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root/OpenMD/branches/development/src/io/Globals.hpp
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Comparing:
trunk/src/io/Globals.hpp (file contents), Revision 1402 by chuckv, Fri Jan 8 17:15:27 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 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 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 1402 by chuckv, Fri Jan 8 17:15:27 2010 UTC vs.
branches/development/src/io/Globals.hpp (property svn:keywords), Revision 1723 by gezelter, Thu May 24 20:59:54 2012 UTC

# Line 0 | Line 1
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