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Comparing branches/development/src/io/Globals.hpp (file contents):
Revision 1576 by gezelter, Wed Jun 8 16:05:07 2011 UTC vs.
Revision 1729 by jmarr, Wed May 30 16:08:07 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);
# Line 117 | Line 119 | namespace OpenMD {
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 140 | 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 +    // James put this in.
157 +    DeclareParameter(RNEMD_outputDen, bool);
158 +    DeclareParameter(RNEMD_outputVz, bool);    
159 +    DeclareParameter(RNEMD_outputAh, bool);
160 +    DeclareParameter(RNEMD_outputXyzTemperature, bool);
161 +    DeclareParameter(RNEMD_outputRotTemperature, bool);
162      DeclareParameter(UseRestraints, bool);
163      DeclareParameter(Restraint_file, std::string);
164      DeclareParameter(HULL_Method, std::string);
165      DeclareParameter(Alpha, RealType);
166 <    
166 >    DeclareParameter(FlucQPropagator, std::string);
167 >    DeclareParameter(FlucQFriction, RealType);    
168 >    DeclareParameter(FlucQTolerance, RealType);    
169 >    DeclareParameter(FlucQMaxIterations, int);    
170 >    DeclareParameter(FlucQTargetTemp, RealType);
171 >    DeclareParameter(FlucQtauThermostat, RealType);
172 >    DeclareAlterableParameter(MDfileVersion, int);
173 >
174    public:
175      bool addComponent(Component* comp);
176      bool addZConsStamp(ZConsStamp* zcons);
# Line 161 | Line 187 | namespace OpenMD {
187      int getNRestraintStamps() {return restraints_.size();}
188      std::vector<RestraintStamp*> getRestraintStamps() {return restraints_;}
189      RestraintStamp* getRestraintStampAt(int index) {return restraints_.at(index);}    
164 –
165 –    //std::string getRestraint_file(){
190      
191      virtual void validate();
192    private:

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