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root/OpenMD/branches/development/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 1331 by gezelter, Thu Apr 2 16:04:52 2009 UTC vs.
Revision 1354 by gezelter, Mon Jun 15 20:12:09 2009 UTC

# Line 134 | Line 134 | Globals::Globals() {
134  
135    DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false);
136    DefineOptionalParameterWithDefaultValue(RNEMD_swapTime, "RNEMD_swapTime", 100.0);
137 <  DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 15);
137 >  DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 16);
138    DefineOptionalParameterWithDefaultValue(RNEMD_swapType, "RNEMD_swapType", "Kinetic");
139    DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all");
140 +  DefineOptionalParameterWithDefaultValue(UseRestraints, "UseRestraints", false);
141 +  DefineOptionalParameterWithDefaultValue(Restraint_objectSelection, "Restraint_objectSelection", "select all");
142 +  DefineOptionalParameterWithDefaultValue(Restraint_type, "Restraint_type", "positional");
143 +  DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in");
144 +  DefineOptionalParameterWithDefaultValue(Restraint_DisplacementSpringConstant, "Restraint_DisplacementSpringConstant", 0.0);
145 +  DefineOptionalParameterWithDefaultValue(Restraint_RollSpringConstant, "Restraint_RollSpringConstant", 0.0);   // phi
146 +  DefineOptionalParameterWithDefaultValue(Restraint_PitchSpringConstant, "Restraint_PitchSpringConstant", 0.0); // theta
147 +  DefineOptionalParameterWithDefaultValue(Restraint_YawSpringConstant, "Restraint_YawSpringConstant", 0.0);     // psi
148    
149  
150    deprecatedKeywords_.insert("nComponents");
# Line 205 | Line 213 | void Globals::validate() {
213    CheckParameter(LangevinBufferRadius, isPositive());
214    CheckParameter(NeighborListNeighbors, isPositive());
215    CheckParameter(RNEMD_swapTime, isPositive());
216 <  CheckParameter(RNEMD_nBins, isPositive());
216 >  CheckParameter(RNEMD_nBins, isPositive() && isEven());
217    CheckParameter(RNEMD_swapType, isEqualIgnoreCase("Kinetic") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz"));
218 +  CheckParameter(Restraint_DisplacementSpringConstant, isNonNegative());
219 +  CheckParameter(Restraint_RollSpringConstant, isNonNegative());
220 +  CheckParameter(Restraint_PitchSpringConstant, isNonNegative());
221 +  CheckParameter(Restraint_YawSpringConstant, isNonNegative());
222 +  CheckParameter(Restraint_type, isEqualIgnoreCase("P") || isEqualIgnoreCase("O") || isEqualIgnoreCase("P+O") || isEqualIgnoreCase("RMSD_P") || isEqualIgnoreCase("RMSD_O") || isEqualIgnoreCase("RMSD_P+RMSD_O"));
223  
224    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
225      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {

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