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

Comparing:
trunk/src/io/Globals.cpp (file contents), Revision 1423 by gezelter, Tue Mar 30 15:05:13 2010 UTC vs.
branches/development/src/io/Globals.cpp (file contents), Revision 1711 by gezelter, Sat May 19 02:58:35 2012 UTC

#	Line 36 | Line 36
36		* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37		* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38		* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	<	* [4]  Vardeman & Gezelter, in progress (2009).
39	>	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		#include <stdlib.h>
#	Line 92 | Line 93 | Globals::Globals() {
93		DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
94		DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair");
95		DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance");
95	–	DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
96		DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
97		DefineOptionalParameter(HydroPropFile, "HydroPropFile");
98		DefineOptionalParameter(Viscosity, "viscosity");
#	Line 101 | Line 101 | Globals::Globals() {
101		DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius");
102		DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors");
103		DefineOptionalParameter(UseMultipleTemperatureMethod, "useMultipleTemperatureMethod");
104	+	DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
105		DefineOptionalParameter(MTM_Ce, "MTM_Ce");
106		DefineOptionalParameter(MTM_G, "MTM_G");
107		DefineOptionalParameter(MTM_Io, "MTM_Io");
#	Line 114 | Line 115 | Globals::Globals() {
115		DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
116		DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
117		DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);
118	<	DefineOptionalParameterWithDefaultValue(ElectrostaticSummationMethod, "electrostaticSummationMethod", "SHIFTED_FORCE");
118	>	DefineOptionalParameterWithDefaultValue(CutoffMethod, "cutoffMethod", "SHIFTED_FORCE");
119		DefineOptionalParameterWithDefaultValue(ElectrostaticScreeningMethod, "electrostaticScreeningMethod", "DAMPED");
120	<	DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 78.5);
121	<	DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
122	<	DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
120	>	DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 80.0);
121	>	DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", false);
122	>	DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", false);
123	>	DefineOptionalParameterWithDefaultValue(OutputParticlePotential, "outputParticlePotential", false);
124		DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
125		DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");
126		DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false);
#	Line 131 | Line 133 | Globals::Globals() {
133		DefineOptionalParameterWithDefaultValue(RNEMD_exchangeType, "RNEMD_exchangeType", "KineticScale");
134		DefineOptionalParameterWithDefaultValue(RNEMD_targetFlux, "RNEMD_targetFlux", 0.0);
135		DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all");
136	+	DefineOptionalParameterWithDefaultValue(RNEMD_binShift, "RNEMD_binShift", false);
137	+	DefineOptionalParameterWithDefaultValue(RNEMD_outputDimensionalTemperature, "RNEMD_outputDimensionalTemperature", false);
138		DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", false);
139		DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in");
140		DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false);
141		DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex");
142
143
144	+
145		deprecatedKeywords_.insert("nComponents");
146		deprecatedKeywords_.insert("nZconstraints");
147		deprecatedKeywords_.insert("initialConfig");
#	Line 159 | Line 164 | void Globals::validate() {
164
165		CheckParameter(ForceField, isNotEmpty());
166		CheckParameter(TargetTemp, isPositive());
167	<	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"));
167	>	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"));
168		CheckParameter(Dt, isPositive());
169		CheckParameter(RunTime, isPositive());
170		CheckParameter(FinalConfig, isNotEmpty());
#	Line 189 | Line 194 | void Globals::validate() {
194		CheckParameter(ThermodynamicIntegrationK, isPositive());
195		CheckParameter(ForceFieldVariant, isNotEmpty());
196		CheckParameter(ForceFieldFileName, isNotEmpty());
197	<	CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
193	<	CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
197	>	CheckParameter(CutoffMethod, isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE"));
198		CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
199	+	CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
200	+	CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
201		CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL"));
196	–	//CheckParameter(StatFileFormat,);
202		CheckParameter(OrthoBoxTolerance, isPositive());
203		CheckParameter(DampingAlpha,isNonNegative());
204		CheckParameter(SkinThickness, isPositive());
#	Line 205 | Line 210 | void Globals::validate() {
210		CheckParameter(RNEMD_exchangeTime, isPositive());
211		CheckParameter(RNEMD_nBins, isPositive() && isEven());
212		CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale"));
208	–	CheckParameter(RNEMD_targetFlux, isNonNegative());
213		CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape"));
214		CheckParameter(Alpha, isPositive());
215
#	Line 218 | Line 222 | void Globals::validate() {
222		}
223		}
224		}
225	<
225	>
226		bool Globals::addComponent(Component* comp) {
227		components_.push_back(comp);
228		return true;

Comparing:
trunk/src/io/Globals.cpp (property svn:keywords), Revision 1423 by gezelter, Tue Mar 30 15:05:13 2010 UTC vs.
branches/development/src/io/Globals.cpp (property svn:keywords), Revision 1711 by gezelter, Sat May 19 02:58:35 2012 UTC

#	Line 0 | Line 1
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