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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 1398 by gezelter, Tue Dec 8 22:17:02 2009 UTC vs.
Revision 1402 by chuckv, Fri Jan 8 17:15:27 2010 UTC

# Line 1 | Line 1
1   /*
2 < * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
2 > * Copyright (c) 2005, 2010 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
5   * non-exclusive, royalty free, license to use, modify and
# Line 106 | Line 106 | Globals::Globals() {
106    DefineOptionalParameter(MTM_Io, "MTM_Io");
107    DefineOptionalParameter(MTM_Sigma, "MTM_Sigma");
108    DefineOptionalParameter(MTM_R, "MTM_R");
109 <  
109 >  DefineOptionalParameter(Alpha, "alpha");
110  
111    
112    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
# Line 134 | Line 134 | Globals::Globals() {
134    DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", false);
135    DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in");
136    DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false);
137 +  DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex");
138  
139  
140    deprecatedKeywords_.insert("nComponents");
# Line 205 | Line 206 | void Globals::validate() {
206    CheckParameter(RNEMD_nBins, isPositive() && isEven());
207    CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale"));
208    CheckParameter(RNEMD_targetFlux, isNonNegative());
209 +  CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape"));
210 +  CheckParameter(Alpha, isPositive());
211  
212 +  
213    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
214      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
215          std::ostringstream oss;

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