| 1 | < | #ifndef __GENERICDATA_H__ | 
| 2 | < | #define __GENERICDATA_H__ | 
| 1 | > | /* | 
| 2 | > | * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. | 
| 3 | > | * | 
| 4 | > | * The University of Notre Dame grants you ("Licensee") a | 
| 5 | > | * non-exclusive, royalty free, license to use, modify and | 
| 6 | > | * redistribute this software in source and binary code form, provided | 
| 7 | > | * that the following conditions are met: | 
| 8 | > | * | 
| 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," | 
| 16 | > | *    J. Comput. Chem. 26, pp. 252-271 (2005)) | 
| 17 | > | * | 
| 18 | > | * 2. Redistributions of source code must retain the above copyright | 
| 19 | > | *    notice, this list of conditions and the following disclaimer. | 
| 20 | > | * | 
| 21 | > | * 3. Redistributions in binary form must reproduce the above copyright | 
| 22 | > | *    notice, this list of conditions and the following disclaimer in the | 
| 23 | > | *    documentation and/or other materials provided with the | 
| 24 | > | *    distribution. | 
| 25 | > | * | 
| 26 | > | * This software is provided "AS IS," without a warranty of any | 
| 27 | > | * kind. All express or implied conditions, representations and | 
| 28 | > | * warranties, including any implied warranty of merchantability, | 
| 29 | > | * fitness for a particular purpose or non-infringement, are hereby | 
| 30 | > | * excluded.  The University of Notre Dame and its licensors shall not | 
| 31 | > | * be liable for any damages suffered by licensee as a result of | 
| 32 | > | * using, modifying or distributing the software or its | 
| 33 | > | * derivatives. In no event will the University of Notre Dame or its | 
| 34 | > | * licensors be liable for any lost revenue, profit or data, or for | 
| 35 | > | * direct, indirect, special, consequential, incidental or punitive | 
| 36 | > | * damages, however caused and regardless of the theory of liability, | 
| 37 | > | * arising out of the use of or inability to use software, even if the | 
| 38 | > | * University of Notre Dame has been advised of the possibility of | 
| 39 | > | * such damages. | 
| 40 | > | */ | 
| 41 | > |  | 
| 42 | > | /** | 
| 43 | > | * @file GenericData.hpp | 
| 44 | > | * @brief | 
| 45 | > | * @author tlin | 
| 46 | > | * @date 09/20/2004 | 
| 47 | > | * @time 9:30am | 
| 48 | > | * @version 1.0 | 
| 49 | > | */ | 
| 50 | > |  | 
| 51 | > | #ifndef UTIL_GENERICDATA_HPP | 
| 52 | > | #define UTIL_GENERICDATA_HPP | 
| 53 |  |  | 
| 54 | < | #include <algorithm> | 
| 54 | > | #include <list> | 
| 55 |  | #include <string> | 
| 56 |  | #include <vector> | 
| 57 | + | namespace oopse{ | 
| 58 |  |  | 
| 59 | < | #define ZCONSTIME_ID            "ZCONSTIME" | 
| 60 | < | #define ZCONSPARADATA_ID    "ZCONSPARA" | 
| 61 | < | #define ZCONSFILENAME_ID     "ZCONSFILENAME" | 
| 62 | < | #define ZCONSTOL_ID              "ZCONSTOL" | 
| 63 | < | #define ZCONSFORCEPOLICY_ID "ZCONSFORCEPOLICY" | 
| 64 | < | #define ZCONSGAP_ID "ZCONSGAP" | 
| 65 | < | #define ZCONSFIXTIME_ID "ZCONSFIXTIME" | 
| 15 | < | #define ZCONSUSINGSMD_ID "ZCONSUSINGSMD" | 
| 59 | > | /** | 
| 60 | > | * @ class GenericData GenericData.hpp "utils/GenericData.hpp" | 
