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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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|
* |
| 9 |
< |
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
< |
* publication of scientific results based in part on use of the |
| 11 |
< |
* program. An acceptable form of acknowledgement is citation of |
| 12 |
< |
* the article in which the program was described (Matthew |
| 13 |
< |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
< |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
< |
* Parallel Simulation Engine for Molecular Dynamics," |
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< |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
< |
* |
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< |
* 2. Redistributions of source code must retain the above copyright |
| 9 |
> |
* 1. Redistributions of source code must retain the above copyright |
| 10 |
|
* notice, this list of conditions and the following disclaimer. |
| 11 |
|
* |
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< |
* 3. Redistributions in binary form must reproduce the above copyright |
| 12 |
> |
* 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
|
* notice, this list of conditions and the following disclaimer in the |
| 14 |
|
* documentation and/or other materials provided with the |
| 15 |
|
* distribution. |
| 29 |
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* University of Notre Dame has been advised of the possibility of |
| 30 |
|
* such damages. |
| 31 |
|
* |
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+ |
* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
+ |
* research, please cite the appropriate papers when you publish your |
| 34 |
+ |
* work. Good starting points are: |
| 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). |
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|
* |
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|
* ParameterManager.hpp |
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– |
* OOPSE-2.0 |
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* |
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* Created by Charles F. Vardeman II on 11/16/05. |
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* @author Charles F. Vardeman II |
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< |
* @version $Id: ParameterManager.hpp,v 1.3 2006-05-17 21:51:42 tim Exp $ |
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> |
* @version $Id$ |
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* |
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*/ |
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|
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#define UTILS_PARAMETERMANAGER_HPP |
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|
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#include <iostream> |
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#include <cstdio> |
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|
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#include <stdlib.h> |
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#include <vector> |
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#include "config.h" |
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|
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|
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+ |
#include "utils/simError.h" |
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#include "utils/StringTokenizer.hpp" |
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#include "utils/CaseConversion.hpp" |
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|
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|
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– |
|
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template<typename T> |
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struct ParameterTraits; |
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|
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template<typename T> static bool convert(T, RepType&){return false;} |
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template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;} |
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static bool convert(std::string v, RepType& r) { |
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< |
oopse::toLower(v); |
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> |
OpenMD::toLower(v); |
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bool result = false; |
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if (v == "true") { |
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r = true; |
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static std::string getParamType() { return "int";} |
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}; |
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|
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+ |
//int |
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template<> |
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struct ParameterTraits<unsigned long int>{ |
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typedef unsigned long int RepType; |
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+ |
template<typename T> static bool convert(T, RepType&){return false;} |
