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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 1723 by gezelter, Thu May 24 20:59:54 2012 UTC vs.
Revision 1780 by jmarr, Mon Aug 20 18:28:22 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 –    DeclareParameter(RNEMD_outputXyzTemperature, bool);
157 –    DeclareParameter(RNEMD_outputRotTemperature, bool);
136      DeclareParameter(UseRestraints, bool);
137      DeclareParameter(Restraint_file, std::string);
138      DeclareParameter(HULL_Method, std::string);
139      DeclareParameter(Alpha, RealType);
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);
140      DeclareAlterableParameter(MDfileVersion, int);
141 +    DeclareParameter(ElectricField, OpenMD::Vector3d);
142  
143    public:
144      bool addComponent(Component* comp);
# Line 183 | Line 156 | namespace OpenMD {
156      int getNRestraintStamps() {return restraints_.size();}
157      std::vector<RestraintStamp*> getRestraintStamps() {return restraints_;}
158      RestraintStamp* getRestraintStampAt(int index) {return restraints_.at(index);}    
159 +
160 +    bool addFluctuatingChargeParameters(FluctuatingChargeParameters* flucqPars);
161 +    FluctuatingChargeParameters* getFluctuatingChargeParameters() {return flucQpars_;}
162 +
163 +    bool addRNEMDParameters(RNEMDParameters* rnemdPars);
164 +    RNEMDParameters* getRNEMDParameters() {return rnemdPars_;}
165 +
166 +    bool addMinimizerParameters(MinimizerParameters* miniPars);
167 +    MinimizerParameters* getMinimizerParameters() {return minimizerPars_;}
168      
169      virtual void validate();
170    private:
# Line 192 | Line 174 | namespace OpenMD {
174      std::vector<RestraintStamp*> restraints_;    
175      std::map<std::string, MoleculeStamp*> moleculeStamps_;
176      std::pair<int, int> taggedAtomPair_;
177 +    FluctuatingChargeParameters* flucQpars_;
178 +    RNEMDParameters* rnemdPars_;
179 +    MinimizerParameters* minimizerPars_;
180   };
181   }
182   #endif

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