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#include "io/mpiBASS.h" |
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#endif // is_mpi |
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#include "io/ParamConstraint.hpp" |
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#define DefineParameter(NAME,KEYWORD) \ |
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NAME.setKeyword(KEYWORD); \ |
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#define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE) \ |
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NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE); \ |
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parameters_.insert(std::make_pair(std::string(KEYWORD), &NAME)); |
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#define CheckParameter(NAME, CONSTRAINT) \ |
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if (!NAME.empty()) { if (!(CONSTRAINT)(NAME.getData())) std::cout <<"Error in parsing " << NAME.getKeyword() << " : "<< (CONSTRAINT).getConstraintDescription() << std::endl; } |
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Globals::Globals(){ |
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DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6); |
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DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false); |
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DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false); |
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DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0); |
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DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5); |
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DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5); |
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DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5); |
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DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0); |
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DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); |
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} |
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} |
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CheckParameter(ForceField, isNotEmpty()); |
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CheckParameter(NComponents,isPositive()); |
335 |
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CheckParameter(TargetTemp, isPositive()); |
336 |
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CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || |
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isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))|| |
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isEqualIgnoreCase(std::string("NPTxyz")) ); |
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CheckParameter(Dt, isPositive()); |
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CheckParameter(RunTime, isPositive()); |
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CheckParameter(InitialConfig, isNotEmpty()); |
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CheckParameter(FinalConfig, isNotEmpty()); |
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CheckParameter(NMol, isPositive()); |
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CheckParameter(Density, isPositive()); |
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CheckParameter(Box, isPositive()); |
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CheckParameter(BoxX, isPositive()); |
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CheckParameter(BoxY, isPositive()); |
349 |
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CheckParameter(BoxZ, isPositive()); |
350 |
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CheckParameter(SampleTime, isNonNegative()); |
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CheckParameter(ResetTime, isNonNegative()); |
352 |
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CheckParameter(StatusTime, isNonNegative()); |
353 |
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CheckParameter(CutoffRadius, isPositive()); |
354 |
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CheckParameter(SwitchingRadius, isNonNegative()); |
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CheckParameter(Dielectric, isPositive()); |
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CheckParameter(ThermalTime, isNonNegative()); |
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CheckParameter(TargetPressure, isPositive()); |
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CheckParameter(TauThermostat, isPositive()); |
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CheckParameter(TauBarostat, isPositive()); |
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CheckParameter(ZconsTime, isPositive()); |
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CheckParameter(NZconstraints, isPositive()); |
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CheckParameter(ZconsTol, isPositive()); |
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//CheckParameter(ZconsForcePolicy,); |
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CheckParameter(Seed, isPositive()); |
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CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG"))); |
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CheckParameter(MinimizerMaxIter, isPositive()); |
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CheckParameter(MinimizerWriteFrq, isPositive()); |
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CheckParameter(MinimizerStepSize, isPositive()); |
369 |
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CheckParameter(MinimizerFTol, isPositive()); |
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CheckParameter(MinimizerGTol, isPositive()); |
371 |
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CheckParameter(MinimizerLSTol, isPositive()); |
372 |
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CheckParameter(MinimizerLSMaxIter, isPositive()); |
373 |
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CheckParameter(ZconsGap, isPositive()); |
374 |
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CheckParameter(ZconsFixtime, isPositive()); |
375 |
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CheckParameter(ThermodynamicIntegrationLambda, isPositive()); |
376 |
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CheckParameter(ThermodynamicIntegrationK, isPositive()); |
377 |
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CheckParameter(ForceFieldVariant, isNotEmpty()); |
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CheckParameter(ForceFieldFileName, isNotEmpty()); |
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CheckParameter(ThermIntDistSpringConst, isPositive()); |
380 |
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CheckParameter(ThermIntThetaSpringConst, isPositive()); |
381 |
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CheckParameter(ThermIntOmegaSpringConst, isPositive()); |
382 |
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CheckParameter(SurfaceTension, isPositive()); |
383 |
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CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("UNDAMPED_WOLF")) || isEqualIgnoreCase(std::string("DAMPED_WOLF")) || isEqualIgnoreCase(std::string("REACTION_FIELD")) ); |
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CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); |
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//CheckParameter(StatFileFormat,); |
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//CheckParameter(MixingRule,); |
387 |
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CheckParameter(OrthoBoxTolerance, isPositive()); |
388 |
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CheckParameter(ThermIntDistSpringConst, isPositive()); |
389 |
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CheckParameter(ThermIntThetaSpringConst, isPositive()); |
390 |
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CheckParameter(ThermIntOmegaSpringConst, isPositive()); |
391 |
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CheckParameter(DampingAlpha,isPositive()); |
392 |
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CheckParameter(SkinThickness, isPositive()); |
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|
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//@todo memory leak |
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if( have_err ) |
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return strdup( err.c_str() ); |