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

Comparing:
trunk/src/io/Globals.hpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/io/Globals.hpp (file contents), Revision 1714 by gezelter, Sat May 19 18:12:46 2012 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 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 90 | Line 91 | namespace OpenMD {
91		DeclareParameter(OrthoBoxTolerance, RealType);
92		DeclareParameter(Minimizer, std::string);
93		DeclareParameter(MinimizerMaxIter, RealType);
94	<	DeclareParameter(MinimizerWriteFrq, int);
94	>	DeclareParameter(MinimizerWriteFreq, int);
95		DeclareParameter(MinimizerStepSize, RealType);
96		DeclareParameter(MinimizerFTol, RealType);
97		DeclareParameter(MinimizerGTol, RealType);
#	Line 112 | Line 113 | namespace OpenMD {
113		DeclareParameter(ElectrostaticScreeningMethod, std::string);
114		DeclareParameter(DampingAlpha, RealType);
115		DeclareParameter(Dielectric, RealType);
116	+	DeclareParameter(CutoffMethod, std::string);
117		DeclareParameter(CutoffPolicy, std::string);
118		DeclareParameter(SwitchingFunctionType, std::string);
119		DeclareParameter(CompressDumpFile, bool);
120		DeclareParameter(OutputForceVector, bool);
121	+	DeclareParameter(OutputParticlePotential, bool);
122	+	DeclareParameter(OutputElectricField, bool);
123	+	DeclareParameter(OutputFluctuatingCharges, bool);
124		DeclareParameter(SkinThickness, RealType);
125		DeclareParameter(StatFileFormat, std::string);
126		DeclareParameter(HydroPropFile, std::string);
127		DeclareParameter(Viscosity, RealType);
128		DeclareParameter(BeadSize, RealType);
124	–	DeclareParameter(ThermalConductivity, RealType);
125	–	DeclareParameter(ThermalLength, RealType);
129		DeclareParameter(UseSphericalBoundaryConditions, bool);
130		DeclareParameter(FrozenBufferRadius, RealType);
131		DeclareParameter(LangevinBufferRadius, RealType);
#	Line 141 | Line 144 | namespace OpenMD {
144		DeclareParameter(RNEMD_exchangeType, std::string);
145		DeclareParameter(RNEMD_objectSelection, std::string);
146		DeclareParameter(RNEMD_targetFlux, RealType);
147	+	DeclareParameter(RNEMD_binShift, bool);
148	+	DeclareParameter(RNEMD_outputDimensionalTemperature, bool);
149		DeclareParameter(UseRestraints, bool);
150		DeclareParameter(Restraint_file, std::string);
151	+	DeclareParameter(HULL_Method, std::string);
152	+	DeclareParameter(Alpha, RealType);
153	+	DeclareAlterableParameter(MDfileVersion, int);
154
155		public:
156		bool addComponent(Component* comp);
#	Line 160 | Line 168 | namespace OpenMD {
168		int getNRestraintStamps() {return restraints_.size();}
169		std::vector<RestraintStamp*> getRestraintStamps() {return restraints_;}
170		RestraintStamp* getRestraintStampAt(int index) {return restraints_.at(index);}
163	–
164	–	//std::string getRestraint_file(){
171
172		virtual void validate();
173		private:

Comparing:
trunk/src/io/Globals.hpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/io/Globals.hpp (property svn:keywords), Revision 1714 by gezelter, Sat May 19 18:12:46 2012 UTC

#	Line 0 | Line 1
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