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root/OpenMD/trunk/src/io/Globals.hpp
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Comparing trunk/src/io/Globals.hpp (file contents):
Revision 1306 by chuckv, Thu Oct 16 18:25:36 2008 UTC vs.
Revision 1367 by skuang, Mon Oct 19 13:35:42 2009 UTC

# Line 51 | Line 51
51  
52   #include "types/Component.hpp"
53   #include "types/ZconsStamp.hpp"
54 + #include "types/RestraintStamp.hpp"
55   #include "types/MoleculeStamp.hpp"
56   #include "utils/ParameterManager.hpp"
57  
# Line 83 | Line 84 | namespace oopse {
84      DeclareParameter(ZconsTime, RealType);
85      DeclareParameter(ZconsTol, RealType);
86      DeclareParameter(ZconsForcePolicy, std::string);
87 <    DeclareParameter(Seed, int);
87 >    DeclareParameter(Seed, unsigned long int);
88      DeclareParameter(UseInitalTime, bool);
89      DeclareParameter(UseIntialExtendedSystemState, bool);
90      DeclareParameter(OrthoBoxTolerance, RealType);
# Line 98 | Line 99 | namespace oopse {
99      DeclareParameter(ZconsGap, RealType);
100      DeclareParameter(ZconsFixtime, RealType);
101      DeclareParameter(ZconsUsingSMD, bool);
102 <    DeclareParameter(UseSolidThermInt, bool);
102 <    DeclareParameter(UseLiquidThermInt, bool);
102 >    DeclareParameter(UseThermodynamicIntegration, bool);
103      DeclareParameter(ThermodynamicIntegrationLambda, RealType);
104      DeclareParameter(ThermodynamicIntegrationK, RealType);
105      DeclareParameter(ForceFieldVariant, std::string);
106      DeclareParameter(ForceFieldFileName, std::string);
107 –    DeclareParameter(ThermIntDistSpringConst, RealType);
108 –    DeclareParameter(ThermIntThetaSpringConst, RealType);
109 –    DeclareParameter(ThermIntOmegaSpringConst, RealType);
107      DeclareParameter(SurfaceTension, RealType);
108      DeclareParameter(PrintPressureTensor, bool);
109      DeclareParameter(TaggedAtomPair, intPair);
# Line 124 | Line 121 | namespace oopse {
121      DeclareParameter(HydroPropFile, std::string);
122      DeclareParameter(Viscosity, RealType);
123      DeclareParameter(BeadSize, RealType);  
124 +    DeclareParameter(ThermalConductivity, RealType);
125 +    DeclareParameter(ThermalLength, RealType);
126      DeclareParameter(UseSphericalBoundaryConditions, bool);
127      DeclareParameter(FrozenBufferRadius, RealType);
128      DeclareParameter(LangevinBufferRadius, RealType);
# Line 135 | Line 134 | namespace oopse {
134      DeclareParameter(MTM_Io, RealType);
135      DeclareParameter(MTM_Sigma, RealType);    
136      DeclareParameter(MTM_R, RealType);    
137 +    DeclareParameter(UseRNEMD, bool);
138 +    DeclareParameter(RNEMD_exchangeTime, RealType);
139 +    DeclareParameter(RNEMD_nBins, int);
140 +    DeclareParameter(RNEMD_logWidth, int);
141 +    DeclareParameter(RNEMD_exchangeType, std::string);
142 +    DeclareParameter(RNEMD_objectSelection, std::string);
143 +    DeclareParameter(RNEMD_targetFlux, RealType);
144 +    DeclareParameter(UseRestraints, bool);
145 +    DeclareParameter(Restraint_file, std::string);
146      
147    public:
148      bool addComponent(Component* comp);
149      bool addZConsStamp(ZConsStamp* zcons);
150 +    bool addRestraintStamp(RestraintStamp* rest);
151      bool addMoleculeStamp(MoleculeStamp* molStamp);
152      int getNComponents() {return components_.size();}
153      std::vector<Component*> getComponents() {return components_;}
# Line 147 | Line 156 | namespace oopse {
156      int getNZconsStamps() {return zconstraints_.size();}
157      std::vector<ZConsStamp*> getZconsStamps() {return zconstraints_;}
158      ZConsStamp* getZconsStampAt(int index) {return zconstraints_.at(index);}    
159 +
160 +    int getNRestraintStamps() {return restraints_.size();}
161 +    std::vector<RestraintStamp*> getRestraintStamps() {return restraints_;}
162 +    RestraintStamp* getRestraintStampAt(int index) {return restraints_.at(index);}    
163 +
164 +    //std::string getRestraint_file(){
165      
166      virtual void validate();
167    private:
168      
169      std::vector<Component*> components_;
170      std::vector<ZConsStamp*> zconstraints_;    
171 +    std::vector<RestraintStamp*> restraints_;    
172      std::map<std::string, MoleculeStamp*> moleculeStamps_;
173      std::pair<int, int> taggedAtomPair_;
158 –
174   };
175   }
176   #endif
162 –

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