| 61 | > | * @brief Base class for generic data which is associated with an id | 
| 62 | > | */ | 
| 63 | > | class GenericData{ | 
| 64 | > | public: | 
| 65 | > | GenericData() :  id_("UndefinedGenericData"){} | 
| 66 |  |  | 
| 67 | < | #define CHIVALUE_ID "CHIVALUE" | 
| 18 | < | #define INTEGRALOFCHIDT_ID "INTEGRALOFCHIDT" | 
| 19 | < | #define ETAVALUE_ID "ETAVALUE" | 
| 67 | > | GenericData(const std::string& id) {  setID(id);  } | 
| 68 |  |  | 
| 69 | < | using namespace std; | 
| 70 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 23 | < | //Declaration of GenericData | 
| 24 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 25 | < | class GenericData | 
| 26 | < | { | 
| 27 | < | public: | 
| 28 | < | GenericData(); | 
| 29 | < | GenericData(const GenericData& rhs)  {  id = rhs.getID(); } | 
| 30 | < | GenericData& operator =(const GenericData& rhs); | 
| 31 | < | virtual ~GenericData() {} | 
| 69 | > | /** virtual destructor */ | 
| 70 | > | virtual ~GenericData() {} | 
| 71 |  |  | 
| 33 | – | const string& getID() const {  return id; } | 
| 34 | – | void setID(const string& rhs)     {  id = rhs;  } | 
| 72 |  |  | 
| 73 | < | protected: | 
| 74 | < | string id; | 
| 75 | < | }; | 
| 73 | > | /** | 
| 74 | > | *  Returns the id of this generic data | 
| 75 | > | * | 
| 76 | > | * @return the id of this generic data | 
| 77 | > | * | 
| 78 | > | * @see #setID | 
| 79 | > | */ | 
| 80 | > | const std::string getID() const { return id_;  } | 
| 81 |  |  | 
| 82 | < | /** | 
| 83 | < | * Something we can improve it here is to use template | 
| 84 | < | */ | 
| 85 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 86 | < | //Declaration of IntData | 
| 87 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 88 | < | class IntData : public GenericData{ | 
| 82 | > | /** | 
| 83 | > | *  Sets the id of this generic data | 
| 84 | > | * | 
| 85 | > | * @param id the id to be set | 
| 86 | > | * | 
| 87 | > | * @see #getID | 
| 88 | > | */ | 
| 89 | > | void setID(const std::string& id) { id_ = id;  } | 
| 90 |  |  | 
| 91 | < | public: | 
| 91 | > |  | 
| 92 | > | private: | 
| 93 | > | GenericData(const GenericData&); | 
| 94 | > | GenericData& operator=(GenericData&); | 
| 95 | > | std::string id_; | 
| 96 |  |  | 
| 97 | < | double getData()         { return data; } | 
| 51 | < | void setData(int rhs) { data = rhs;  } | 
| 97 | > | }; | 
| 98 |  |  | 
| 99 | < | protected: | 
| 100 | < | int data; | 
| 101 | < | }; | 
| 99 | > | /** | 
| 100 | > | * @class SimpleTypeData | 
| 101 | > | * @brief SimpleTypeData class is a POD  repository class | 
| 102 | > | * @warning ElemDataType must be copy constructible, and copy assignable | 
| 103 | > | */ | 
| 104 | > | template<typename ElemDataType> class SimpleTypeData : public GenericData{ | 
| 105 |  |  | 
| 106 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 107 | < | //Declaration of DoubleData | 
| 108 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 109 | < | class DoubleData : public GenericData{ | 
| 106 | > | public: | 
| 107 | > | SimpleTypeData() :  GenericData(), data_(ElemDataType()) {} | 
| 108 | > | SimpleTypeData(const std::string& id) : GenericData(id), data_(ElemDataType()) {} | 
