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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 710 by chrisfen, Wed Nov 2 20:36:25 2005 UTC vs.
Revision 748 by chuckv, Wed Nov 16 21:37:45 2005 UTC

# Line 52 | Line 52
52  
53   #include "io/ParamConstraint.hpp"
54  
55 – #define DefineParameter(NAME,KEYWORD)                              \
56 –  NAME.setKeyword(KEYWORD);                  \
57 –  parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
55  
59 – #define DefineOptionalParameter(NAME,KEYWORD)                              \
60 –  NAME.setKeyword(KEYWORD); NAME.setOptional(true);                    \
61 –  parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
62 –
63 – #define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE)                              \
64 –  NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE);                      \
65 –  parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
66 –
67 – #define CheckParameter(NAME, CONSTRAINT)                              \
68 –  if (!NAME.empty()) { if (!(CONSTRAINT)(NAME.getData())) { sprintf(painCave.errMsg,"Error in checking %s : should be %s\n",NAME.getKeyword().c_str(),(CONSTRAINT).getConstraintDescription().c_str()); painCave.isFatal = 1; painCave.severity = OOPSE_ERROR; simError();} }                
69 –
56   Globals::Globals(){
57  
58    DefineParameter(ForceField, "forceField")
# Line 121 | Line 107 | Globals::Globals(){
107    DefineOptionalParameter(SurfaceTension, "surfaceTension");
108    DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
109    DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
110 <  DefineOptionalParameter(ScreeningMethod, "screeningMethod");
110 >  DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
111    DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
112 <  
112 >  DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
113    DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
114    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
115    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
# Line 134 | Line 120 | Globals::Globals(){
120    DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
121    DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
122    DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
123 <  DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5);
123 >  DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2);
124    DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
125 +  DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
126    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
127    DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");    
128  
# Line 340 | Line 327 | char* Globals::checkMe( void ){
327    CheckParameter(ForceField, isNotEmpty());
328    CheckParameter(NComponents,isPositive());
329    CheckParameter(TargetTemp, isPositive());
330 <  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) ||
331 <                                          isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))||
332 <                                          isEqualIgnoreCase(std::string("NPTxyz")) );
330 >  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) ||
331 >                 isEqualIgnoreCase(std::string("NVT")) ||
332 >                 isEqualIgnoreCase(std::string("NPTi")) ||
333 >                 isEqualIgnoreCase(std::string("NPTf")) ||
334 >                 isEqualIgnoreCase(std::string("NPTxyz")) );
335    CheckParameter(Dt, isPositive());
336    CheckParameter(RunTime, isPositive());
337    CheckParameter(InitialConfig, isNotEmpty());
# Line 368 | Line 357 | char* Globals::checkMe( void ){
357    CheckParameter(ZconsTol, isPositive());
358    //CheckParameter(ZconsForcePolicy,);
359    CheckParameter(Seed, isPositive());
360 <  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
360 >  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) ||
361 >                 isEqualIgnoreCase(std::string("CG")));
362    CheckParameter(MinimizerMaxIter, isPositive());
363    CheckParameter(MinimizerWriteFrq, isPositive());
364    CheckParameter(MinimizerStepSize, isPositive());
# Line 386 | Line 376 | char* Globals::checkMe( void ){
376    CheckParameter(ThermIntThetaSpringConst, isPositive());
377    CheckParameter(ThermIntOmegaSpringConst, isPositive());
378    CheckParameter(SurfaceTension, isPositive());
379 <  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE"))  || isEqualIgnoreCase(std::string("REACTION_FIELD")));
380 <  CheckParameter(ScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED")));
381 <  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
379 >  CheckParameter(ElectrostaticSummationMethod,
380 >                 isEqualIgnoreCase(std::string("NONE")) ||
381 >                 isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) ||
382 >                 isEqualIgnoreCase(std::string("SHIFTED_FORCE")) ||
383 >                 isEqualIgnoreCase(std::string("REACTION_FIELD")));
384 >  CheckParameter(ElectrostaticScreeningMethod,
385 >                 isEqualIgnoreCase(std::string("UNDAMPED")) ||
386 >                 isEqualIgnoreCase(std::string("DAMPED")));
387 >  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) ||
388 >                 isEqualIgnoreCase(std::string("MAX")) ||
389 >                 isEqualIgnoreCase(std::string("TRADITIONAL")));
390 >  CheckParameter(SwitchingFunctionType,
391 >                 isEqualIgnoreCase(std::string("CUBIC")) ||
392 >                 isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
393    //CheckParameter(StatFileFormat,);    
394    //CheckParameter(MixingRule,);
395    CheckParameter(OrthoBoxTolerance, isPositive());  
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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