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root/OpenMD/trunk/src/io/Globals.hpp
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Comparing trunk/src/io/Globals.hpp (file contents):
Revision 726 by chrisfen, Fri Nov 11 15:22:11 2005 UTC vs.
Revision 1024 by tim, Wed Aug 30 18:42:29 2006 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"
55 < #include "utils/CaseConversion.hpp"
53 > #include "types/ZconsStamp.hpp"
54 > #include "types/MoleculeStamp.hpp"
55 > #include "utils/ParameterManager.hpp"
56  
57 < template<typename T>
58 < struct ParameterTraits;
60 <
61 < //string
62 < template<>                    
63 < struct ParameterTraits<std::string>{
64 <  typedef std::string RepType;       // Representation type of the value
65 <
66 < template<typename T> static bool    convert(T v, RepType& r){return false;} // !NB everything is ok
67 < template<typename T> static RepType convert(T v)            {RepType tmp; convert(v,tmp);return tmp;}
68 <  static bool convert(RepType v, RepType& r) { r = v; return true;}
69 <  static std::string getParamType() { return "string";}  
70 < };
71 < //bool
72 < template<>                    
73 < struct ParameterTraits<bool>{
74 <  typedef bool RepType;
75 <  template<typename T> static bool    convert(T, RepType&){return false;}
76 <  template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;}
77 <  static bool convert(std::string v, RepType& r) {
78 <    oopse::toLower(v);
79 <    bool result = false;
80 <    if (v == "true") {
81 <        r = true;
82 <        result = true;
83 <    } else if (v == "false") {
84 <        r = false;
85 <        result = true;
86 <    }
87 <    
88 <     return result;
89 <  }
90 <  static std::string getParamType() { return "bool";}  
91 < };
92 <
93 < //int  
94 < template<>
95 < struct ParameterTraits<int>{
96 <    typedef int RepType;
97 <    template<typename T> static bool    convert(T, RepType&){return false;}
98 <    template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;}
99 <    static bool convert(RepType v, RepType& r)            { r=v; return true;}
100 <    static std::string getParamType() { return "int";}  
101 < };
102 <
103 < //double
104 < template<>                    
105 < struct ParameterTraits<double>{
106 <    typedef double RepType;
107 <    template<typename T> static bool    convert(T, RepType&){return false;}
108 <    template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;}
109 <    static bool convert(RepType v, RepType& r)            {r=v; return true;}
110 <    static bool convert(int v, RepType& r)                {r = static_cast<double>(v); return true;}
111 <    static std::string getParamType() { return "double";}    
112 < };
113 <
114 <
115 < class ParameterBase {
116 <  public:    
117 <    ParameterBase() : keyword_(), optional_(false), defaultValue_(false), empty_(true) {}
118 <    virtual ~ParameterBase() {}
119 <    bool isOptional() {return optional_;}
120 <    void setOptional(bool optional) {optional_ = optional;}
121 <    bool hasDefaultValue() {return defaultValue_;}
122 <    virtual bool isValid() { return true;}
123 <    const std::string& getKeyword() {return keyword_;}
124 <    void setKeyword(const std::string& keyword) { keyword_ = keyword;}
125 <    bool empty() {return empty_;}
126 <    virtual bool setData(std::string) = 0;
127 <    virtual bool setData(int) = 0;
128 <    virtual bool setData(double) = 0;
129 <    virtual std::string getParamType() = 0;
130 <  protected:
131 <    std::string keyword_;
132 <    bool optional_;
133 <    bool defaultValue_;
134 <    bool empty_;
135 < };
136 <
137 < template<class ParamType>
138 < class Parameter : public ParameterBase{
139 <   public:    
140 <    typedef ParameterTraits<ParamType> ValueType;
141 <     void setDefaultValue(const ParamType& value) {data_ = value; defaultValue_ = true;}
142 <     ParamType getData() { return data_;}
143 <
144 <    virtual bool setData(std::string sval) {
145 <        return internalSetData<std::string>(sval);
146 <    }
147 <    virtual bool setData(int ival) {
148 <        return internalSetData<int>(ival);
