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root/OpenMD/trunk/src/io/Globals.hpp
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Comparing trunk/src/io/Globals.hpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1327 by gezelter, Mon Mar 9 14:03:31 2009 UTC

# Line 55 | Line 55 | namespace oopse {
55   #include "utils/ParameterManager.hpp"
56  
57   namespace oopse {
58 < class Globals : public DataHolder {
58 >  class Globals : public DataHolder {
59    public:
60 +    typedef std::pair<int, int> intPair;
61 +
62      Globals();
63      virtual ~Globals();
64      
65 <  DeclareParameter(ForceField, std::string);
66 <  DeclareParameter(TargetTemp, RealType);
67 <  DeclareParameter(Ensemble, std::string);
68 <  DeclareParameter(Dt, RealType);
69 <  DeclareParameter(RunTime, RealType);
70 <  DeclareParameter(InitialConfig, std::string);
71 <  DeclareParameter(FinalConfig, std::string);
72 <  DeclareParameter(SampleTime, RealType);
73 <  DeclareParameter(ResetTime, RealType);
74 <  DeclareParameter(StatusTime, RealType);
75 <  DeclareParameter(CutoffRadius, RealType);
76 <  DeclareParameter(SwitchingRadius, RealType);
77 <  DeclareParameter(Dielectric, RealType);
78 <  DeclareParameter(TempSet, bool);
79 <  DeclareParameter(ThermalTime, RealType);
80 <  DeclareParameter(UsePeriodicBoundaryConditions, bool);
81 <  DeclareParameter(TargetPressure, RealType);
82 <  DeclareParameter(TauThermostat, RealType);
83 <  DeclareParameter(TauBarostat, RealType);
84 <  DeclareParameter(ZconsTime, RealType);
85 <  DeclareParameter(ZconsTol, RealType);
86 <  DeclareParameter(ZconsForcePolicy, std::string);
87 <  DeclareParameter(Seed, int);
88 <  DeclareParameter(UseInitalTime, bool);
89 <  DeclareParameter(UseIntialExtendedSystemState, bool);
90 <  DeclareParameter(OrthoBoxTolerance, RealType);
91 <  DeclareParameter(Minimizer, std::string);
92 <  DeclareParameter(MinimizerMaxIter, RealType);
93 <  DeclareParameter(MinimizerWriteFrq, int);
94 <  DeclareParameter(MinimizerStepSize, RealType);
95 <  DeclareParameter(MinimizerFTol, RealType);
96 <  DeclareParameter(MinimizerGTol, RealType);
97 <  DeclareParameter(MinimizerLSTol, RealType);
98 <  DeclareParameter(MinimizerLSMaxIter, int);
99 <  DeclareParameter(ZconsGap, RealType);
100 <  DeclareParameter(ZconsFixtime, RealType);
101 <  DeclareParameter(ZconsUsingSMD, bool);
102 <  DeclareParameter(UseSolidThermInt, bool);
103 <  DeclareParameter(UseLiquidThermInt, bool);
104 <  DeclareParameter(ThermodynamicIntegrationLambda, RealType);
105 <  DeclareParameter(ThermodynamicIntegrationK, RealType);
106 <  DeclareParameter(ForceFieldVariant, std::string);
107 <  DeclareParameter(ForceFieldFileName, std::string);
108 <  DeclareParameter(ThermIntDistSpringConst, RealType);
109 <  DeclareParameter(ThermIntThetaSpringConst, RealType);
110 <  DeclareParameter(ThermIntOmegaSpringConst, RealType);
111 <  DeclareParameter(SurfaceTension, RealType);
112 <  DeclareParameter(PrintPressureTensor, bool);
113 <  DeclareParameter(ElectrostaticSummationMethod, std::string);
114 <  DeclareParameter(ElectrostaticScreeningMethod, std::string);
115 <  DeclareParameter(DampingAlpha, RealType);
116 <  DeclareParameter(CutoffPolicy, std::string);
117 <  DeclareParameter(SwitchingFunctionType, std::string);
118 <  DeclareParameter(CompressDumpFile, bool);
119 <  DeclareParameter(OutputForceVector, bool);
120 <  DeclareParameter(SkinThickness, RealType);
121 <  DeclareParameter(StatFileFormat, std::string);    
122 <  DeclareParameter(HydroPropFile, std::string);
123 <  DeclareParameter(Viscosity, RealType);
124 <  DeclareParameter(BeadSize, RealType);  
125 <  DeclareParameter(UseSphericalBoundaryConditions, bool);
126 <  DeclareParameter(FrozenBufferRadius, RealType);
127 <  DeclareParameter(LangevinBufferRadius, RealType);
128 <  
65 >    DeclareParameter(ForceField, std::string);
66 >    DeclareParameter(TargetTemp, RealType);
67 >    DeclareParameter(Ensemble, std::string);
68 >    DeclareParameter(Dt, RealType);
69 >    DeclareParameter(RunTime, RealType);
70 >    DeclareParameter(FinalConfig, std::string);
71 >    DeclareParameter(SampleTime, RealType);
72 >    DeclareParameter(ResetTime, RealType);
73 >    DeclareParameter(StatusTime, RealType);
