| 35 |
|
* |
| 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). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
– |
* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
| 41 |
– |
* ParameterManager.hpp |
| 40 |
|
* |
| 43 |
– |
* Created by Charles F. Vardeman II on 11/16/05. |
| 44 |
– |
* @author Charles F. Vardeman II |
| 45 |
– |
* @version $Id$ |
| 46 |
– |
* |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#ifndef UTILS_PARAMETERMANAGER_HPP |
| 153 |
|
static std::string getParamType() { return "std::pair<int, int>";} |
| 154 |
|
}; |
| 155 |
|
|
| 156 |
< |
//OpenMD's internal Vector3d |
| 156 |
> |
|
| 157 |
|
template<> |
| 158 |
< |
struct ParameterTraits<OpenMD::Vector3d >{ |
| 159 |
< |
typedef OpenMD::Vector3d RepType; |
| 158 |
> |
struct ParameterTraits<std::vector<RealType> >{ |
| 159 |
> |
typedef std::vector<RealType> RepType; |
| 160 |
|
template<typename T> static bool convert(T, RepType&){return false;} |
| 161 |
|
template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;} |
| 162 |
|
static bool convert(RepType v, RepType& r) {r=v; return true;} |
| 163 |
|
static bool convert(std::string v, RepType& r) { |
| 164 |
|
std::cerr << "calling tokenizer\n"; |
| 165 |
|
OpenMD::StringTokenizer tokenizer(v," ();,\t\n\r"); |
| 166 |
< |
if (tokenizer.countTokens() == 3) { |
| 167 |
< |
RealType v1 = tokenizer.nextTokenAsDouble(); |
| 168 |
< |
RealType v2 = tokenizer.nextTokenAsDouble(); |
| 169 |
< |
RealType v3 = tokenizer.nextTokenAsDouble(); |
| 170 |
< |
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(); |
| 166 |
> |
unsigned int size = tokenizer.countTokens(); |
| 167 |
> |
r = std::vector<RealType>( size, 0.0 ); |
| 168 |
> |
for (unsigned int i = 0; i < size; i++) { |
| 169 |
> |
RealType v = tokenizer.nextTokenAsDouble(); |
| 170 |
> |
r[i] = v; |
| 171 |
|
} |
| 172 |
< |
return false; |
| 172 |
> |
return true; |
| 173 |
|
} |
| 174 |
< |
static std::string getParamType() { return "OpenMD::Vector3d";} |
| 174 |
> |
static std::string getParamType() {return "std::vector<RealType>"; } |
| 175 |
|
}; |
| 176 |
|
|
| 177 |
|
|
| 191 |
|
virtual bool setData(unsigned long int) = 0; |
| 192 |
|
virtual bool setData(RealType) = 0; |
| 193 |
|
virtual bool setData(std::pair<int, int>) = 0; |
| 194 |
< |
virtual bool setData(OpenMD::Vector3d) = 0; |
| 194 |
> |
virtual bool setData(std::vector<RealType>) = 0; |
| 195 |
|
virtual std::string getParamType() = 0; |
| 196 |
|
protected: |
| 197 |
|
std::string keyword_; |
| 210 |
|
virtual bool setData(std::string sval) { |
| 211 |
|
return internalSetData<std::string>(sval); |
| 212 |
|
} |
| 227 |
– |
|
| 213 |
|
virtual bool setData(int ival) { |
| 214 |
|
return internalSetData<int>(ival); |
| 215 |
|
} |
| 231 |
– |
|
| 216 |
|
virtual bool setData(unsigned long int lival) { |
| 217 |
|
return internalSetData<unsigned long int>(lival); |
| 218 |
|
} |
| 235 |
– |
|
| 219 |
|
virtual bool setData(RealType dval) { |
| 220 |
|
return internalSetData<RealType>(dval); |
| 221 |
|
} |
| 239 |
– |
|
| 222 |
|
virtual bool setData(std::pair<int, int> pval) { |
| 223 |
|
return internalSetData<std::pair<int, int> >(pval); |
| 224 |
|
} |
| 225 |
< |
virtual bool setData(OpenMD::Vector3d pval) { |
| 226 |
< |
return internalSetData<OpenMD::Vector3d >(pval); |
| 225 |
> |
virtual bool setData(std::vector<RealType> pval) { |
| 226 |
> |
return internalSetData<std::vector<RealType> >(pval); |
| 227 |
|
} |
| 228 |
|
|
| 229 |
|
virtual std::string getParamType() { return ParameterTraits<ParamType>::getParamType();} |
