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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 1915 by gezelter, Mon Jul 29 17:55:17 2013 UTC vs.
Revision 2020 by gezelter, Mon Sep 22 19:18:35 2014 UTC

# Line 91 | Line 91 | namespace OpenMD {
91      DefineOptionalParameter(SurfaceTension, "surfaceTension");
92      DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
93      DefineOptionalParameter(ElectricField, "electricField");
94 +    DefineOptionalParameter(UniformField, "uniformField");
95 +    //DefineOptionalParameter(PeriodicField, "periodicField");
96 +    //DefineOptionalParameter(PeriodicFieldStrength, "periodicFieldStrength");
97 +    
98  
99      DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair");
100      DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance");
# Line 111 | Line 115 | namespace OpenMD {
115      DefineOptionalParameter(MTM_Sigma, "MTM_Sigma");
116      DefineOptionalParameter(MTM_R, "MTM_R");
117      DefineOptionalParameter(Alpha, "alpha");
118 +    DefineOptionalParameter(ConstraintTime, "constraintTime");
119  
120    
121      DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions,
# Line 145 | Line 150 | namespace OpenMD {
150                                              "outputElectricField", false);
151      DefineOptionalParameterWithDefaultValue(OutputFluctuatingCharges,
152                                              "outputFluctuatingCharges", false);
153 +    DefineOptionalParameterWithDefaultValue(OutputSitePotential,
154 +                                            "outputSitePotential", false);
155      DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness",
156                                              1.0);
157      DefineOptionalParameterWithDefaultValue(StatFileFormat,
# Line 179 | Line 186 | namespace OpenMD {
186      deprecatedKeywords_.insert("minimizerGTol");
187      deprecatedKeywords_.insert("minimizerLSTol");
188      deprecatedKeywords_.insert("minimizerLSMaxIter");
189 +    deprecatedKeywords_.insert("electricField");
190  
191      
192    }
# Line 187 | Line 195 | namespace OpenMD {
195      MemoryUtils::deletePointers(components_);
196      MemoryUtils::deletePointers(zconstraints_);
197      MemoryUtils::deletePointers(restraints_);
198 +    delete flucQpars_;
199 +    delete rnemdPars_;
200 +    delete minimizerPars_;
201    }
202  
203    void Globals::validate() {
# Line 198 | Line 209 | namespace OpenMD {
209                     isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") ||
210                     isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") ||
211                     isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT")  ||
212 +                   isEqualIgnoreCase("NPA") ||
213                     isEqualIgnoreCase("LANGEVINDYNAMICS") ||
214                     isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") ||
215                     isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") ||

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