| 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). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* |
| 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 $ |
| 46 |
– |
* |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#ifndef UTILS_PARAMETERMANAGER_HPP |
| 44 |
|
#define UTILS_PARAMETERMANAGER_HPP |
| 45 |
|
|
| 46 |
|
#include <iostream> |
| 47 |
+ |
#include <cstdio> |
| 48 |
|
|
| 49 |
|
#include <stdlib.h> |
| 50 |
|
#include <vector> |
| 143 |
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} else { |
| 144 |
|
sprintf(painCave.errMsg, |
| 145 |
|
"ParameterManager Error: " |
| 146 |
< |
"Not enough tokens to make pair!\n"); |
| 146 |
> |
"Incorrect number of tokens to make a pair!\n"); |
| 147 |
|
painCave.severity = OPENMD_ERROR; |
| 148 |
|
painCave.isFatal = 1; |
| 149 |
|
simError(); |
| 151 |
|
return false; |
| 152 |
|
} |
| 153 |
|
static std::string getParamType() { return "std::pair<int, int>";} |
| 154 |
+ |
}; |
| 155 |
+ |
|
| 156 |
+ |
|
| 157 |
+ |
template<> |
| 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 |
+ |
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 true; |
| 173 |
+ |
} |
| 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(std::vector<RealType>) = 0; |
| 195 |
|
virtual std::string getParamType() = 0; |
| 196 |
|
protected: |
| 197 |
|
std::string keyword_; |
| 204 |
|
class Parameter : public ParameterBase{ |
| 205 |
|
public: |
| 206 |
|
typedef ParameterTraits<ParamType> ValueType; |
| 207 |
< |
void setDefaultValue(const ParamType& value) {data_ = value; defaultValue_ = true;} |
| 207 |
> |
void setDefaultValue(const ParamType& value) {data_ = value; defaultValue_ = true; empty_ = false;} |
| 208 |
|
ParamType getData() { return data_;} |
| 209 |
|
|
| 210 |
|
virtual bool setData(std::string sval) { |
| 211 |
|
return internalSetData<std::string>(sval); |
| 212 |
|
} |
| 196 |
– |
|
| 213 |
|
virtual bool setData(int ival) { |
| 214 |
|
return internalSetData<int>(ival); |
| 215 |
|
} |
| 200 |
– |
|
| 216 |
|
virtual bool setData(unsigned long int lival) { |
| 217 |
|
return internalSetData<unsigned long int>(lival); |
| 218 |
|
} |
| 204 |
– |
|
| 219 |
|
virtual bool setData(RealType dval) { |
| 220 |
|
return internalSetData<RealType>(dval); |
| 221 |
|
} |
| 208 |
– |
|
| 222 |
|
virtual bool setData(std::pair<int, int> pval) { |
| 223 |
|
return internalSetData<std::pair<int, int> >(pval); |
| 224 |
|
} |
| 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();} |
| 230 |
|
private: |
| 250 |
|
bool have##NAME() { return !NAME.empty();} \ |
| 251 |
|
TYPE get##NAME() { return NAME.getData();} |
| 252 |
|
|
| 253 |
+ |
#define DeclareAlterableParameter(NAME, TYPE) \ |
| 254 |
+ |
private: \ |
| 255 |
+ |
Parameter<TYPE> NAME; \ |
| 256 |
+ |
public: \ |
| 257 |
+ |
bool have##NAME() { return !NAME.empty();} \ |
| 258 |
+ |
TYPE get##NAME() { return NAME.getData();} \ |
| 259 |
+ |
bool set##NAME(TYPE s) { return NAME.setData(s);} \ |
| 260 |
|
|
| 261 |
|
|
| 262 |
+ |
|
| 263 |
|
#define DefineParameter(NAME,KEYWORD) \ |
| 264 |
|
NAME.setKeyword(KEYWORD); \ |
| 265 |
|
parameters_.insert(std::map<std::string, ParameterBase*>::value_type(std::string(KEYWORD), static_cast<ParameterBase*>(&NAME))); |
