src/utils/ParameterManager.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
 * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 *
 */

#ifndef UTILS_PARAMETERMANAGER_HPP
#define UTILS_PARAMETERMANAGER_HPP

#include <iostream>
#include <cstdio>

#include <stdlib.h>
#include <vector>
#include <string>
#include <map>
#include "config.h"


#include "utils/simError.h"
#include "utils/StringTokenizer.hpp"
#include "utils/CaseConversion.hpp"


template<typename T> 
struct ParameterTraits;

//string
template<>                     
struct ParameterTraits<std::string>{
  typedef std::string RepType;       // Representation type of the value
  
  template<typename T> static bool    convert(T v, RepType& r){return false;} // !NB everything is ok
  template<typename T> static RepType convert(T v)            {RepType tmp; convert(v,tmp);return tmp;} 
  static bool convert(RepType v, RepType& r) { r = v; return true;}
  static std::string getParamType() { return "string";}  
}; 
//bool
template<>                     
struct ParameterTraits<bool>{
  typedef bool RepType;
  template<typename T> static bool    convert(T, RepType&){return false;} 
  template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;} 
  static bool convert(std::string v, RepType& r) { 
    OpenMD::toLower(v); 
    bool result = false;
    if (v == "true") {
      r = true;
      result = true;
    } else if (v == "false") {
      r = false;
      result = true;
    }
    
    return result;
  }
  static std::string getParamType() { return "bool";}  
};

//int   
template<>
struct ParameterTraits<int>{
  typedef int RepType;
  template<typename T> static bool    convert(T, RepType&){return false;} 
  template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;} 
  static bool convert(RepType v, RepType& r)            { r=v; return true;}
  static std::string getParamType() { return "int";}  
};

//int   
template<>
struct ParameterTraits<unsigned long int>{
  typedef unsigned long int RepType;
  template<typename T> static bool    convert(T, RepType&){return false;} 
  template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;} 
  static bool convert(RepType v, RepType& r)            { r=v; return true;}
  static bool convert(int v, RepType& r)                {r = static_cast<unsigned long int>(v); return true;}
  static std::string getParamType() { return "unsigned long int";}  
};

//RealType
template<>                     
struct ParameterTraits<RealType>{
  typedef RealType RepType;
  template<typename T> static bool    convert(T, RepType&){return false;} 
  template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;} 
  static bool convert(RepType v, RepType& r)            {r=v; return true;}
  static bool convert(int v, RepType& r)                {r = static_cast<RealType>(v); return true;}
  static bool convert(unsigned long int v, RepType& r)  {r = static_cast<RealType>(v); return true;}
  static std::string getParamType() { return "RealType";}    
};

//Pair of ints
template<>                     
struct ParameterTraits<std::pair<int, int> >{
  typedef std::pair<int, int>  RepType;
  template<typename T> static bool    convert(T, RepType&){return false;} 
  template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;} 
  static bool convert(RepType v, RepType& r)            {r=v; return true;}
  static bool convert(std::string v, RepType& r) { 
    OpenMD::StringTokenizer tokenizer(v," ;,\t\n\r");
    if (tokenizer.countTokens() == 2) {
      int atom1 = tokenizer.nextTokenAsInt();
      int atom2 = tokenizer.nextTokenAsInt();
      r = std::make_pair(atom1, atom2);
      return true;
    } else {
      sprintf(painCave.errMsg, 
              "ParameterManager Error: "
              "Incorrect number of tokens to make a pair!\n");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();    
    }
    return false;
  }
  static std::string getParamType() { return "std::pair<int, int>";}    
};


template<>                     
struct ParameterTraits<std::vector<RealType> >{
  typedef std::vector<RealType>  RepType;
  template<typename T> static bool    convert(T, RepType&){return false;} 
  template<typename T> static RepType convert(T v)        {RepType tmp; convert(v,tmp);return tmp;} 
  static bool convert(RepType v, RepType& r)            {r=v; return true;}
  static bool convert(std::string v, RepType& r) { 
    std::cerr << "calling tokenizer\n";
    OpenMD::StringTokenizer tokenizer(v," ();,\t\n\r");
    unsigned int size = tokenizer.countTokens();
    r = std::vector<RealType>( size, 0.0 );
    for (unsigned int i = 0; i < size; i++) {
      RealType v = tokenizer.nextTokenAsDouble();
      r[i] = v;
    }
    return true;
  }
  static std::string getParamType() {return "std::vector<RealType>"; }
};


