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root/OpenMD/branches/development/src/utils/ParameterManager.hpp
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trunk/src/utils/ParameterManager.hpp (file contents), Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
branches/development/src/utils/ParameterManager.hpp (file contents), Revision 1780 by jmarr, Mon Aug 20 18:28:22 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
40 < *
39 > * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41   *  ParameterManager.hpp
42   *
43   *  Created by Charles F. Vardeman II on 11/16/05.
# Line 149 | Line 149 | struct ParameterTraits<std::pair<int, int> >{
149      } else {
150        sprintf(painCave.errMsg,
151                "ParameterManager Error: "
152 <              "Not enough tokens to make pair!\n");
152 >              "Incorrect number of tokens to make a pair!\n");
153        painCave.severity = OPENMD_ERROR;
154        painCave.isFatal = 1;
155        simError();    
# Line 159 | Line 159 | struct ParameterTraits<std::pair<int, int> >{
159    static std::string getParamType() { return "std::pair<int, int>";}    
160   };
161  
162 + //OpenMD's internal Vector3d
163 + template<>                    
164 + struct ParameterTraits<OpenMD::Vector3d >{
165 +  typedef OpenMD::Vector3d  RepType;
166 +  template<typename T> static bool    convert(T, RepType&){return false;}
167 +  template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;}
168 +  static bool convert(RepType v, RepType& r)            {r=v; return true;}
169 +  static bool convert(std::string v, RepType& r) {
170 +    std::cerr << "calling tokenizer\n";
171 +    OpenMD::StringTokenizer tokenizer(v," ();,\t\n\r");
172 +    if (tokenizer.countTokens() == 3) {
173 +      RealType v1 = tokenizer.nextTokenAsDouble();
174 +      RealType v2 = tokenizer.nextTokenAsDouble();
175 +      RealType v3 = tokenizer.nextTokenAsDouble();
176 +      r = OpenMD::Vector3d(v1, v2, v3);
177 +      return true;
178 +    } else {
179 +      sprintf(painCave.errMsg,
180 +              "ParameterManager Error: "
181 +              "Incorrect number of tokens to make a Vector3!\n");
182 +      painCave.severity = OPENMD_ERROR;
183 +      painCave.isFatal = 1;
184 +      simError();    
185 +    }
186 +    return false;
187 +  }
188 +  static std::string getParamType() { return "OpenMD::Vector3d";}    
189 + };
190  
191 +
192   class ParameterBase {
193   public:    
194    ParameterBase() : keyword_(), optional_(false), defaultValue_(false), empty_(true) {}
# Line 176 | Line 205 | class ParameterBase { (public)
205    virtual bool setData(unsigned long int) = 0;
206    virtual bool setData(RealType) = 0;
207    virtual bool setData(std::pair<int, int>) = 0;
208 +  virtual bool setData(OpenMD::Vector3d) = 0;
209    virtual std::string getParamType() = 0;
210   protected:
211    std::string keyword_;
# Line 188 | Line 218 | class Parameter : public ParameterBase{ (public)
218   class Parameter : public ParameterBase{
219   public:    
220    typedef ParameterTraits<ParamType> ValueType;
221 <  void setDefaultValue(const ParamType& value) {data_ = value; defaultValue_ = true;}
221 >  void setDefaultValue(const ParamType& value) {data_ = value; defaultValue_ = true; empty_ = false;}
222    ParamType getData() { return data_;}
223    
224    virtual bool setData(std::string sval) {
# Line 210 | Line 240 | class Parameter : public ParameterBase{ (public)
240    virtual bool setData(std::pair<int, int> pval) {
241      return internalSetData<std::pair<int, int> >(pval);
242    }
243 +  virtual bool setData(OpenMD::Vector3d pval) {
244 +    return internalSetData<OpenMD::Vector3d >(pval);
245 +  }
246    
247    virtual std::string getParamType() { return ParameterTraits<ParamType>::getParamType();}
248   private:
# Line 235 | Line 268 | TYPE get##NAME() { return NAME.getData();}
268   bool have##NAME() { return !NAME.empty();}  \
269   TYPE get##NAME() { return NAME.getData();}
270  
271 + #define DeclareAlterableParameter(NAME, TYPE)         \
272 + private:                                                   \
273 + Parameter<TYPE> NAME;                                     \
274 + public:                                                      \
275 + bool have##NAME() { return !NAME.empty();}  \
276 + TYPE get##NAME() { return NAME.getData();}  \
277 + bool set##NAME(TYPE s) { return NAME.setData(s);}  \
278  
279  
280 +
281   #define DefineParameter(NAME,KEYWORD)                              \
282   NAME.setKeyword(KEYWORD);                  \
283   parameters_.insert(std::map<std::string, ParameterBase*>::value_type(std::string(KEYWORD), static_cast<ParameterBase*>(&NAME)));

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