--- trunk/src/io/Globals.cpp 2005/11/16 21:37:45 748 +++ trunk/src/io/Globals.cpp 2005/11/21 22:59:36 765 @@ -52,6 +52,7 @@ #include "io/ParamConstraint.hpp" +using namespace oopse; Globals::Globals(){ @@ -129,6 +130,20 @@ Globals::Globals(){ } +Globals::~Globals(){ + int i; + if( components != NULL ){ + for( i=0; i< getNComponents(); i++ ) delete components[i]; + delete[] components; + } + + if( zConstraints != NULL ){ + for( i=0; i< getNZconstraints(); i++ ) delete zConstraints[i]; + delete[] zConstraints; + } + +} + int Globals::globalAssign( event* the_event ){ char errorMessage[65535]; int key; @@ -327,11 +342,7 @@ char* Globals::checkMe( void ){ CheckParameter(ForceField, isNotEmpty()); CheckParameter(NComponents,isPositive()); CheckParameter(TargetTemp, isPositive()); - CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || - isEqualIgnoreCase(std::string("NVT")) || - isEqualIgnoreCase(std::string("NPTi")) || - isEqualIgnoreCase(std::string("NPTf")) || - isEqualIgnoreCase(std::string("NPTxyz")) ); + CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf")) || isEqualIgnoreCase(std::string("NPTxyz")) ); CheckParameter(Dt, isPositive()); CheckParameter(RunTime, isPositive()); CheckParameter(InitialConfig, isNotEmpty()); @@ -357,8 +368,7 @@ char* Globals::checkMe( void ){ CheckParameter(ZconsTol, isPositive()); //CheckParameter(ZconsForcePolicy,); CheckParameter(Seed, isPositive()); - CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || - isEqualIgnoreCase(std::string("CG"))); + CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG"))); CheckParameter(MinimizerMaxIter, isPositive()); CheckParameter(MinimizerWriteFrq, isPositive()); CheckParameter(MinimizerStepSize, isPositive()); @@ -376,20 +386,10 @@ char* Globals::checkMe( void ){ CheckParameter(ThermIntThetaSpringConst, isPositive()); CheckParameter(ThermIntOmegaSpringConst, isPositive()); CheckParameter(SurfaceTension, isPositive()); - CheckParameter(ElectrostaticSummationMethod, - isEqualIgnoreCase(std::string("NONE")) || - isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || - isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || - isEqualIgnoreCase(std::string("REACTION_FIELD"))); - CheckParameter(ElectrostaticScreeningMethod, - isEqualIgnoreCase(std::string("UNDAMPED")) || - isEqualIgnoreCase(std::string("DAMPED"))); - CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || - isEqualIgnoreCase(std::string("MAX")) || - isEqualIgnoreCase(std::string("TRADITIONAL"))); - CheckParameter(SwitchingFunctionType, - isEqualIgnoreCase(std::string("CUBIC")) || - isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL"))); + CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || isEqualIgnoreCase(std::string("REACTION_FIELD"))); + CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED"))); + CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); + CheckParameter(SwitchingFunctionType, isEqualIgnoreCase(std::string("CUBIC")) || isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL"))); //CheckParameter(StatFileFormat,); //CheckParameter(MixingRule,); CheckParameter(OrthoBoxTolerance, isPositive());