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root/OpenMD/branches/development/src/io/Globals.hpp
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Comparing trunk/src/io/Globals.hpp (file contents):
Revision 748 by chuckv, Wed Nov 16 21:37:45 2005 UTC vs.
Revision 1331 by gezelter, Thu Apr 2 16:04:52 2009 UTC

# Line 49 | Line 49
49   #include <string>
50   #include <map>
51  
52 – #include "io/BASS_interface.h"
52   #include "types/Component.hpp"
53 < #include "types/MakeStamps.hpp"
54 < #include "types/ZconStamp.hpp"
56 <
53 > #include "types/ZconsStamp.hpp"
54 > #include "types/MoleculeStamp.hpp"
55   #include "utils/ParameterManager.hpp"
56  
57 < class Globals {
57 > namespace oopse {
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(NComponents, int);  
67 <  DeclareParameter(TargetTemp, double);
68 <  DeclareParameter(Ensemble, std::string);
69 <  DeclareParameter(Dt, double);
70 <  DeclareParameter(RunTime, double);
71 <  DeclareParameter(InitialConfig, std::string);
72 <  DeclareParameter(FinalConfig, std::string);
73 <  DeclareParameter(NMol, int);
74 <  DeclareParameter(Density, double);
75 <  DeclareParameter(Box, double);
76 <  DeclareParameter(BoxX, double);
77 <  DeclareParameter(BoxY, double);
78 <  DeclareParameter(BoxZ, double);
79 <  DeclareParameter(SampleTime, double);
80 <  DeclareParameter(ResetTime, double);
81 <  DeclareParameter(StatusTime, double);
82 <  DeclareParameter(CutoffRadius, double);
83 <  DeclareParameter(SwitchingRadius, double);
84 <  DeclareParameter(Dielectric, double);
85 <  DeclareParameter(TempSet, bool);
86 <  DeclareParameter(ThermalTime, double);
87 <  DeclareParameter(MixingRule, std::string);
88 <  DeclareParameter(UsePeriodicBoundaryConditions, bool);
89 <  DeclareParameter(TargetPressure, double);
90 <  DeclareParameter(TauThermostat, double);
91 <  DeclareParameter(TauBarostat, double);
92 <  DeclareParameter(ZconsTime, double);
93 <  DeclareParameter(NZconstraints, int);
94 <  DeclareParameter(ZconsTol, double);
95 <  DeclareParameter(ZconsForcePolicy, std::string);
96 <  DeclareParameter(Seed, int);
97 <  DeclareParameter(UseInitalTime, bool);
98 <  DeclareParameter(UseIntialExtendedSystemState, bool);
99 <  DeclareParameter(OrthoBoxTolerance, double);
100 <  DeclareParameter(Minimizer, std::string);
101 <  DeclareParameter(MinimizerMaxIter, double);
102 <  DeclareParameter(MinimizerWriteFrq, int);
103 <  DeclareParameter(MinimizerStepSize, double);
104 <  DeclareParameter(MinimizerFTol, double);
105 <  DeclareParameter(MinimizerGTol, double);
106 <  DeclareParameter(MinimizerLSTol, double);
107 <  DeclareParameter(MinimizerLSMaxIter, int);
108 <  DeclareParameter(ZconsGap, double);
109 <  DeclareParameter(ZconsFixtime, double);
110 <  DeclareParameter(ZconsUsingSMD, bool);
111 <  DeclareParameter(UseSolidThermInt, bool);
112 <  DeclareParameter(UseLiquidThermInt, bool);
113 <  DeclareParameter(ThermodynamicIntegrationLambda, double);
114 <  DeclareParameter(ThermodynamicIntegrationK, double);
115 <  DeclareParameter(ForceFieldVariant, std::string);
116 <  DeclareParameter(ForceFieldFileName, std::string);
117 <  DeclareParameter(ThermIntDistSpringConst, double);
118 <  DeclareParameter(ThermIntThetaSpringConst, double);
119 <  DeclareParameter(ThermIntOmegaSpringConst, double);
120 <  DeclareParameter(SurfaceTension, double);
121 <  DeclareParameter(PrintPressureTensor, bool);
122 <  DeclareParameter(ElectrostaticSummationMethod, std::string);
123 <  DeclareParameter(ElectrostaticScreeningMethod, std::string);
124 <  DeclareParameter(DampingAlpha, double);
125 <  DeclareParameter(CutoffPolicy, std::string);
126 <  DeclareParameter(SwitchingFunctionType, std::string);
127 <  DeclareParameter(CompressDumpFile, bool);
128 <  DeclareParameter(OutputForceVector, bool);
129 <  DeclareParameter(SkinThickness, double);
130 <  DeclareParameter(StatFileFormat, std::string);    
131 <
132 <  private:
133 <    typedef std::map<std::string, ParameterBase*> ParamMap;
134 <    ParamMap parameters_;
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 >    DeclareParameter(RNEMD_objectSelection, std::string);
143      
134 –    Component* current_component;
135 –    Component** components; // the array of components
136 –
137 –    ZconStamp* current_zConstraint;
138 –    ZconStamp** zConstraints; // the array of zConstraints
139 –
140 –    char* checkMe();
141 –
144    public:
145 <    int newComponent( event* the_event );
146 <    int componentAssign( event* the_event );
147 <    int componentEnd( event* the_event );
148 <
149 <    int newZconstraint( event* the_event );
150 <    int zConstraintAssign( event* the_event );
151 <    int zConstraintEnd( event* the_event );
152 <  
153 <    int globalAssign( event* the_event );
154 <    int globalEnd( event* the_event );    
155 <
156 <    ZconStamp** getZconStamp() {return zConstraints;}
157 <    Component** getComponents() {return components;}
145 >    bool addComponent(Component* comp);
146 >    bool addZConsStamp(ZConsStamp* zcons);
147 >    bool addMoleculeStamp(MoleculeStamp* molStamp);
148 >    int getNComponents() {return components_.size();}
149 >    std::vector<Component*> getComponents() {return components_;}
150 >    Component* getComponentAt(int index) {return components_.at(index);}    
151 >    
152 >    int getNZconsStamps() {return zconstraints_.size();}
153 >    std::vector<ZConsStamp*> getZconsStamps() {return zconstraints_;}
154 >    ZConsStamp* getZconsStampAt(int index) {return zconstraints_.at(index);}    
155 >    
156 >    virtual void validate();
157 >  private:
158 >    
159 >    std::vector<Component*> components_;
160 >    std::vector<ZConsStamp*> zconstraints_;    
161 >    std::map<std::string, MoleculeStamp*> moleculeStamps_;
162 >    std::pair<int, int> taggedAtomPair_;
163   };
164 + }
165   #endif
166  

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