149 <    }
150 <    
151 <    virtual bool setData(double dval) {
152 <        return internalSetData<double>(dval);
153 <    }
154 <
155 <    virtual std::string getParamType() { return ParameterTraits<ParamType>::getParamType();}
156 <   private:
157 <     template<class T> bool internalSetData(T data) {
158 <        ParamType tmp;
159 <        bool result = ValueType::convert(data, tmp);
160 <        if (result) {
161 <            empty_ = false;
162 <            data_ = tmp;
163 <        }
164 <        return result;
165 <     }
166 <    
167 <   private:
168 <     ParamType data_;
169 <      
170 < };
171 <
172 < #define DeclareParameter(NAME, TYPE)         \
173 <    private:                                                   \
174 <      Parameter<TYPE> NAME;                                     \
175 <    public:                                                      \
176 <      bool have##NAME() { return !NAME.empty();}  \
177 <      TYPE get##NAME() { return NAME.getData();}
178 <
179 <
180 < class Globals {
57 > namespace oopse {
58 > class Globals : public DataHolder {
59    public:
60      Globals();
61 +    virtual ~Globals();
62      
63    DeclareParameter(ForceField, std::string);
64 <  DeclareParameter(NComponents, int);  
186 <  DeclareParameter(TargetTemp, double);
64 >  DeclareParameter(TargetTemp, RealType);
65    DeclareParameter(Ensemble, std::string);
66 <  DeclareParameter(Dt, double);
67 <  DeclareParameter(RunTime, double);
68 <  DeclareParameter(InitialConfig, std::string);
66 >  DeclareParameter(Dt, RealType);
67 >  DeclareParameter(RunTime, RealType);
68 >  //DeclareParameter(InitialConfig, std::string);
69    DeclareParameter(FinalConfig, std::string);
70 <  DeclareParameter(NMol, int);
71 <  DeclareParameter(Density, double);
72 <  DeclareParameter(Box, double);
73 <  DeclareParameter(BoxX, double);
74 <  DeclareParameter(BoxY, double);
75 <  DeclareParameter(BoxZ, double);
198 <  DeclareParameter(SampleTime, double);
199 <  DeclareParameter(ResetTime, double);
200 <  DeclareParameter(StatusTime, double);
201 <  DeclareParameter(CutoffRadius, double);
202 <  DeclareParameter(SwitchingRadius, double);
203 <  DeclareParameter(Dielectric, double);
70 >  DeclareParameter(SampleTime, RealType);
71 >  DeclareParameter(ResetTime, RealType);
72 >  DeclareParameter(StatusTime, RealType);
73 >  DeclareParameter(CutoffRadius, RealType);
74 >  DeclareParameter(SwitchingRadius, RealType);
75 >  DeclareParameter(Dielectric, RealType);
76    DeclareParameter(TempSet, bool);
77 <  DeclareParameter(ThermalTime, double);
206 <  DeclareParameter(MixingRule, std::string);
77 >  DeclareParameter(ThermalTime, RealType);
78    DeclareParameter(UsePeriodicBoundaryConditions, bool);
79 <  DeclareParameter(TargetPressure, double);
80 <  DeclareParameter(TauThermostat, double);
81 <  DeclareParameter(TauBarostat, double);
82 <  DeclareParameter(ZconsTime, double);
83 <  DeclareParameter(NZconstraints, int);
213 <  DeclareParameter(ZconsTol, double);
79 >  DeclareParameter(TargetPressure, RealType);
80 >  DeclareParameter(TauThermostat, RealType);
81 >  DeclareParameter(TauBarostat, RealType);
82 >  DeclareParameter(ZconsTime, RealType);
83 >  DeclareParameter(ZconsTol, RealType);
84    DeclareParameter(ZconsForcePolicy, std::string);
85    DeclareParameter(Seed, int);
86    DeclareParameter(UseInitalTime, bool);
87    DeclareParameter(UseIntialExtendedSystemState, bool);
88 <  DeclareParameter(OrthoBoxTolerance, double);
88 >  DeclareParameter(OrthoBoxTolerance, RealType);
89    DeclareParameter(Minimizer, std::string);
90 <  DeclareParameter(MinimizerMaxIter, double);
90 >  DeclareParameter(MinimizerMaxIter, RealType);
91    DeclareParameter(MinimizerWriteFrq, int);
92 <  DeclareParameter(MinimizerStepSize, double);
93 <  DeclareParameter(MinimizerFTol, double);
94 <  DeclareParameter(MinimizerGTol, double);
95 <  DeclareParameter(MinimizerLSTol, double);
92 >  DeclareParameter(MinimizerStepSize, RealType);
93 >  DeclareParameter(MinimizerFTol, RealType);
94 >  DeclareParameter(MinimizerGTol, RealType);
