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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC vs.
Revision 1993 by gezelter, Tue Apr 29 17:32:31 2014 UTC

# Line 111 | Line 111 | namespace OpenMD {
111      DefineOptionalParameter(MTM_Sigma, "MTM_Sigma");
112      DefineOptionalParameter(MTM_R, "MTM_R");
113      DefineOptionalParameter(Alpha, "alpha");
114 +    DefineOptionalParameter(ConstraintTime, "constraintTime");
115  
116    
117      DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions,
# Line 145 | Line 146 | namespace OpenMD {
146                                              "outputElectricField", false);
147      DefineOptionalParameterWithDefaultValue(OutputFluctuatingCharges,
148                                              "outputFluctuatingCharges", false);
149 +    DefineOptionalParameterWithDefaultValue(OutputSitePotential,
150 +                                            "outputSitePotential", false);
151      DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness",
152                                              1.0);
153      DefineOptionalParameterWithDefaultValue(StatFileFormat,
# Line 187 | Line 190 | namespace OpenMD {
190      MemoryUtils::deletePointers(components_);
191      MemoryUtils::deletePointers(zconstraints_);
192      MemoryUtils::deletePointers(restraints_);
193 +    delete flucQpars_;
194 +    delete rnemdPars_;
195 +    delete minimizerPars_;
196    }
197  
198    void Globals::validate() {
# Line 229 | Line 235 | namespace OpenMD {
235                     isEqualIgnoreCase("SWITCHED") ||
236                     isEqualIgnoreCase("SHIFTED_POTENTIAL") ||
237                     isEqualIgnoreCase("SHIFTED_FORCE") ||
238 <                   isEqualIgnoreCase("TAYLOR_SHIFTED"));
238 >                   isEqualIgnoreCase("TAYLOR_SHIFTED") ||
239 >                   isEqualIgnoreCase("EWALD_FULL"));
240      CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") ||
241                     isEqualIgnoreCase("MAX") ||
242                     isEqualIgnoreCase("TRADITIONAL"));

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