| 109 | > | SimpleTypeData(const std::string&id , const ElemDataType& data) : GenericData(id), data_(data) {} | 
| 110 | > | template<typename T> | 
| 111 | > | SimpleTypeData(const SimpleTypeData<T>& s) { | 
| 112 | > | data_ = s.getData(); | 
| 113 | > | } | 
| 114 |  |  | 
| 115 | < | public: | 
| 115 | > | SimpleTypeData<ElemDataType>& operator =(const SimpleTypeData<ElemDataType>& s) { | 
| 116 | > | if (this == &s) | 
| 117 | > | return *this; | 
| 118 | > |  | 
| 119 | > | data_ = s.getData(); | 
| 120 | > | return *this; | 
| 121 | > | } | 
| 122 | > |  | 
| 123 | > | template<typename T> | 
| 124 | > | SimpleTypeData<ElemDataType>& operator =(const SimpleTypeData<T>& s) { | 
| 125 | > | data_ = s.getData(); | 
| 126 | > | return *this; | 
| 127 | > | } | 
| 128 | > |  | 
| 129 | > | /** Returns POD data */ | 
| 130 | > | const ElemDataType& getData() const {return data_;} | 
| 131 | > | ElemDataType& getData()  {return data_;} | 
| 132 | > | /** | 
| 133 | > | * Sets POD data | 
| 134 | > | * @data POD data to be set | 
| 135 | > | */ | 
| 136 | > | void setData(const ElemDataType& data) { data_ = data;  } | 
| 137 |  |  | 
| 138 | < | double getData()         { return data; } | 
| 139 | < | void setData(double rhs) { data = rhs;  } | 
| 138 | > | private: | 
| 139 | > | ElemDataType data_; | 
| 140 | > | }; | 
| 141 |  |  | 
| 142 | < | protected: | 
| 143 | < | double data; | 
| 69 | < | }; | 
| 142 | > | /** BoolGenericData is a generic data type contains a bool variable */ | 
| 143 | > | typedef SimpleTypeData<bool> BoolGenericData; | 
| 144 |  |  | 
| 145 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 146 | < | //Declaration of StringData | 
| 73 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 74 | < | class StringData : public GenericData{ | 
| 145 | > | /** IntGenericData is a generic data type contains an integer variable */ | 
| 146 | > | typedef SimpleTypeData<int> IntGenericData; | 
| 147 |  |  | 
| 148 | < | public: | 
| 149 | < | const string& getData() const  {  return data; } | 
| 78 | < | void setData(const string& rhs) {  data = rhs;  } | 
| 79 | < | protected: | 
| 80 | < | string data; | 
| 81 | < | }; | 
| 148 | > | /** FloatGenericData is a generic data type contains a float variable */ | 
| 149 | > | typedef SimpleTypeData<float> FloatGenericData; | 
| 150 |  |  | 
| 151 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 152 | < | //Declaration of BoolData | 
| 153 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 154 | < | class BoolData : public GenericData{ | 
| 155 | < | public: | 
| 156 | < | bool getData() const  {  return data; } | 
| 157 | < | void setData(const bool rhs) {  data = rhs;  } | 
| 158 | < | protected: | 
| 159 | < | bool data; | 
| 151 | > | /** DoubleGenericData is a generic data type contains a double variable */ | 
| 152 | > | typedef SimpleTypeData<double> DoubleGenericData; | 
| 153 | > |  | 
| 154 | > | /** | 
| 155 | > | * @typedef StringGenericData | 
| 156 | > | * A generic data type contains a  std::string variable | 
| 157 | > | * | 
| 158 | > | * @code | 
| 159 | > | *   StringGenericData* s = new StringGenericData("MyStringGenericData"); | 
| 160 | > | *   PropertyMap propMap; | 
| 161 | > | *   GenericData* gdata; | 
