407    //CheckParameter(StatFileFormat,);    
408    //CheckParameter(MixingRule,);
409    CheckParameter(OrthoBoxTolerance, isPositive());  
410    CheckParameter(ThermIntDistSpringConst, isPositive());
411    CheckParameter(ThermIntThetaSpringConst, isPositive());
412    CheckParameter(ThermIntOmegaSpringConst, isPositive());
413 <  CheckParameter(DampingAlpha,isPositive());
413 >  CheckParameter(DampingAlpha,isNonNegative());
414    CheckParameter(SkinThickness, isPositive());
415    
416    //@todo memory leak

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