class ParameterBase {
public:    
  ParameterBase() : keyword_(), optional_(false), defaultValue_(false), empty_(true) {}
  virtual ~ParameterBase() {}
  bool isOptional() {return optional_;}
  void setOptional(bool optional) {optional_ = optional;}
  bool hasDefaultValue() {return defaultValue_;}
  virtual bool isValid() { return true;}
  const std::string& getKeyword() {return keyword_;}
  void setKeyword(const std::string& keyword) { keyword_ = keyword;}
  bool empty() {return empty_;}
  virtual bool setData(std::string) = 0;
  virtual bool setData(int) = 0;
  virtual bool setData(unsigned long int) = 0;
  virtual bool setData(RealType) = 0;
  virtual bool setData(std::pair<int, int>) = 0;
  virtual bool setData(std::vector<RealType>) = 0;
  virtual std::string getParamType() = 0;
protected:
  std::string keyword_;
  bool optional_;
  bool defaultValue_;
  bool empty_;
};

template<class ParamType>
class Parameter : public ParameterBase{
public:    
  typedef ParameterTraits<ParamType> ValueType;
  void setDefaultValue(const ParamType& value) {data_ = value; defaultValue_ = true; empty_ = false;}
  ParamType getData() { return data_;}
  
  virtual bool setData(std::string sval) {
    return internalSetData<std::string>(sval);
  }
  virtual bool setData(int ival) {
    return internalSetData<int>(ival);
  }
  virtual bool setData(unsigned long int lival) {
    return internalSetData<unsigned long int>(lival);
  }
  virtual bool setData(RealType dval) {
    return internalSetData<RealType>(dval);
  }
  virtual bool setData(std::pair<int, int> pval) {
    return internalSetData<std::pair<int, int> >(pval);
  }
  virtual bool setData(std::vector<RealType> pval) {
    return internalSetData<std::vector<RealType> >(pval);
  }
  
  virtual std::string getParamType() { return ParameterTraits<ParamType>::getParamType();}
private: 
    template<class T> bool internalSetData(T data) {
      ParamType tmp;
      bool result = ValueType::convert(data, tmp);
      if (result) {
        empty_ = false;
        data_ = tmp;
      }
      return result;
    }
  
private:
    ParamType data_;
  
};

#define DeclareParameter(NAME, TYPE)         \
private:                                                   \
Parameter<TYPE> NAME;                                     \
public:                                                      \
bool have##NAME() { return !NAME.empty();}  \
TYPE get##NAME() { return NAME.getData();}

#define DeclareAlterableParameter(NAME, TYPE)         \
private:                                                   \
Parameter<TYPE> NAME;                                     \
public:                                                      \
bool have##NAME() { return !NAME.empty();}  \
TYPE get##NAME() { return NAME.getData();}  \
bool set##NAME(TYPE s) { return NAME.setData(s);}  \


#define DefineParameter(NAME,KEYWORD)                              \
NAME.setKeyword(KEYWORD);                  \
parameters_.insert(std::map<std::string, ParameterBase*>::value_type(std::string(KEYWORD), static_cast<ParameterBase*>(&NAME)));

#define DefineOptionalParameter(NAME,KEYWORD)                              \
NAME.setKeyword(KEYWORD); NAME.setOptional(true);                    \
parameters_.insert(std::map<std::string, ParameterBase*>::value_type(std::string(KEYWORD), static_cast<ParameterBase*>(&NAME)));

#define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE)                              \
NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE);                      \
parameters_.insert(std::map<std::string, ParameterBase*>::value_type(std::string(KEYWORD), static_cast<ParameterBase*>(&NAME)));

#define CheckParameter(NAME, CONSTRAINT)                              \
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();} }                 


