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root/OpenMD/trunk/src/io/Globals.hpp
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Comparing trunk/src/io/Globals.hpp (file contents):
Revision 665 by tim, Thu Oct 13 22:26:47 2005 UTC vs.
Revision 770 by tim, Fri Dec 2 15:38:03 2005 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 < };
70 < //bool
71 < template<>                    
72 < struct ParameterTraits<bool>{
73 <  typedef bool 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(std::string v, RepType& r) {
77 <    oopse::toLower(v);
78 <    bool result = false;
79 <    if (v == "true") {
80 <        r = true;
81 <        result = true;
82 <    } else if (v == "false") {
83 <        r = false;
84 <        result = true;
85 <    }
86 <    
87 <     return result;
88 <  }
89 < };
90 <
91 < //int  
92 < template<>
93 < struct ParameterTraits<int>{
94 <    typedef int RepType;
95 <    template<typename T> static bool    convert(T, RepType&){return false;}
96 <    template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;}
97 <    static bool convert(RepType v, RepType& r)            { r=v; return true;}
98 < };
99 <
100 < //double
101 < template<>                    
102 < struct ParameterTraits<double>{
103 <    typedef double RepType;
104 <    template<typename T> static bool    convert(T, RepType&){return false;}
105 <    template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;}
106 <    static bool convert(RepType v, RepType& r)            {r=v; return true;}
107 <    static bool convert(int v, RepType& r)                {r = static_cast<double>(v); return true;}
108 < };
109 <
110 <
111 < class ParameterBase {
112 <  public:    
113 <    ParameterBase() : keyword_(), optional_(false), defaultValue_(false), empty_(true) {}
114 <    bool isOptional() {return optional_;}
115 <    void setOptional(bool optional) {optional_ = optional;}
116 <    bool hasDefaultValue() {return defaultValue_;}
117 <    virtual bool isValid() { return true;}
118 <    const std::string& getKeyword() {return keyword_;}
119 <    void setKeyword(const std::string& keyword) { keyword_ = keyword;}
120 <    bool empty() {return empty_;}
121 <    virtual bool setData(std::string) = 0;
122 <    virtual bool setData(int) = 0;
123 <    virtual bool setData(double) = 0;
124 <    
125 <  protected:
126 <    std::string keyword_;
127 <    bool optional_;
128 <    bool defaultValue_;
129 <    bool empty_;
130 < };
131 <
132 < template<class ParamType>
133 < class Parameter : public ParameterBase{
134 <   public:    
135 <    typedef ParameterTraits<ParamType> ValueType;
136 <     void setDefaultValue(const ParamType& value) {data_ = value; defaultValue_ = true;}
137 <     ParamType getData() { return data_;}
138 <
139 <    virtual bool setData(std::string sval) {
140 <        return internalSetData<std::string>(sval);
141 <    }
142 <    virtual bool setData(int ial) {
143 <        return internalSetData<int>(ial);
144 <    }
145 <    
146 <    virtual bool setData(double dval) {
147 <        return internalSetData<double>(dval);
148 <    }
149 <
150 <   private:
151 <     template<class T> bool internalSetData(T data) {
152 <        ParamType tmp;
153 <        bool result = ValueType::convert(data, tmp);
154 <        if (result) {
155 <            empty_ = false;
156 <            data_ = tmp;
157 <        }
158 <        return result;
159 <     }
160 <    
161 <   private:
162 <     ParamType data_;
163 <      
164 < };
165 <
166 < #define DeclareParameter(NAME, TYPE)         \
167 <    private:                                                   \
168 <      Parameter<TYPE> NAME;                                     \
169 <    public:                                                      \
170 <      bool have##NAME() { return !NAME.empty();}  \
