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Comparing trunk/src/utils/ParameterManager.hpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 6 | Line 6
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
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 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.
# Line 38 | Line 29
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31   *
32 + * 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).                        
40   *
41   *  ParameterManager.hpp
43 – *  OOPSE-2.0
42   *
43   *  Created by Charles F. Vardeman II on 11/16/05.
44   *  @author  Charles F. Vardeman II
45 < *  @version $Id: ParameterManager.hpp,v 1.3 2006-05-17 21:51:42 tim Exp $
45 > *  @version $Id: ParameterManager.hpp,v 1.6 2009-11-25 20:02:04 gezelter Exp $
46   *
47   */
48  
# Line 60 | Line 58
58   #include "config.h"
59  
60  
61 + #include "utils/simError.h"
62 + #include "utils/StringTokenizer.hpp"
63   #include "utils/CaseConversion.hpp"
64  
65  
66 –
66   template<typename T>
67   struct ParameterTraits;
68  
# Line 84 | Line 83 | struct ParameterTraits<bool>{
83    template<typename T> static bool    convert(T, RepType&){return false;}
84    template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;}
85    static bool convert(std::string v, RepType& r) {
86 <    oopse::toLower(v);
86 >    OpenMD::toLower(v);
87      bool result = false;
88      if (v == "true") {
89        r = true;
# Line 109 | Line 108 | struct ParameterTraits<int>{
108    static std::string getParamType() { return "int";}  
109   };
110  
111 + //int  
112 + template<>
113 + struct ParameterTraits<unsigned long int>{
114 +  typedef unsigned long int RepType;
115 +  template<typename T> static bool    convert(T, RepType&){return false;}
116 +  template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;}
117 +  static bool convert(RepType v, RepType& r)            { r=v; return true;}
118 +  static bool convert(int v, RepType& r)                {r = static_cast<unsigned long int>(v); return true;}
119 +  static std::string getParamType() { return "unsigned long int";}  
120 + };
121 +
122   //RealType
123   template<>                    
124   struct ParameterTraits<RealType>{
# Line 117 | Line 127 | struct ParameterTraits<RealType>{
127    template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;}
128    static bool convert(RepType v, RepType& r)            {r=v; return true;}
129    static bool convert(int v, RepType& r)                {r = static_cast<RealType>(v); return true;}
130 +  static bool convert(unsigned long int v, RepType& r)  {r = static_cast<RealType>(v); return true;}
131    static std::string getParamType() { return "RealType";}    
132   };
133  
134 + //Pair of ints
135 + template<>                    
136 + struct ParameterTraits<std::pair<int, int> >{
137 +  typedef std::pair<int, int>  RepType;
138 +  template<typename T> static bool    convert(T, RepType&){return false;}
139 +  template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;}
140 +  static bool convert(RepType v, RepType& r)            {r=v; return true;}
141 +  static bool convert(std::string v, RepType& r) {
142 +    OpenMD::StringTokenizer tokenizer(v," ;,\t\n\r");
143 +    if (tokenizer.countTokens() == 2) {
144 +      int atom1 = tokenizer.nextTokenAsInt();
145 +      int atom2 = tokenizer.nextTokenAsInt();
146 +      r = std::make_pair(atom1, atom2);
147 +      return true;
148 +    } else {
149 +      sprintf(painCave.errMsg,
150 +              "ParameterManager Error: "
151 +              "Not enough tokens to make pair!\n");
152 +      painCave.severity = OPENMD_ERROR;
153 +      painCave.isFatal = 1;
154 +      simError();    
155 +    }
156 +    return false;
157 +  }
158 +  static std::string getParamType() { return "std::pair<int, int>";}    
159 + };
160  
161 +
162   class ParameterBase {
163   public:    
164    ParameterBase() : keyword_(), optional_(false), defaultValue_(false), empty_(true) {}
# Line 134 | Line 172 | class ParameterBase { (public)
172    bool empty() {return empty_;}
173    virtual bool setData(std::string) = 0;
174    virtual bool setData(int) = 0;
175 +  virtual bool setData(unsigned long int) = 0;
176    virtual bool setData(RealType) = 0;
177 +  virtual bool setData(std::pair<int, int>) = 0;
178    virtual std::string getParamType() = 0;
179   protected:
180 <    std::string keyword_;
180 >  std::string keyword_;
181    bool optional_;
182    bool defaultValue_;
183    bool empty_;
# Line 153 | Line 193 | class Parameter : public ParameterBase{ (public)
193    virtual bool setData(std::string sval) {
194      return internalSetData<std::string>(sval);
195    }
196 +
197    virtual bool setData(int ival) {
198      return internalSetData<int>(ival);
199    }
200 +
201 +  virtual bool setData(unsigned long int lival) {
202 +    return internalSetData<unsigned long int>(lival);
203 +  }
204    
205    virtual bool setData(RealType dval) {
206      return internalSetData<RealType>(dval);
207    }
208 +
209 +  virtual bool setData(std::pair<int, int> pval) {
210 +    return internalSetData<std::pair<int, int> >(pval);
211 +  }
212    
213    virtual std::string getParamType() { return ParameterTraits<ParamType>::getParamType();}
214   private:
# Line 200 | Line 249 | parameters_.insert(std::map<std::string, ParameterBase
249   parameters_.insert(std::map<std::string, ParameterBase*>::value_type(std::string(KEYWORD), static_cast<ParameterBase*>(&NAME)));
250  
251   #define CheckParameter(NAME, CONSTRAINT)                              \
252 < 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();} }                
252 > 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();} }                
253  
254  
255  

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