#endif
Revision:	2026
Committed:	Wed Oct 22 12:23:59 2014 UTC (10 years, 6 months ago) by gezelter
File size:	11015 byte(s)
Log Message:	Starting to add support for UniformGradient. Changed Vector3d input type to a more general std::vector<RealType> input. This change alters RNEMD and UniformField inputs.
#	User	Rev	Content
1	chuckv	748	/*
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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	chuckv	748	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	chuckv	748	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31			*
32	gezelter	1390	* 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	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	chuckv	748	*
41			*/
42
43			#ifndef UTILS_PARAMETERMANAGER_HPP
44			#define UTILS_PARAMETERMANAGER_HPP
45
46			#include <iostream>
47	jmarr	1401	#include <cstdio>
48	chuckv	748
49			#include <stdlib.h>
50			#include <vector>
51			#include <string>
52			#include <map>
53	tim	963	#include "config.h"
54	chuckv	748
55
56	gezelter	1291	#include "utils/simError.h"
57			#include "utils/StringTokenizer.hpp"
58	chuckv	748	#include "utils/CaseConversion.hpp"
59
60	gezelter	1313
61	chuckv	748	template<typename T>
62			struct ParameterTraits;
63
64			//string
65			template<>
66			struct ParameterTraits<std::string>{
67			typedef std::string RepType; // Representation type of the value
68
69			template<typename T> static bool convert(T v, RepType& r){return false;} // !NB everything is ok
70			template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
71			static bool convert(RepType v, RepType& r) { r = v; return true;}
72			static std::string getParamType() { return "string";}
73			};
74			//bool
75			template<>
76			struct ParameterTraits<bool>{
77			typedef bool RepType;
78			template<typename T> static bool convert(T, RepType&){return false;}
79			template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
80			static bool convert(std::string v, RepType& r) {
81	gezelter	1390	OpenMD::toLower(v);
82	chuckv	748	bool result = false;
83			if (v == "true") {
84			r = true;
85			result = true;
86			} else if (v == "false") {
87			r = false;
88			result = true;
89			}
90
91			return result;
92			}
93			static std::string getParamType() { return "bool";}
94			};
95
96			//int
97			template<>
98			struct ParameterTraits<int>{
99			typedef int RepType;
100			template<typename T> static bool convert(T, RepType&){return false;}
101			template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
102			static bool convert(RepType v, RepType& r) { r=v; return true;}
103			static std::string getParamType() { return "int";}
104			};
105
106	gezelter	1313	//int
107			template<>
108			struct ParameterTraits<unsigned long int>{
109			typedef unsigned long int RepType;
110			template<typename T> static bool convert(T, RepType&){return false;}
111			template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
112			static bool convert(RepType v, RepType& r) { r=v; return true;}
113			static bool convert(int v, RepType& r) {r = static_cast<unsigned long int>(v); return true;}
114			static std::string getParamType() { return "unsigned long int";}
115			};
116
117	tim	963	//RealType
118	chuckv	748	template<>
119	tim	963	struct ParameterTraits<RealType>{
120			typedef RealType RepType;
121	chuckv	748	template<typename T> static bool convert(T, RepType&){return false;}
122			template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
123			static bool convert(RepType v, RepType& r) {r=v; return true;}
124	tim	963	static bool convert(int v, RepType& r) {r = static_cast<RealType>(v); return true;}
125	gezelter	1313	static bool convert(unsigned long int v, RepType& r) {r = static_cast<RealType>(v); return true;}
126	tim	963	static std::string getParamType() { return "RealType";}
127	chuckv	748	};
128
129	gezelter	1291	//Pair of ints
130			template<>
131			struct ParameterTraits<std::pair<int, int> >{
132			typedef std::pair<int, int> RepType;
133			template<typename T> static bool convert(T, RepType&){return false;}
134			template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
135			static bool convert(RepType v, RepType& r) {r=v; return true;}
