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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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* |
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< |
* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
| 12 |
< |
* the article in which the program was described (Matthew |
| 13 |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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< |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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< |
* 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 |
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* distribution. |
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* University of Notre Dame has been advised of the possibility of |
| 30 |
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* such damages. |
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* |
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* |
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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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
| 41 |
|
* 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 1.5 2008-10-22 20:01:49 gezelter 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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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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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(std::string v, RepType& r) { |
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oopse::StringTokenizer tokenizer(v," ;,\t\n\r"); |
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> |
OpenMD::StringTokenizer tokenizer(v," ;,\t\n\r"); |
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if (tokenizer.countTokens() == 2) { |
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int atom1 = tokenizer.nextTokenAsInt(); |
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int atom2 = tokenizer.nextTokenAsInt(); |
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sprintf(painCave.errMsg, |
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"ParameterManager Error: " |
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"Not enough tokens to make pair!\n"); |
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painCave.severity = OOPSE_ERROR; |
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> |
painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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static std::string getParamType() { return "std::pair<int, int>";} |
| 160 |
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}; |
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|
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+ |
//OpenMD's internal Vector3d |
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template<> |
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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;} |
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+ |
static bool convert(std::string v, RepType& r) { |
| 170 |
+ |
OpenMD::StringTokenizer tokenizer(v," ();,\t\n\r"); |
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+ |
if (tokenizer.countTokens() == 3) { |
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+ |
RealType v1 = tokenizer.nextTokenAsDouble(); |
| 173 |
+ |
RealType v2 = tokenizer.nextTokenAsDouble(); |
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+ |
RealType v3 = tokenizer.nextTokenAsDouble(); |
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r = OpenMD::Vector3d(v1, v2, v3); |
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+ |
return true; |
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+ |
} else { |
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+ |
sprintf(painCave.errMsg, |
| 179 |
+ |
"ParameterManager Error: " |
| 180 |
+ |
"Incorrect number of tokens to make a Vector3!\n"); |
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+ |
painCave.severity = OPENMD_ERROR; |
| 182 |
+ |
painCave.isFatal = 1; |
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simError(); |
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+ |
} |
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+ |
return false; |
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+ |
} |
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+ |
static std::string getParamType() { return "OpenMD::Vector3d";} |
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+ |
}; |
| 189 |
|
|
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+ |
|
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class ParameterBase { |
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public: |
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ParameterBase() : keyword_(), optional_(false), defaultValue_(false), empty_(true) {} |
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virtual bool setData(unsigned long int) = 0; |
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virtual bool setData(RealType) = 0; |
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virtual bool setData(std::pair<int, int>) = 0; |
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+ |
virtual bool setData(OpenMD::Vector3d) = 0; |
| 208 |
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virtual std::string getParamType() = 0; |
| 209 |
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protected: |
| 210 |
|
std::string keyword_; |
| 239 |
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virtual bool setData(std::pair<int, int> pval) { |
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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 |
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private: |
| 267 |
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bool have##NAME() { return !NAME.empty();} \ |
| 268 |
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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 |
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|
| 278 |
|
|
| 279 |
+ |
|
| 280 |
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#define DefineParameter(NAME,KEYWORD) \ |
| 281 |
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NAME.setKeyword(KEYWORD); \ |
| 282 |
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parameters_.insert(std::map<std::string, ParameterBase*>::value_type(std::string(KEYWORD), static_cast<ParameterBase*>(&NAME))); |
| 290 |
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parameters_.insert(std::map<std::string, ParameterBase*>::value_type(std::string(KEYWORD), static_cast<ParameterBase*>(&NAME))); |
| 291 |
|
|
| 292 |
|
#define CheckParameter(NAME, CONSTRAINT) \ |
| 293 |
< |
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();} } |
| 293 |
> |
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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|
