| 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. |
| 44 |
|
* @author Charles F. Vardeman II |
| 45 |
< |
* @version $Id: ParameterManager.hpp,v 1.6 2009-11-25 20:02:04 gezelter Exp $ |
| 45 |
> |
* @version $Id$ |
| 46 |
|
* |
| 47 |
|
*/ |
| 48 |
|
|
| 157 |
|
return false; |
| 158 |
|
} |
| 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 |
+ |
OpenMD::StringTokenizer tokenizer(v," ();,\t\n\r"); |
| 171 |
+ |
if (tokenizer.countTokens() == 3) { |
| 172 |
+ |
RealType v1 = tokenizer.nextTokenAsDouble(); |
| 173 |
+ |
RealType v2 = tokenizer.nextTokenAsDouble(); |
| 174 |
+ |
RealType v3 = tokenizer.nextTokenAsDouble(); |
| 175 |
+ |
r = OpenMD::Vector3d(v1, v2, v3); |
| 176 |
+ |
return true; |
| 177 |
+ |
} else { |
| 178 |
+ |
sprintf(painCave.errMsg, |
| 179 |
+ |
"ParameterManager Error: " |
| 180 |
+ |
"Incorrect number of tokens to make a Vector3!\n"); |
| 181 |
+ |
painCave.severity = OPENMD_ERROR; |
| 182 |
+ |
painCave.isFatal = 1; |
| 183 |
+ |
simError(); |
| 184 |
+ |
} |
| 185 |
+ |
return false; |
| 186 |
+ |
} |
| 187 |
+ |
static std::string getParamType() { return "OpenMD::Vector3d";} |
| 188 |
|
}; |
| 189 |
|
|
| 190 |
|
|
| 204 |
|
virtual bool setData(unsigned long int) = 0; |
| 205 |
|
virtual bool setData(RealType) = 0; |
| 206 |
|
virtual bool setData(std::pair<int, int>) = 0; |
| 207 |
+ |
virtual bool setData(OpenMD::Vector3d) = 0; |
| 208 |
|
virtual std::string getParamType() = 0; |
| 209 |
|
protected: |
| 210 |
|
std::string keyword_; |
| 239 |
|
virtual bool setData(std::pair<int, int> pval) { |
| 240 |
|
return internalSetData<std::pair<int, int> >(pval); |
| 241 |
|
} |
| 242 |
+ |
virtual bool setData(OpenMD::Vector3d pval) { |
| 243 |
+ |
return internalSetData<OpenMD::Vector3d >(pval); |
| 244 |
+ |
} |
| 245 |
|
|
| 246 |
|
virtual std::string getParamType() { return ParameterTraits<ParamType>::getParamType();} |
| 247 |
|
private: |
| 267 |
|
bool have##NAME() { return !NAME.empty();} \ |
| 268 |
|
TYPE get##NAME() { return NAME.getData();} |
| 269 |
|
|
| 270 |
+ |
#define DeclareAlterableParameter(NAME, TYPE) \ |
| 271 |
+ |
private: \ |
| 272 |
+ |
Parameter<TYPE> NAME; \ |
| 273 |
+ |
public: \ |
| 274 |
+ |
bool have##NAME() { return !NAME.empty();} \ |
| 275 |
+ |
TYPE get##NAME() { return NAME.getData();} \ |
| 276 |
+ |
bool set##NAME(TYPE s) { return NAME.setData(s);} \ |
| 277 |
|
|
| 278 |
|
|
| 279 |
+ |
|
| 280 |
|
#define DefineParameter(NAME,KEYWORD) \ |
| 281 |
|
NAME.setKeyword(KEYWORD); \ |
| 282 |
|
parameters_.insert(std::map<std::string, ParameterBase*>::value_type(std::string(KEYWORD), static_cast<ParameterBase*>(&NAME))); |
