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root/OpenMD/trunk/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.
Revision 1559 by skuang, Wed May 11 17:52:33 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 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 131 | Line 131 | Globals::Globals() {
131		DefineOptionalParameterWithDefaultValue(RNEMD_exchangeType, "RNEMD_exchangeType", "KineticScale");
132		DefineOptionalParameterWithDefaultValue(RNEMD_targetFlux, "RNEMD_targetFlux", 0.0);
133		DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all");
134	+	DefineOptionalParameterWithDefaultValue(RNEMD_binShift, "RNEMD_binShift", false);
135	+	DefineOptionalParameterWithDefaultValue(RNEMD_outputDimensionalTemperature, "RNEMD_outputDimensionalTemperature", false);
136		DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", false);
137		DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in");
138		DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false);
139	+	DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex");
140
141
142		deprecatedKeywords_.insert("nComponents");
#	Line 158 | Line 161 | void Globals::validate() {
161
162		CheckParameter(ForceField, isNotEmpty());
163		CheckParameter(TargetTemp, isPositive());
164	<	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"));
164	>	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("LANGEVINHULL") || isEqualIgnoreCase("LHULL") || isEqualIgnoreCase("SMIPD"));
165		CheckParameter(Dt, isPositive());
166		CheckParameter(RunTime, isPositive());
167		CheckParameter(FinalConfig, isNotEmpty());
#	Line 176 | Line 179 | void Globals::validate() {
179		CheckParameter(Seed, isPositive());
180		CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG"));
181		CheckParameter(MinimizerMaxIter, isPositive());
182	<	CheckParameter(MinimizerWriteFrq, isPositive());
182	>	CheckParameter(MinimizerWriteFreq, isPositive());
183		CheckParameter(MinimizerStepSize, isPositive());
184		CheckParameter(MinimizerFTol, isPositive());
185		CheckParameter(MinimizerGTol, isPositive());
#	Line 204 | Line 207 | void Globals::validate() {
207		CheckParameter(RNEMD_exchangeTime, isPositive());
208		CheckParameter(RNEMD_nBins, isPositive() && isEven());
209		CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale"));
210	<	CheckParameter(RNEMD_targetFlux, isNonNegative());
210	>	//CheckParameter(RNEMD_targetFlux, isNonNegative());
211	>	CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape"));
212	>	CheckParameter(Alpha, isPositive());
213
214	+
215		for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
216		if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
217		std::ostringstream oss;

Comparing trunk/src/io/Globals.cpp (property svn:keywords):
Revision 1398 by gezelter, Tue Dec 8 22:17:02 2009 UTC vs.
Revision 1559 by skuang, Wed May 11 17:52:33 2011 UTC

#	Line 0 | Line 1
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