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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 665 by tim, Thu Oct 13 22:26:47 2005 UTC vs.
Revision 672 by tim, Fri Oct 14 21:43:13 2005 UTC

# Line 50 | Line 50
50   #include "io/mpiBASS.h"
51   #endif // is_mpi
52  
53 + #include "io/ParamConstraint.hpp"
54  
55   #define DefineParameter(NAME,KEYWORD)                              \
56    NAME.setKeyword(KEYWORD);                  \
# Line 62 | Line 63
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())) std::cout <<"Error in parsing " << NAME.getKeyword() << " : "<< (CONSTRAINT).getConstraintDescription() << std::endl; }                
69 +
70  
71   Globals::Globals(){
72  
# Line 127 | Line 132 | Globals::Globals(){
132    DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);  
133    DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false);
134    DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false);
135 +  DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
136 +  DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
137 +  DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
138    DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5);
139    DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
140    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
# Line 322 | Line 330 | char* Globals::checkMe( void ){
330      }
331    }
332  
333 +  CheckParameter(ForceField, isNotEmpty());
334 +  CheckParameter(NComponents,isPositive());
335 +  CheckParameter(TargetTemp, isPositive());
336 +  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) ||
337 +                                          isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))||
338 +                                          isEqualIgnoreCase(std::string("NPTxyz")) );
339 +
340 +  CheckParameter(Dt, isPositive());
341 +  CheckParameter(RunTime, isPositive());
342 +  CheckParameter(InitialConfig, isNotEmpty());
343 +  CheckParameter(FinalConfig, isNotEmpty());
344 +  CheckParameter(NMol, isPositive());
345 +  CheckParameter(Density, isPositive());
346 +  CheckParameter(Box, isPositive());
347 +  CheckParameter(BoxX, isPositive());
348 +  CheckParameter(BoxY, isPositive());
349 +  CheckParameter(BoxZ, isPositive());
350 +  CheckParameter(SampleTime, isNonNegative());
351 +  CheckParameter(ResetTime, isNonNegative());
352 +  CheckParameter(StatusTime, isNonNegative());
353 +  CheckParameter(CutoffRadius, isPositive());
354 +  CheckParameter(SwitchingRadius, isNonNegative());
355 +  CheckParameter(Dielectric, isPositive());
356 +  CheckParameter(ThermalTime,  isNonNegative());
357 +  CheckParameter(TargetPressure,  isPositive());
358 +  CheckParameter(TauThermostat, isPositive());
359 +  CheckParameter(TauBarostat, isPositive());
360 +  CheckParameter(ZconsTime, isPositive());
361 +  CheckParameter(NZconstraints, isPositive());  
362 +  CheckParameter(ZconsTol, isPositive());
363 +  //CheckParameter(ZconsForcePolicy,);
364 +  CheckParameter(Seed, isPositive());
365 +  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
366 +  CheckParameter(MinimizerMaxIter, isPositive());
367 +  CheckParameter(MinimizerWriteFrq, isPositive());
368 +  CheckParameter(MinimizerStepSize, isPositive());
369 +  CheckParameter(MinimizerFTol, isPositive());
370 +  CheckParameter(MinimizerGTol, isPositive());
371 +  CheckParameter(MinimizerLSTol, isPositive());
372 +  CheckParameter(MinimizerLSMaxIter, isPositive());
373 +  CheckParameter(ZconsGap, isPositive());
374 +  CheckParameter(ZconsFixtime, isPositive());
375 +  CheckParameter(ThermodynamicIntegrationLambda, isPositive());
376 +  CheckParameter(ThermodynamicIntegrationK, isPositive());
377 +  CheckParameter(ForceFieldVariant, isNotEmpty());
378 +  CheckParameter(ForceFieldFileName, isNotEmpty());
379 +  CheckParameter(ThermIntDistSpringConst, isPositive());
380 +  CheckParameter(ThermIntThetaSpringConst, isPositive());
381 +  CheckParameter(ThermIntOmegaSpringConst, isPositive());
382 +  CheckParameter(SurfaceTension, isPositive());
383 +  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("UNDAMPED_WOLF")) || isEqualIgnoreCase(std::string("DAMPED_WOLF")) || isEqualIgnoreCase(std::string("REACTION_FIELD")) );
384 +  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
385 +  //CheckParameter(StatFileFormat,);    
386 +  //CheckParameter(MixingRule,);
387 +  CheckParameter(OrthoBoxTolerance, isPositive());  
388 +  CheckParameter(ThermIntDistSpringConst, isPositive());
389 +  CheckParameter(ThermIntThetaSpringConst, isPositive());
390 +  CheckParameter(ThermIntOmegaSpringConst, isPositive());
391 +  CheckParameter(DampingAlpha,isPositive());
392 +  CheckParameter(SkinThickness, isPositive());
393 +  
394    //@todo memory leak
395    if( have_err )
396      return strdup( err.c_str() );

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