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

Comparing:
trunk/src/io/Globals.hpp (file contents), Revision 1423 by gezelter, Tue Mar 30 15:05:13 2010 UTC vs.
branches/development/src/io/Globals.hpp (file contents), Revision 1723 by gezelter, Thu May 24 20:59:54 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		#ifndef IO_GLOBALS_HPP
#	Line 106 | Line 107 | namespace OpenMD {
107		DeclareParameter(ForceFieldFileName, std::string);
108		DeclareParameter(SurfaceTension, RealType);
109		DeclareParameter(PrintPressureTensor, bool);
110	+	DeclareParameter(PrintHeatFlux, bool);
111		DeclareParameter(TaggedAtomPair, intPair);
112		DeclareParameter(PrintTaggedPairDistance, bool);
113		DeclareParameter(ElectrostaticSummationMethod, std::string);
114		DeclareParameter(ElectrostaticScreeningMethod, std::string);
115		DeclareParameter(DampingAlpha, RealType);
116		DeclareParameter(Dielectric, RealType);
117	+	DeclareParameter(CutoffMethod, std::string);
118		DeclareParameter(CutoffPolicy, std::string);
119		DeclareParameter(SwitchingFunctionType, std::string);
120		DeclareParameter(CompressDumpFile, bool);
121		DeclareParameter(OutputForceVector, bool);
122	+	DeclareParameter(OutputParticlePotential, bool);
123	+	DeclareParameter(OutputElectricField, bool);
124	+	DeclareParameter(OutputFluctuatingCharges, bool);
125		DeclareParameter(SkinThickness, RealType);
126		DeclareParameter(StatFileFormat, std::string);
127		DeclareParameter(HydroPropFile, std::string);
#	Line 139 | Line 145 | namespace OpenMD {
145		DeclareParameter(RNEMD_exchangeType, std::string);
146		DeclareParameter(RNEMD_objectSelection, std::string);
147		DeclareParameter(RNEMD_targetFlux, RealType);
148	+	DeclareParameter(RNEMD_targetJzKE, RealType);
149	+	DeclareParameter(RNEMD_targetJzpx, RealType);
150	+	DeclareParameter(RNEMD_targetJzpy, RealType);
151	+	DeclareParameter(RNEMD_targetJzpz, RealType);
152	+	DeclareParameter(RNEMD_binShift, bool);
153	+	DeclareParameter(RNEMD_outputTemperature, bool);
154	+	DeclareParameter(RNEMD_outputVx, bool);
155	+	DeclareParameter(RNEMD_outputVy, bool);
156	+	DeclareParameter(RNEMD_outputXyzTemperature, bool);
157	+	DeclareParameter(RNEMD_outputRotTemperature, bool);
158		DeclareParameter(UseRestraints, bool);
159		DeclareParameter(Restraint_file, std::string);
160		DeclareParameter(HULL_Method, std::string);
161		DeclareParameter(Alpha, RealType);
162	<
162	>	DeclareParameter(FlucQPropagator, std::string);
163	>	DeclareParameter(FlucQFriction, RealType);
164	>	DeclareParameter(FlucQTolerance, RealType);
165	>	DeclareParameter(FlucQMaxIterations, int);
166	>	DeclareParameter(FlucQTargetTemp, RealType);
167	>	DeclareParameter(FlucQtauThermostat, RealType);
168	>	DeclareAlterableParameter(MDfileVersion, int);
169	>
170		public:
171		bool addComponent(Component* comp);
172		bool addZConsStamp(ZConsStamp* zcons);
#	Line 160 | Line 183 | namespace OpenMD {
183		int getNRestraintStamps() {return restraints_.size();}
184		std::vector<RestraintStamp*> getRestraintStamps() {return restraints_;}
185		RestraintStamp* getRestraintStampAt(int index) {return restraints_.at(index);}
163	–
164	–	//std::string getRestraint_file(){
186
187		virtual void validate();
188		private:

Comparing:
trunk/src/io/Globals.hpp (property svn:keywords), Revision 1423 by gezelter, Tue Mar 30 15:05:13 2010 UTC vs.
branches/development/src/io/Globals.hpp (property svn:keywords), Revision 1723 by gezelter, Thu May 24 20:59:54 2012 UTC

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