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+ |
template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;} |
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+ |
static bool convert(RepType v, RepType& r) { r=v; return true;} |
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+ |
static bool convert(int v, RepType& r) {r = static_cast<unsigned long int>(v); return true;} |
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+ |
static std::string getParamType() { return "unsigned long int";} |
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}; |
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+ |
|
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//RealType |
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template<> |
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struct ParameterTraits<RealType>{ |
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template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;} |
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static bool convert(RepType v, RepType& r) {r=v; return true;} |
| 130 |
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static bool convert(int v, RepType& r) {r = static_cast<RealType>(v); return true;} |
| 131 |
+ |
static bool convert(unsigned long int v, RepType& r) {r = static_cast<RealType>(v); return true;} |
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static std::string getParamType() { return "RealType";} |
| 133 |
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}; |
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|
| 135 |
+ |
//Pair of ints |
| 136 |
+ |
template<> |
| 137 |
+ |
struct ParameterTraits<std::pair<int, int> >{ |
| 138 |
+ |
typedef std::pair<int, int> RepType; |
| 139 |
+ |
template<typename T> static bool convert(T, RepType&){return false;} |
| 140 |
+ |
template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;} |
| 141 |
+ |
static bool convert(RepType v, RepType& r) {r=v; return true;} |
| 142 |
+ |
static bool convert(std::string v, RepType& r) { |
| 143 |
+ |
OpenMD::StringTokenizer tokenizer(v," ;,\t\n\r"); |
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+ |
if (tokenizer.countTokens() == 2) { |
| 145 |
+ |
int atom1 = tokenizer.nextTokenAsInt(); |
| 146 |
+ |
int atom2 = tokenizer.nextTokenAsInt(); |
| 147 |
+ |
r = std::make_pair(atom1, atom2); |
| 148 |
+ |
return true; |
| 149 |
+ |
} else { |
| 150 |
+ |
sprintf(painCave.errMsg, |
| 151 |
+ |
"ParameterManager Error: " |
| 152 |
+ |
"Not enough tokens to make pair!\n"); |
| 153 |
+ |
painCave.severity = OPENMD_ERROR; |
| 154 |
+ |
painCave.isFatal = 1; |
| 155 |
+ |
simError(); |
| 156 |
+ |
} |
| 157 |
+ |
return false; |
| 158 |
+ |
} |
| 159 |
+ |
static std::string getParamType() { return "std::pair<int, int>";} |
| 160 |
+ |
}; |
| 161 |
|
|
| 162 |
+ |
|
| 163 |
|
class ParameterBase { |
| 164 |
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public: |
| 165 |
|
ParameterBase() : keyword_(), optional_(false), defaultValue_(false), empty_(true) {} |
| 173 |
|
bool empty() {return empty_;} |
| 174 |
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virtual bool setData(std::string) = 0; |
| 175 |
|
virtual bool setData(int) = 0; |
| 176 |
+ |
virtual bool setData(unsigned long int) = 0; |
| 177 |
|
virtual bool setData(RealType) = 0; |
| 178 |
+ |
virtual bool setData(std::pair<int, int>) = 0; |
| 179 |
|
virtual std::string getParamType() = 0; |
| 180 |
|
protected: |
| 181 |
< |
std::string keyword_; |
| 181 |
> |
std::string keyword_; |
| 182 |
|
bool optional_; |
| 183 |
|
bool defaultValue_; |
| 184 |
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bool empty_; |
| 194 |
|
virtual bool setData(std::string sval) { |
| 195 |
|
return internalSetData<std::string>(sval); |
| 196 |
|
} |
| 197 |
+ |
|
| 198 |
|
virtual bool setData(int ival) { |
| 199 |
|
return internalSetData<int>(ival); |
| 200 |
|
} |
| 201 |
+ |
|
| 202 |
+ |
virtual bool setData(unsigned long int lival) { |
| 203 |
+ |
return internalSetData<unsigned long int>(lival); |
| 204 |
+ |
} |
| 205 |
|
|
| 206 |
|
virtual bool setData(RealType dval) { |
| 207 |
|
return internalSetData<RealType>(dval); |
| 208 |
|
} |
| 209 |
+ |
|
| 210 |
+ |
virtual bool setData(std::pair<int, int> pval) { |
| 211 |
+ |
return internalSetData<std::pair<int, int> >(pval); |
| 212 |
+ |
} |
| 213 |
|
|
| 214 |
|
virtual std::string getParamType() { return ParameterTraits<ParamType>::getParamType();} |
| 215 |
|
private: |
| 250 |
|
parameters_.insert(std::map<std::string, ParameterBase*>::value_type(std::string(KEYWORD), static_cast<ParameterBase*>(&NAME))); |
| 251 |
|
|
| 252 |
|
#define CheckParameter(NAME, CONSTRAINT) \ |
| 253 |
< |
if (!NAME.empty()) { if (!(CONSTRAINT)(NAME.getData())) { sprintf(painCave.errMsg,"Error in checking %s : should be %s\n",NAME.getKeyword().c_str(),(CONSTRAINT).getConstraintDescription().c_str()); painCave.isFatal = 1; painCave.severity = OOPSE_ERROR; simError();} } |
| 253 |
> |
if (!NAME.empty()) { if (!(CONSTRAINT)(NAME.getData())) { sprintf(painCave.errMsg,"Error in checking %s : should be %s\n",NAME.getKeyword().c_str(),(CONSTRAINT).getConstraintDescription().c_str()); painCave.isFatal = 1; painCave.severity = OPENMD_ERROR; simError();} } |
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|
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|
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|