| 162 | > | * | 
| 163 | > | *   s->setData("OOPSE"); | 
| 164 | > | *   propMap->addProperty(s); | 
| 165 | > | * | 
| 166 | > | *   gdata = propMap->getPropertyByName("MyStringGenericData"); | 
| 167 | > | *   if (gdata != NULL){ | 
| 168 | > | *     s = dynamic_cast<StringGenericData*>(gdata); | 
| 169 | > | *     if (s != NULL) | 
| 170 | > | *       std::cout << s->getData() << std::endl; | 
| 171 | > | *   } | 
| 172 | > | * | 
| 173 | > | * @endcode | 
| 174 | > | */ | 
| 175 | > | typedef SimpleTypeData<std::string> StringGenericData; | 
| 176 |  |  | 
| 177 | < | }; | 
| 177 | > | /** | 
| 178 | > | * @class STLContainerTypeData | 
| 179 | > | * @brief STL container type generic data which is associated with an id | 
| 180 | > | * | 
| 181 | > | * @template ContainerType | 
| 182 | > | * @template ElemDataType | 
| 183 | > | */ | 
| 184 | > | template <typename ElemDataType > | 
| 185 | > | class VectorTypeData : public GenericData, public std::vector<ElemDataType>{ | 
| 186 | > | public: | 
| 187 | > | typedef VectorTypeData<ElemDataType> SelfType; | 
| 188 |  |  | 
| 189 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 190 | < | //Declaration of ZConsParaData | 
| 191 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 192 | < | struct ZConsParaItem { | 
| 99 | < | int zconsIndex; | 
| 100 | < | bool havingZPos; | 
| 101 | < | double zPos; | 
| 102 | < | double kRatio; | 
| 103 | < | bool havingCantVel; | 
| 104 | < | double cantVel; | 
| 105 | < | }; | 
| 189 | > | VectorTypeData(const std::string& id) | 
| 190 | > | : GenericData(id), std::vector() {} | 
| 191 | > |  | 
| 192 | > | VectorTypeData(const SelfType& s) : SelfType(s){} | 
| 193 |  |  | 
| 194 | < | class ZConsParaData : public GenericData{ | 
| 194 | > | SelfType& operator =(const SelfType& s){ | 
| 195 | > | if (this == &s) | 
| 196 | > | return *this; | 
| 197 |  |  | 
| 198 | < | public: | 
| 199 | < | ZConsParaData(); | 
| 200 | < | void addItem(ZConsParaItem& item) {data.push_back(item);} | 
| 201 | < | vector<ZConsParaItem>* getData() {return &data;} | 
| 113 | < | void setData(vector<ZConsParaItem>& theData) {data = theData;} | 
| 114 | < | void sortByIndex(); | 
| 115 | < | bool isIndexUnique(); | 
| 198 | > | VectorTypeData::operator=(s); | 
| 199 | > | return *this; | 
| 200 | > | } | 
| 201 | > | }; | 
| 202 |  |  | 
| 203 | < | private: | 
| 204 | < | vector<ZConsParaItem> data; | 
| 205 | < | }; | 
| 203 | > | /** | 
| 204 | > | * @typedef IntVectorGenericData | 
| 205 | > | * A generic data type contains a  std::vector<int> variable. | 
| 206 | > | */ | 
| 207 | > | typedef VectorTypeData<int> IntVectorGenericData; | 
| 208 |  |  | 
| 209 | < | class ZConsParaSortCriterion{ | 
| 210 | < | public: | 
| 211 | < | bool operator ()(const ZConsParaItem& item1, const ZConsParaItem& item2){ | 
| 212 | < | return item1.zconsIndex < item2.zconsIndex; | 
| 213 | < | } | 
| 209 | > | /** | 
| 210 | > | * @typedef IntVectorGenericData | 
| 211 | > | * A generic data type contains a  std::vector<float> variable. | 
| 212 | > | */ | 
| 213 | > | typedef VectorTypeData<float> FloatVectorGenericData; | 
| 214 |  |  | 
| 215 | < | }; | 
| 215 | > | /** | 
| 216 | > | * @typedef IntVectorGenericData | 