95 >  DeclareParameter(MinimizerLSTol, RealType);
96    DeclareParameter(MinimizerLSMaxIter, int);
97 <  DeclareParameter(ZconsGap, double);
98 <  DeclareParameter(ZconsFixtime, double);
97 >  DeclareParameter(ZconsGap, RealType);
98 >  DeclareParameter(ZconsFixtime, RealType);
99    DeclareParameter(ZconsUsingSMD, bool);
100    DeclareParameter(UseSolidThermInt, bool);
101    DeclareParameter(UseLiquidThermInt, bool);
102 <  DeclareParameter(ThermodynamicIntegrationLambda, double);
103 <  DeclareParameter(ThermodynamicIntegrationK, double);
102 >  DeclareParameter(ThermodynamicIntegrationLambda, RealType);
103 >  DeclareParameter(ThermodynamicIntegrationK, RealType);
104    DeclareParameter(ForceFieldVariant, std::string);
105    DeclareParameter(ForceFieldFileName, std::string);
106 <  DeclareParameter(ThermIntDistSpringConst, double);
107 <  DeclareParameter(ThermIntThetaSpringConst, double);
108 <  DeclareParameter(ThermIntOmegaSpringConst, double);
109 <  DeclareParameter(SurfaceTension, double);
106 >  DeclareParameter(ThermIntDistSpringConst, RealType);
107 >  DeclareParameter(ThermIntThetaSpringConst, RealType);
108 >  DeclareParameter(ThermIntOmegaSpringConst, RealType);
109 >  DeclareParameter(SurfaceTension, RealType);
110    DeclareParameter(PrintPressureTensor, bool);
111    DeclareParameter(ElectrostaticSummationMethod, std::string);
112    DeclareParameter(ElectrostaticScreeningMethod, std::string);
113 <  DeclareParameter(DampingAlpha, double);
113 >  DeclareParameter(DampingAlpha, RealType);
114    DeclareParameter(CutoffPolicy, std::string);
115    DeclareParameter(SwitchingFunctionType, std::string);
116    DeclareParameter(CompressDumpFile, bool);
117    DeclareParameter(OutputForceVector, bool);
118 <  DeclareParameter(SkinThickness, double);
118 >  DeclareParameter(SkinThickness, RealType);
119    DeclareParameter(StatFileFormat, std::string);    
120 +  DeclareParameter(HydroPropFile, std::string);
121 +  DeclareParameter(Viscosity, RealType);
122 +  DeclareParameter(BeadSize, RealType);  
123 +  DeclareParameter(UseSphericalBoundaryConditions, bool);
124 +  DeclareParameter(FrozenBufferRadius, RealType);
125 +  DeclareParameter(LangevinBufferRadius, RealType);
126 +  DeclareParameter(AccumulateBoxDipole, bool);
127 +  
128 +  public:
129 +    bool addComponent(Component* comp);
130 +    bool addZConsStamp(ZConsStamp* zcons);
131 +    bool addMoleculeStamp(MoleculeStamp* molStamp);
132 +    int getNComponents() {return components_.size();}
133 +    std::vector<Component*> getComponents() {return components_;}
134 +    Component* getComponentAt(int index) {return components_.at(index);}    
135  
136 +    int getNZconsStamps() {return zconstraints_.size();}
137 +    std::vector<ZConsStamp*> getZconsStamps() {return zconstraints_;}
138 +    ZConsStamp* getZconsStampAt(int index) {return zconstraints_.at(index);}    
139 +
140 +    virtual void validate();
141    private:
252 –    typedef std::map<std::string, ParameterBase*> ParamMap;
253 –    ParamMap parameters_;
142      
143 <    Component* current_component;
144 <    Component** components; // the array of components
143 >    std::vector<Component*> components_;
144 >    std::vector<ZConsStamp*> zconstraints_;    
145 >    std::map<std::string, MoleculeStamp*> moleculeStamps_;
146  
258 –    ZconStamp* current_zConstraint;
259 –    ZconStamp** zConstraints; // the array of zConstraints
260 –
261 –    char* checkMe();
262 –
263 –  public:
264 –    int newComponent( event* the_event );
265 –    int componentAssign( event* the_event );
266 –    int componentEnd( event* the_event );
267 –
268 –    int newZconstraint( event* the_event );
269 –    int zConstraintAssign( event* the_event );
270 –    int zConstraintEnd( event* the_event );
271 –  
272 –    int globalAssign( event* the_event );
273 –    int globalEnd( event* the_event );    
274 –
275 –    ZconStamp** getZconStamp() {return zConstraints;}
276 –    Component** getComponents() {return components;}
147   };
148 + }
149   #endif
150  

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