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root/OpenMD/branches/development/src/io/Globals.hpp
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Comparing branches/development/src/io/Globals.hpp (file contents):
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC vs.
Revision 1731 by gezelter, Thu May 31 12:25:30 2012 UTC

# Line 54 | Line 54
54   #include "types/ZconsStamp.hpp"
55   #include "types/RestraintStamp.hpp"
56   #include "types/MoleculeStamp.hpp"
57 + #include "flucq/FluctuatingChargeParameters.hpp"
58 + #include "rnemd/RNEMDParameters.hpp"
59   #include "utils/ParameterManager.hpp"
60  
61   namespace OpenMD {
# Line 107 | Line 109 | namespace OpenMD {
109      DeclareParameter(ForceFieldFileName, std::string);
110      DeclareParameter(SurfaceTension, RealType);
111      DeclareParameter(PrintPressureTensor, bool);
112 +    DeclareParameter(PrintHeatFlux, bool);
113      DeclareParameter(TaggedAtomPair, intPair);
114      DeclareParameter(PrintTaggedPairDistance, bool);
115      DeclareParameter(ElectrostaticSummationMethod, std::string);
# Line 137 | Line 140 | namespace OpenMD {
140      DeclareParameter(MTM_Io, RealType);
141      DeclareParameter(MTM_Sigma, RealType);    
142      DeclareParameter(MTM_R, RealType);    
140 –    DeclareParameter(UseRNEMD, bool);
141 –    DeclareParameter(RNEMD_exchangeTime, RealType);
142 –    DeclareParameter(RNEMD_nBins, int);
143 –    DeclareParameter(RNEMD_logWidth, int);
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);
143      DeclareParameter(UseRestraints, bool);
144      DeclareParameter(Restraint_file, std::string);
145      DeclareParameter(HULL_Method, std::string);
146      DeclareParameter(Alpha, RealType);
153 –    DeclareParameter(FlucQPropagator, std::string);
154 –    DeclareParameter(FlucQFriction, RealType);    
155 –    DeclareParameter(FlucQTolerance, RealType);    
156 –    DeclareParameter(FlucQMaxIterations, int);    
157 –    DeclareParameter(FlucQTargetTemp, RealType);
158 –    DeclareParameter(FlucQtauThermostat, RealType);
147      DeclareAlterableParameter(MDfileVersion, int);
148  
149    public:
# Line 174 | Line 162 | namespace OpenMD {
162      int getNRestraintStamps() {return restraints_.size();}
163      std::vector<RestraintStamp*> getRestraintStamps() {return restraints_;}
164      RestraintStamp* getRestraintStampAt(int index) {return restraints_.at(index);}    
165 +
166 +    bool addFluctuatingChargeParameters(FluctuatingChargeParameters* flucqPars);
167 +    FluctuatingChargeParameters* getFluctuatingChargeParameters() {return flucQpars_;}
168 +
169 +    bool addRNEMDParameters(RNEMDParameters* rnemdPars);
170 +    RNEMDParameters* getRNEMDParameters() {return rnemdPars_;}
171      
172      virtual void validate();
173    private:
# Line 183 | Line 177 | namespace OpenMD {
177      std::vector<RestraintStamp*> restraints_;    
178      std::map<std::string, MoleculeStamp*> moleculeStamps_;
179      std::pair<int, int> taggedAtomPair_;
180 +    FluctuatingChargeParameters* flucQpars_;
181 +    RNEMDParameters* rnemdPars_;
182   };
183   }
184   #endif

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