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root/OpenMD/trunk/src/io/Globals.cpp

Comparing trunk/src/io/Globals.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1519 by gezelter, Tue Oct 26 14:27:28 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 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 99 | Line 99 | Globals::Globals() {
99		DefineOptionalParameter(BeadSize, "beadSize");
100		DefineOptionalParameter(FrozenBufferRadius, "frozenBufferRadius");
101		DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius");
102	–	DefineOptionalParameter(ThermalConductivity, "thermalConductivity");
103	–	DefineOptionalParameter(ThermalLength, "thermalLength");
102		DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors");
103		DefineOptionalParameter(UseMultipleTemperatureMethod, "useMultipleTemperatureMethod");
104		DefineOptionalParameter(MTM_Ce, "MTM_Ce");
#	Line 108 | 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 136 | 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 160 | Line 159 | void Globals::validate() {
159
160		CheckParameter(ForceField, isNotEmpty());
161		CheckParameter(TargetTemp, isPositive());
162	<	CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || isEqualIgnoreCase("NGT") || isEqualIgnoreCase("SMIPD"));
162	>	CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || isEqualIgnoreCase("NGT") || isEqualIgnoreCase("SMIPD"));
163		CheckParameter(Dt, isPositive());
164		CheckParameter(RunTime, isPositive());
165		CheckParameter(FinalConfig, isNotEmpty());
#	Line 178 | Line 177 | void Globals::validate() {
177		CheckParameter(Seed, isPositive());
178		CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG"));
179		CheckParameter(MinimizerMaxIter, isPositive());
180	<	CheckParameter(MinimizerWriteFrq, isPositive());
180	>	CheckParameter(MinimizerWriteFreq, isPositive());
181		CheckParameter(MinimizerStepSize, isPositive());
182		CheckParameter(MinimizerFTol, isPositive());
183		CheckParameter(MinimizerGTol, isPositive());
#	Line 199 | Line 198 | void Globals::validate() {
198		CheckParameter(DampingAlpha,isNonNegative());
199		CheckParameter(SkinThickness, isPositive());
200		CheckParameter(Viscosity, isNonNegative());
202	–	CheckParameter(ThermalConductivity, isNonNegative());
203	–	CheckParameter(ThermalLength, isNonNegative());
201		CheckParameter(BeadSize, isPositive());
202		CheckParameter(FrozenBufferRadius, isPositive());
203		CheckParameter(LangevinBufferRadius, isPositive());
#	Line 209 | 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;

Comparing trunk/src/io/Globals.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1519 by gezelter, Tue Oct 26 14:27:28 2010 UTC

#	Line 0 | Line 1
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