| 217 | > | * A generic data type contains a  std::vector<double> variable. | 
| 218 | > | */ | 
| 219 | > | typedef VectorTypeData<double> DoubleVectorGenericData; | 
| 220 |  |  | 
| 221 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 222 | < | //Declaration of IntData | 
| 223 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 224 | < | class DoubleArrayData : public GenericData{ | 
| 221 | > | /** | 
| 222 | > | * @typedef StringVectorGenericData | 
| 223 | > | *  A generic data type contains a  std::vector<string> variable. | 
| 224 | > | * | 
| 225 | > | * @code | 
| 226 | > | *  StringVectorGenericData* sv = new StringVectorGenericData("MyStringVector"); | 
| 227 | > | *  GenericData* gdata; | 
| 228 | > | *  PropertyMap propMap; | 
| 229 | > | *  std::vector<std::string>::iterator iter; | 
| 230 | > | * | 
| 231 | > | *  sv->push_back("Hello World"); | 
| 232 | > | *  sv->push_back("OOPSE"); | 
| 233 | > | * | 
| 234 | > | *  propMap.addProperty(sv); | 
| 235 | > | * | 
| 236 | > | *  gdata = propMap.getPropertyByName("MyStringVector"); | 
| 237 | > | * | 
| 238 | > | *  if (gdata != NULL){ | 
| 239 | > | * | 
| 240 | > | *    sv = dynamic_cast<StringVectorGenericData*>(gdata); | 
| 241 | > | * | 
| 242 | > | *    if (sv != NULL){ | 
| 243 | > | *      for (iter = sv->begin(); iter != sv->end(); ++ iter) | 
| 244 | > | *        std::cout << *iter << std::endl; | 
| 245 | > | *    } | 
| 246 | > | *  } | 
| 247 | > | * @endcode | 
| 248 | > | */ | 
| 249 | > | typedef VectorTypeData<std::string> StringVectorGenericData; | 
| 250 | > |  | 
| 251 |  |  | 
| 252 | < | public: | 
| 253 | < | vector<double> getData() const  {  return data; } | 
| 136 | < | void setData(double* source, int num){ | 
| 137 | < | data.clear(); | 
| 138 | < | for(int i = 0; i < num; i++) | 
| 139 | < | data.push_back(source[i]); | 
| 140 | < | } | 
| 141 | < | protected: | 
| 142 | < | vector<double> data; | 
| 143 | < | }; | 
| 144 | < |  | 
| 145 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 146 | < | //Declaration of AtomData | 
| 147 | < | //////////////////////////////////////////////////////////////////////////////// | 
| 148 | < | struct AtomInfo : public GenericData{ | 
| 149 | < | public: | 
| 150 | < | string AtomType; | 
| 151 | < | double pos[3]; | 
| 152 | < | double dipole[3]; | 
| 153 | < | }; | 
| 154 | < |  | 
| 155 | < | class AtomData : public GenericData{ | 
| 156 | < | public: | 
| 157 | < | ~AtomData(); | 
| 158 | < | void addAtomInfo(AtomInfo* info) {data.push_back(info);} | 
| 159 | < | void clearAllAtomInfo(); | 
| 160 | < | AtomInfo* beginAtomInfo(vector<AtomInfo*>::iterator& i){ | 
| 161 | < | i = data.begin(); | 
| 162 | < | return i != data.end()? *i : NULL; | 
| 163 | < | } | 
| 164 | < | AtomInfo* nextAtomInfo(vector<AtomInfo*>::iterator& i){ | 
| 165 | < | ++i; | 
| 166 | < | return i != data.end()? *i: NULL; | 
| 167 | < | } | 
| 168 | < | vector<AtomInfo*> getData() {return data;} | 
| 169 | < | int getSize() {return data.size();} | 
| 170 | < | protected: | 
| 171 | < | vector<AtomInfo*> data; | 
| 172 | < | }; | 
| 173 | < |  | 
| 174 | < | #endif | 
| 252 | > | } // namespace oopse | 
| 253 | > | #endif //UTIL _GENERICDATA_HPP |