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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 1729 by jmarr, Wed May 30 16:08:07 2012 UTC vs.
Revision 1746 by gezelter, Wed Jun 6 02:18:54 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 "optimization/MinimizerParameters.hpp"
60   #include "utils/ParameterManager.hpp"
61  
62   namespace OpenMD {
# Line 89 | Line 92 | namespace OpenMD {
92      DeclareParameter(UseInitalTime, bool);
93      DeclareParameter(UseIntialExtendedSystemState, bool);
94      DeclareParameter(OrthoBoxTolerance, RealType);
92 –    DeclareParameter(Minimizer, std::string);
93 –    DeclareParameter(MinimizerMaxIter, RealType);
94 –    DeclareParameter(MinimizerWriteFreq, int);
95 –    DeclareParameter(MinimizerStepSize, RealType);
96 –    DeclareParameter(MinimizerFTol, RealType);
97 –    DeclareParameter(MinimizerGTol, RealType);
98 –    DeclareParameter(MinimizerLSTol, RealType);
99 –    DeclareParameter(MinimizerLSMaxIter, int);
95      DeclareParameter(ZconsGap, RealType);
96      DeclareParameter(ZconsFixtime, RealType);
97      DeclareParameter(ZconsUsingSMD, bool);
# Line 138 | Line 133 | namespace OpenMD {
133      DeclareParameter(MTM_Io, RealType);
134      DeclareParameter(MTM_Sigma, RealType);    
135      DeclareParameter(MTM_R, RealType);    
141 –    DeclareParameter(UseRNEMD, bool);
142 –    DeclareParameter(RNEMD_exchangeTime, RealType);
143 –    DeclareParameter(RNEMD_nBins, int);
144 –    DeclareParameter(RNEMD_logWidth, int);
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);
136      DeclareParameter(UseRestraints, bool);
137      DeclareParameter(Restraint_file, std::string);
138      DeclareParameter(HULL_Method, std::string);
139      DeclareParameter(Alpha, RealType);
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);
140      DeclareAlterableParameter(MDfileVersion, int);
141  
142    public:
# Line 187 | Line 155 | namespace OpenMD {
155      int getNRestraintStamps() {return restraints_.size();}
156      std::vector<RestraintStamp*> getRestraintStamps() {return restraints_;}
157      RestraintStamp* getRestraintStampAt(int index) {return restraints_.at(index);}    
158 +
159 +    bool addFluctuatingChargeParameters(FluctuatingChargeParameters* flucqPars);
160 +    FluctuatingChargeParameters* getFluctuatingChargeParameters() {return flucQpars_;}
161 +
162 +    bool addRNEMDParameters(RNEMDParameters* rnemdPars);
163 +    RNEMDParameters* getRNEMDParameters() {return rnemdPars_;}
164 +
165 +    bool addMinimizerParameters(MinimizerParameters* miniPars);
166 +    MinimizerParameters* getMinimizerParameters() {return minimizerPars_;}
167      
168      virtual void validate();
169    private:
# Line 196 | Line 173 | namespace OpenMD {
173      std::vector<RestraintStamp*> restraints_;    
174      std::map<std::string, MoleculeStamp*> moleculeStamps_;
175      std::pair<int, int> taggedAtomPair_;
176 +    FluctuatingChargeParameters* flucQpars_;
177 +    RNEMDParameters* rnemdPars_;
178 +    MinimizerParameters* minimizerPars_;
179   };
180   }
181   #endif

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