ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

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 1610 by gezelter, Fri Aug 12 14:37:25 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 119 | Line 119 | Globals::Globals() {
119		DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 78.5);
120		DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
121		DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
122	+	DefineOptionalParameterWithDefaultValue(OutputParticlePotential, "outputParticlePotential", 0);
123		DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
124		DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");
125		DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false);
#	Line 131 | Line 132 | Globals::Globals() {
132		DefineOptionalParameterWithDefaultValue(RNEMD_exchangeType, "RNEMD_exchangeType", "KineticScale");
133		DefineOptionalParameterWithDefaultValue(RNEMD_targetFlux, "RNEMD_targetFlux", 0.0);
134		DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all");
135	+	DefineOptionalParameterWithDefaultValue(RNEMD_binShift, "RNEMD_binShift", false);
136	+	DefineOptionalParameterWithDefaultValue(RNEMD_outputDimensionalTemperature, "RNEMD_outputDimensionalTemperature", false);
137		DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", false);
138		DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in");
139		DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false);
140	+	DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex");
141
142
143		deprecatedKeywords_.insert("nComponents");
#	Line 158 | Line 162 | void Globals::validate() {
162
163		CheckParameter(ForceField, isNotEmpty());
164		CheckParameter(TargetTemp, isPositive());
165	<	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"));
165	>	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"));
166		CheckParameter(Dt, isPositive());
167		CheckParameter(RunTime, isPositive());
168		CheckParameter(FinalConfig, isNotEmpty());
#	Line 176 | Line 180 | void Globals::validate() {
180		CheckParameter(Seed, isPositive());
181		CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG"));
182		CheckParameter(MinimizerMaxIter, isPositive());
183	<	CheckParameter(MinimizerWriteFrq, isPositive());
183	>	CheckParameter(MinimizerWriteFreq, isPositive());
184		CheckParameter(MinimizerStepSize, isPositive());
185		CheckParameter(MinimizerFTol, isPositive());
186		CheckParameter(MinimizerGTol, isPositive());
#	Line 204 | Line 208 | void Globals::validate() {
208		CheckParameter(RNEMD_exchangeTime, isPositive());
209		CheckParameter(RNEMD_nBins, isPositive() && isEven());
210		CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale"));
211	<	CheckParameter(RNEMD_targetFlux, isNonNegative());
211	>	//CheckParameter(RNEMD_targetFlux, isNonNegative());
212	>	CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape"));
213	>	CheckParameter(Alpha, isPositive());
214
215	+
216		for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
217		if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
218		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 1610 by gezelter, Fri Aug 12 14:37:25 2011 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines