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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 726 by chrisfen, Fri Nov 11 15:22:11 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"
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;
57 > namespace oopse {
58 >  class Globals : public DataHolder {
59 >  public:
60 >    typedef std::pair<int, int> intPair;
61  
62 < //string
63 < 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 <    }
62 >    Globals();
63 >    virtual ~Globals();
64      
65 <     return result;
66 <  }
67 <  static std::string getParamType() { return "bool";}  
68 < };
69 <
70 < //int  
71 < template<>
72 < struct ParameterTraits<int>{
73 <    typedef int RepType;
74 <    template<typename T> static bool    convert(T, RepType&){return false;}
75 <    template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;}
76 <    static bool convert(RepType v, RepType& r)            { r=v; return true;}
77 <    static std::string getParamType() { return "int";}  
78 < };
79 <
80 < //double
81 < template<>                    
82 < struct ParameterTraits<double>{
83 <    typedef double RepType;
84 <    template<typename T> static bool    convert(T, RepType&){return false;}
85 <    template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;}
86 <    static bool convert(RepType v, RepType& r)            {r=v; return true;}
87 <    static bool convert(int v, RepType& r)                {r = static_cast<double>(v); return true;}
88 <    static std::string getParamType() { return "double";}    
89 < };
90 <
91 <
92 < class ParameterBase {
93 <  public:    
94 <    ParameterBase() : keyword_(), optional_(false), defaultValue_(false), empty_(true) {}
95 <    virtual ~ParameterBase() {}
96 <    bool isOptional() {return optional_;}
97 <    void setOptional(bool optional) {optional_ = optional;}
98 <    bool hasDefaultValue() {return defaultValue_;}
99 <    virtual bool isValid() { return true;}
100 <    const std::string& getKeyword() {return keyword_;}
101 <    void setKeyword(const std::string& keyword) { keyword_ = keyword;}
102 <    bool empty() {return empty_;}
103 <    virtual bool setData(std::string) = 0;
104 <    virtual bool setData(int) = 0;
105 <    virtual bool setData(double) = 0;
106 <    virtual std::string getParamType() = 0;
107 <  protected:
108 <    std::string keyword_;
109 <    bool optional_;
110 <    bool defaultValue_;
111 <    bool empty_;
112 < };
113 <
114 < template<class ParamType>
115 < class Parameter : public ParameterBase{
116 <   public:    
117 <    typedef ParameterTraits<ParamType> ValueType;
118 <     void setDefaultValue(const ParamType& value) {data_ = value; defaultValue_ = true;}
119 <     ParamType getData() { return data_;}
120 <
121 <    virtual bool setData(std::string sval) {
122 <        return internalSetData<std::string>(sval);
123 <    }
124 <    virtual bool setData(int ival) {
125 <        return internalSetData<int>(ival);
126 <    }
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      
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 {
144    public:
145 <    Globals();
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 <  DeclareParameter(ForceField, std::string);
153 <  DeclareParameter(NComponents, int);  
154 <  DeclareParameter(TargetTemp, double);
155 <  DeclareParameter(Ensemble, std::string);
156 <  DeclareParameter(Dt, double);
189 <  DeclareParameter(RunTime, double);
190 <  DeclareParameter(InitialConfig, std::string);
191 <  DeclareParameter(FinalConfig, std::string);
192 <  DeclareParameter(NMol, int);
193 <  DeclareParameter(Density, double);
194 <  DeclareParameter(Box, double);
195 <  DeclareParameter(BoxX, double);
196 <  DeclareParameter(BoxY, double);
197 <  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);
204 <  DeclareParameter(TempSet, bool);
205 <  DeclareParameter(ThermalTime, double);
206 <  DeclareParameter(MixingRule, std::string);
207 <  DeclareParameter(UsePeriodicBoundaryConditions, bool);
208 <  DeclareParameter(TargetPressure, double);
209 <  DeclareParameter(TauThermostat, double);
210 <  DeclareParameter(TauBarostat, double);
211 <  DeclareParameter(ZconsTime, double);
212 <  DeclareParameter(NZconstraints, int);
213 <  DeclareParameter(ZconsTol, double);
214 <  DeclareParameter(ZconsForcePolicy, std::string);
215 <  DeclareParameter(Seed, int);
216 <  DeclareParameter(UseInitalTime, bool);
217 <  DeclareParameter(UseIntialExtendedSystemState, bool);
218 <  DeclareParameter(OrthoBoxTolerance, double);
219 <  DeclareParameter(Minimizer, std::string);
220 <  DeclareParameter(MinimizerMaxIter, double);
221 <  DeclareParameter(MinimizerWriteFrq, int);
222 <  DeclareParameter(MinimizerStepSize, double);
223 <  DeclareParameter(MinimizerFTol, double);
224 <  DeclareParameter(MinimizerGTol, double);
225 <  DeclareParameter(MinimizerLSTol, double);
226 <  DeclareParameter(MinimizerLSMaxIter, int);
227 <  DeclareParameter(ZconsGap, double);
228 <  DeclareParameter(ZconsFixtime, double);
229 <  DeclareParameter(ZconsUsingSMD, bool);
230 <  DeclareParameter(UseSolidThermInt, bool);
231 <  DeclareParameter(UseLiquidThermInt, bool);
232 <  DeclareParameter(ThermodynamicIntegrationLambda, double);
233 <  DeclareParameter(ThermodynamicIntegrationK, double);
234 <  DeclareParameter(ForceFieldVariant, std::string);
235 <  DeclareParameter(ForceFieldFileName, std::string);
236 <  DeclareParameter(ThermIntDistSpringConst, double);
237 <  DeclareParameter(ThermIntThetaSpringConst, double);
238 <  DeclareParameter(ThermIntOmegaSpringConst, double);
239 <  DeclareParameter(SurfaceTension, double);
240 <  DeclareParameter(PrintPressureTensor, bool);
241 <  DeclareParameter(ElectrostaticSummationMethod, std::string);
242 <  DeclareParameter(ElectrostaticScreeningMethod, std::string);
243 <  DeclareParameter(DampingAlpha, double);
244 <  DeclareParameter(CutoffPolicy, std::string);
245 <  DeclareParameter(SwitchingFunctionType, std::string);
246 <  DeclareParameter(CompressDumpFile, bool);
247 <  DeclareParameter(OutputForceVector, bool);
248 <  DeclareParameter(SkinThickness, double);
249 <  DeclareParameter(StatFileFormat, std::string);    
250 <
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:
252 –    typedef std::map<std::string, ParameterBase*> ParamMap;
253 –    ParamMap parameters_;
158      
159 <    Component* current_component;
160 <    Component** components; // the array of components
161 <
162 <    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;}
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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