171 <      TYPE get##NAME() { return NAME.getData();}
172 <
173 <
174 < class Globals {
57 > namespace oopse {
58 > class Globals : public DataHolder {
59    public:
60      Globals();
61 +    virtual ~Globals();
62      
63    DeclareParameter(ForceField, std::string);
179 –  DeclareParameter(NComponents, int);  
64    DeclareParameter(TargetTemp, double);
65    DeclareParameter(Ensemble, std::string);
66    DeclareParameter(Dt, double);
67    DeclareParameter(RunTime, double);
68    DeclareParameter(InitialConfig, std::string);
69    DeclareParameter(FinalConfig, std::string);
186 –  DeclareParameter(NMol, int);
187 –  DeclareParameter(Density, double);
188 –  DeclareParameter(Box, double);
189 –  DeclareParameter(BoxX, double);
190 –  DeclareParameter(BoxY, double);
191 –  DeclareParameter(BoxZ, double);
70    DeclareParameter(SampleTime, double);
71    DeclareParameter(ResetTime, double);
72    DeclareParameter(StatusTime, double);
# Line 203 | Line 81 | class Globals {
81    DeclareParameter(TauThermostat, double);
82    DeclareParameter(TauBarostat, double);
83    DeclareParameter(ZconsTime, double);
206 –  DeclareParameter(NZconstraints, int);
84    DeclareParameter(ZconsTol, double);
85    DeclareParameter(ZconsForcePolicy, std::string);
86    DeclareParameter(Seed, int);
# Line 233 | Line 110 | class Globals {
110    DeclareParameter(SurfaceTension, double);
111    DeclareParameter(PrintPressureTensor, bool);
112    DeclareParameter(ElectrostaticSummationMethod, std::string);
113 +  DeclareParameter(ElectrostaticScreeningMethod, std::string);
114    DeclareParameter(DampingAlpha, double);
115    DeclareParameter(CutoffPolicy, std::string);
116 +  DeclareParameter(SwitchingFunctionType, std::string);
117    DeclareParameter(CompressDumpFile, bool);
118 +  DeclareParameter(OutputForceVector, bool);
119    DeclareParameter(SkinThickness, double);
120    DeclareParameter(StatFileFormat, std::string);    
121  
242 –  private:
243 –    typedef std::map<std::string, ParameterBase*> ParamMap;
244 –    ParamMap parameters_;
245 –    
246 –    Component* current_component;
247 –    Component** components; // the array of components
248 –
249 –    ZconStamp* current_zConstraint;
250 –    ZconStamp** zConstraints; // the array of zConstraints
251 –
252 –    char* checkMe();
253 –
122    public:
123 <    int newComponent( event* the_event );
124 <    int componentAssign( event* the_event );
125 <    int componentEnd( event* the_event );
123 >    bool addComponent(Component* comp);
124 >    bool addZConsStamp(ZConsStamp* zcons);
125 >    bool addMoleculeStamp(MoleculeStamp* molStamp);
126 >    int getNComponents() {return components_.size();}
127 >    std::vector<Component*> getComponents() {return components_;}
128 >    Component* getComponentAt(int index) {return components_.at(index);}    
129  
130 <    int newZconstraint( event* the_event );
131 <    int zConstraintAssign( event* the_event );
132 <    int zConstraintEnd( event* the_event );
262 <  
263 <    int globalAssign( event* the_event );
264 <    int globalEnd( event* the_event );    
130 >    int getNZconsStamps() {return zconstraints_.size();}
131 >    std::vector<ZConsStamp*> getZconsStamps() {return zconstraints_;}
132 >    ZConsStamp* getZconsStampAt(int index) {return zconstraints_.at(index);}    
133  
134 <    ZconStamp** getZconStamp() {return zConstraints;}
135 <    Component** getComponents() {return components;}
134 >    virtual void validate();
135 >  private:
136 >    std::vector<Component*> components_;
137 >    std::vector<ZConsStamp*> zconstraints_;    
138 >    std::map<std::string, MoleculeStamp*> moleculeStamps_;
139 >
140   };
141 + }
142   #endif
143  

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