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root/OpenMD/branches/development/src/io/Globals.cpp

Comparing:
trunk/src/io/Globals.cpp (file contents), Revision 1398 by gezelter, Tue Dec 8 22:17:02 2009 UTC vs.
branches/development/src/io/Globals.cpp (file contents), Revision 1616 by gezelter, Tue Aug 30 15:45:35 2011 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 74 | Line 74 | Globals::Globals() {
74		DefineOptionalParameter(Seed, "seed");
75		DefineOptionalParameter(Minimizer, "minimizer");
76		DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter");
77	<	DefineOptionalParameter(MinimizerWriteFrq, "minimizerWriteFrq");
77	>	DefineOptionalParameter(MinimizerWriteFreq, "minimizerWriteFreq");
78		DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize");
79		DefineOptionalParameter(MinimizerFTol, "minimizerFTol");
80		DefineOptionalParameter(MinimizerGTol, "minimizerGTol");
#	Line 92 | Line 92 | Globals::Globals() {
92		DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
93		DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair");
94		DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance");
95	–	DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
95		DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
96		DefineOptionalParameter(HydroPropFile, "HydroPropFile");
97		DefineOptionalParameter(Viscosity, "viscosity");
#	Line 101 | Line 100 | Globals::Globals() {
100		DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius");
101		DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors");
102		DefineOptionalParameter(UseMultipleTemperatureMethod, "useMultipleTemperatureMethod");
103	+	DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
104		DefineOptionalParameter(MTM_Ce, "MTM_Ce");
105		DefineOptionalParameter(MTM_G, "MTM_G");
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 114 | Line 114 | Globals::Globals() {
114		DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
115		DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
116		DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);
117	<	DefineOptionalParameterWithDefaultValue(ElectrostaticSummationMethod, "electrostaticSummationMethod", "SHIFTED_FORCE");
117	>	DefineOptionalParameterWithDefaultValue(CutoffMethod, "cutoffMethod", "SHIFTED_FORCE");
118		DefineOptionalParameterWithDefaultValue(ElectrostaticScreeningMethod, "electrostaticScreeningMethod", "DAMPED");
119	<	DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 78.5);
119	>	DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 80.0);
120		DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
121		DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
122		DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
#	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	+
141		deprecatedKeywords_.insert("nComponents");
142		deprecatedKeywords_.insert("nZconstraints");
143		deprecatedKeywords_.insert("initialConfig");
#	Line 176 | Line 178 | void Globals::validate() {
178		CheckParameter(Seed, isPositive());
179		CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG"));
180		CheckParameter(MinimizerMaxIter, isPositive());
181	<	CheckParameter(MinimizerWriteFrq, isPositive());
181	>	CheckParameter(MinimizerWriteFreq, isPositive());
182		CheckParameter(MinimizerStepSize, isPositive());
183		CheckParameter(MinimizerFTol, isPositive());
184		CheckParameter(MinimizerGTol, isPositive());
#	Line 188 | Line 190 | void Globals::validate() {
190		CheckParameter(ThermodynamicIntegrationK, isPositive());
191		CheckParameter(ForceFieldVariant, isNotEmpty());
192		CheckParameter(ForceFieldFileName, isNotEmpty());
193	<	CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
192	<	CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
193	>	CheckParameter(CutoffMethod, isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE"));
194		CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
195	+	CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
196	+	CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
197		CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL"));
195	–	//CheckParameter(StatFileFormat,);
198		CheckParameter(OrthoBoxTolerance, isPositive());
199		CheckParameter(DampingAlpha,isNonNegative());
200		CheckParameter(SkinThickness, isPositive());
#	Line 205 | Line 207 | void Globals::validate() {
207		CheckParameter(RNEMD_nBins, isPositive() && isEven());
208		CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale"));
209		CheckParameter(RNEMD_targetFlux, isNonNegative());
210	+	CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape"));
211	+	CheckParameter(Alpha, isPositive());
212
213	+
214		for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
215		if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
216		std::ostringstream oss;
#	Line 214 | Line 219 | void Globals::validate() {
219		}
220		}
221		}
222	<
222	>
223		bool Globals::addComponent(Component* comp) {
224		components_.push_back(comp);
225		return true;

Comparing:
trunk/src/io/Globals.cpp (property svn:keywords), Revision 1398 by gezelter, Tue Dec 8 22:17:02 2009 UTC vs.
branches/development/src/io/Globals.cpp (property svn:keywords), Revision 1616 by gezelter, Tue Aug 30 15:45:35 2011 UTC

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