# | 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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