--- branches/development/src/io/Globals.cpp 2012/06/05 18:07:08 1744 +++ branches/development/src/io/Globals.cpp 2012/06/06 02:18:54 1746 @@ -55,6 +55,7 @@ Globals::Globals() { flucQpars_ = new FluctuatingChargeParameters(); rnemdPars_ = new RNEMDParameters(); + minimizerPars_ = new MinimizerParameters(); DefineParameter(ForceField, "forceField") @@ -77,14 +78,6 @@ Globals::Globals() { DefineOptionalParameter(ZconsTol, "zconsTol"); DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy"); DefineOptionalParameter(Seed, "seed"); - DefineOptionalParameter(Minimizer, "minimizer"); - DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter"); - DefineOptionalParameter(MinimizerWriteFreq, "minimizerWriteFreq"); - DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize"); - DefineOptionalParameter(MinimizerFTol, "minimizerFTol"); - DefineOptionalParameter(MinimizerGTol, "minimizerGTol"); - DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol"); - DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter"); DefineOptionalParameter(ZconsGap, "zconsGap"); DefineOptionalParameter(ZconsFixtime, "zconsFixtime"); DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD"); @@ -146,6 +139,14 @@ Globals::Globals() { deprecatedKeywords_.insert("thermIntOmegaSpringConst"); deprecatedKeywords_.insert("useSolidThermInt"); deprecatedKeywords_.insert("useLiquidThermInt"); + deprecatedKeywords_.insert("minimizerMaxIter"); + deprecatedKeywords_.insert("minimizerWriteFreq"); + deprecatedKeywords_.insert("minimizerStepSize"); + deprecatedKeywords_.insert("minimizerFTol"); + deprecatedKeywords_.insert("minimizerGTol"); + deprecatedKeywords_.insert("minimizerLSTol"); + deprecatedKeywords_.insert("minimizerLSMaxIter"); + } @@ -176,14 +177,6 @@ void Globals::validate() { CheckParameter(ZconsTime, isPositive()); CheckParameter(ZconsTol, isPositive()); CheckParameter(Seed, isPositive()); - CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG")); - CheckParameter(MinimizerMaxIter, isPositive()); - CheckParameter(MinimizerWriteFreq, isPositive()); - CheckParameter(MinimizerStepSize, isPositive()); - CheckParameter(MinimizerFTol, isPositive()); - CheckParameter(MinimizerGTol, isPositive()); - CheckParameter(MinimizerLSTol, isPositive()); - CheckParameter(MinimizerLSMaxIter, isPositive()); CheckParameter(ZconsGap, isPositive()); CheckParameter(ZconsFixtime, isPositive()); CheckParameter(ThermodynamicIntegrationLambda, isNonNegative()); @@ -246,6 +239,14 @@ bool Globals::addRNEMDParameters(RNEMDParameters* rnem return true; } +bool Globals::addMinimizerParameters(MinimizerParameters* miniPars) { + if (minimizerPars_ != NULL) + delete minimizerPars_; + + minimizerPars_ = miniPars; + return true; +} + bool Globals::addMoleculeStamp(MoleculeStamp* molStamp) { std::string molStampName = molStamp->getName(); std::map::iterator i;