74 >    DeclareParameter(CutoffRadius, RealType);
75 >    DeclareParameter(SwitchingRadius, RealType);
76 >    DeclareParameter(TempSet, bool);
77 >    DeclareParameter(ThermalTime, RealType);
78 >    DeclareParameter(UsePeriodicBoundaryConditions, bool);
79 >    DeclareParameter(TargetPressure, RealType);
80 >    DeclareParameter(UseAtomicVirial, bool);
81 >    DeclareParameter(TauThermostat, RealType);
82 >    DeclareParameter(TauBarostat, RealType);
83 >    DeclareParameter(ZconsTime, RealType);
84 >    DeclareParameter(ZconsTol, RealType);
85 >    DeclareParameter(ZconsForcePolicy, std::string);
86 >    DeclareParameter(Seed, unsigned long int);
87 >    DeclareParameter(UseInitalTime, bool);
88 >    DeclareParameter(UseIntialExtendedSystemState, bool);
89 >    DeclareParameter(OrthoBoxTolerance, RealType);
90 >    DeclareParameter(Minimizer, std::string);
91 >    DeclareParameter(MinimizerMaxIter, RealType);
92 >    DeclareParameter(MinimizerWriteFrq, int);
93 >    DeclareParameter(MinimizerStepSize, RealType);
94 >    DeclareParameter(MinimizerFTol, RealType);
95 >    DeclareParameter(MinimizerGTol, RealType);
96 >    DeclareParameter(MinimizerLSTol, RealType);
97 >    DeclareParameter(MinimizerLSMaxIter, int);
98 >    DeclareParameter(ZconsGap, RealType);
99 >    DeclareParameter(ZconsFixtime, RealType);
100 >    DeclareParameter(ZconsUsingSMD, bool);
101 >    DeclareParameter(UseSolidThermInt, bool);
102 >    DeclareParameter(UseLiquidThermInt, 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);
110 >    DeclareParameter(SurfaceTension, RealType);
111 >    DeclareParameter(PrintPressureTensor, bool);
112 >    DeclareParameter(TaggedAtomPair, intPair);
113 >    DeclareParameter(PrintTaggedPairDistance, bool);
114 >    DeclareParameter(ElectrostaticSummationMethod, std::string);
115 >    DeclareParameter(ElectrostaticScreeningMethod, std::string);
116 >    DeclareParameter(DampingAlpha, RealType);
117 >    DeclareParameter(Dielectric, RealType);
118 >    DeclareParameter(CutoffPolicy, std::string);
119 >    DeclareParameter(SwitchingFunctionType, std::string);
120 >    DeclareParameter(CompressDumpFile, bool);
121 >    DeclareParameter(OutputForceVector, bool);
122 >    DeclareParameter(SkinThickness, RealType);
123 >    DeclareParameter(StatFileFormat, std::string);    
124 >    DeclareParameter(HydroPropFile, std::string);
125 >    DeclareParameter(Viscosity, RealType);
126 >    DeclareParameter(BeadSize, RealType);  
127 >    DeclareParameter(UseSphericalBoundaryConditions, bool);
128 >    DeclareParameter(FrozenBufferRadius, RealType);
129 >    DeclareParameter(LangevinBufferRadius, RealType);
130 >    DeclareParameter(AccumulateBoxDipole, bool);
131 >    DeclareParameter(NeighborListNeighbors, int);
132 >    DeclareParameter(UseMultipleTemperatureMethod, bool);
133 >    DeclareParameter(MTM_Ce, RealType);
134 >    DeclareParameter(MTM_G, RealType);
135 >    DeclareParameter(MTM_Io, RealType);
136 >    DeclareParameter(MTM_Sigma, RealType);    
137 >    DeclareParameter(MTM_R, RealType);    
138 >    DeclareParameter(UseRNEMD, bool);
139 >    DeclareParameter(RNEMD_swapTime, RealType);
140 >    DeclareParameter(RNEMD_nBins, int);
141 >    DeclareParameter(RNEMD_swapType, std::string);
142 >    
143    public:
144      bool addComponent(Component* comp);
145      bool addZConsStamp(ZConsStamp* zcons);
# Line 131 | Line 147 | class Globals : public DataHolder {
147      int getNComponents() {return components_.size();}
148      std::vector<Component*> getComponents() {return components_;}
149      Component* getComponentAt(int index) {return components_.at(index);}    
150 <
150 >    
151      int getNZconsStamps() {return zconstraints_.size();}
152      std::vector<ZConsStamp*> getZconsStamps() {return zconstraints_;}
153      ZConsStamp* getZconsStampAt(int index) {return zconstraints_.at(index);}    
154 <
154 >    
155      virtual void validate();
156    private:
157      
158      std::vector<Component*> components_;
159      std::vector<ZConsStamp*> zconstraints_;    
160      std::map<std::string, MoleculeStamp*> moleculeStamps_;
161 +    std::pair<int, int> taggedAtomPair_;
162  
163   };
164   }

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