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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 2011 by gezelter, Wed Aug 6 19:27:37 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 198 | Line 204 | namespace OpenMD {
204                     isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") ||
205                     isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") ||
206                     isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT")  ||
207 +                   isEqualIgnoreCase("NPA") ||
208                     isEqualIgnoreCase("LANGEVINDYNAMICS") ||
209                     isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") ||
210                     isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") ||
# Line 229 | Line 236 | namespace OpenMD {
236                     isEqualIgnoreCase("SWITCHED") ||
237                     isEqualIgnoreCase("SHIFTED_POTENTIAL") ||
238                     isEqualIgnoreCase("SHIFTED_FORCE") ||
239 <                   isEqualIgnoreCase("TAYLOR_SHIFTED"));
239 >                   isEqualIgnoreCase("TAYLOR_SHIFTED") ||
240 >                   isEqualIgnoreCase("EWALD_FULL"));
241      CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") ||
242                     isEqualIgnoreCase("MAX") ||
243                     isEqualIgnoreCase("TRADITIONAL"));

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