136			static bool convert(std::string v, RepType& r) {
137	gezelter	1390	OpenMD::StringTokenizer tokenizer(v," ;,\t\n\r");
138	gezelter	1291	if (tokenizer.countTokens() == 2) {
139			int atom1 = tokenizer.nextTokenAsInt();
140			int atom2 = tokenizer.nextTokenAsInt();
141			r = std::make_pair(atom1, atom2);
142			return true;
143			} else {
144			sprintf(painCave.errMsg,
145			"ParameterManager Error: "
146	gezelter	1782	"Incorrect number of tokens to make a pair!\n");
147	gezelter	1390	painCave.severity = OPENMD_ERROR;
148	gezelter	1291	painCave.isFatal = 1;
149			simError();
150			}
151			return false;
152			}
153			static std::string getParamType() { return "std::pair<int, int>";}
154			};
155	chuckv	748
156	gezelter	2026
157	gezelter	1782	template<>
158	gezelter	2026	struct ParameterTraits<std::vector<RealType> >{
159			typedef std::vector<RealType> RepType;
160	gezelter	1782	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	gezelter	2026	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	gezelter	1782	}
172	gezelter	2026	return true;
173	gezelter	1782	}
174	gezelter	2026	static std::string getParamType() {return "std::vector<RealType>"; }
175	gezelter	1782	};
176	gezelter	1291
177	gezelter	1782
178	chuckv	748	class ParameterBase {
179			public:
180			ParameterBase() : keyword_(), optional_(false), defaultValue_(false), empty_(true) {}
181			virtual ~ParameterBase() {}
182			bool isOptional() {return optional_;}
183			void setOptional(bool optional) {optional_ = optional;}
184			bool hasDefaultValue() {return defaultValue_;}
185			virtual bool isValid() { return true;}
186			const std::string& getKeyword() {return keyword_;}
187			void setKeyword(const std::string& keyword) { keyword_ = keyword;}
188			bool empty() {return empty_;}
189			virtual bool setData(std::string) = 0;
190			virtual bool setData(int) = 0;
191	gezelter	1313	virtual bool setData(unsigned long int) = 0;
192	tim	963	virtual bool setData(RealType) = 0;
193	gezelter	1291	virtual bool setData(std::pair<int, int>) = 0;
194	gezelter	2026	virtual bool setData(std::vector<RealType>) = 0;
195	chuckv	748	virtual std::string getParamType() = 0;
196			protected:
197	gezelter	1313	std::string keyword_;
198	chuckv	748	bool optional_;
199			bool defaultValue_;
200			bool empty_;
201			};
202
203			template<class ParamType>
204			class Parameter : public ParameterBase{
205			public:
206			typedef ParameterTraits<ParamType> ValueType;
207	gezelter	1782	void setDefaultValue(const ParamType& value) {data_ = value; defaultValue_ = true; empty_ = false;}
208	chuckv	748	ParamType getData() { return data_;}
209
210			virtual bool setData(std::string sval) {
211			return internalSetData<std::string>(sval);
212			}
213			virtual bool setData(int ival) {
214			return internalSetData<int>(ival);
215			}
216	gezelter	1313	virtual bool setData(unsigned long int lival) {
217			return internalSetData<unsigned long int>(lival);
218			}
219	tim	963	virtual bool setData(RealType dval) {
220			return internalSetData<RealType>(dval);
221	chuckv	748	}
222	gezelter	1291	virtual bool setData(std::pair<int, int> pval) {
223			return internalSetData<std::pair<int, int> >(pval);
224			}
225	gezelter	2026	virtual bool setData(std::vector<RealType> pval) {
226			return internalSetData<std::vector<RealType> >(pval);
227	gezelter	1782	}
228	chuckv	748
229			virtual std::string getParamType() { return ParameterTraits<ParamType>::getParamType();}
230			private:
231			template<class T> bool internalSetData(T data) {
232			ParamType tmp;
233			bool result = ValueType::convert(data, tmp);
234			if (result) {
235			empty_ = false;
236			data_ = tmp;
237			}
238			return result;
239			}
240
241			private:
242			ParamType data_;
243
244			};
245
246			#define DeclareParameter(NAME, TYPE) \
247			private: \
248			Parameter<TYPE> NAME; \
249			public: \
250			bool have##NAME() { return !NAME.empty();} \
251			TYPE get##NAME() { return NAME.getData();}
252
253	gezelter	1782	#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	chuckv	748
261
262	gezelter	1782
263	chuckv	748	#define DefineParameter(NAME,KEYWORD) \
264			NAME.setKeyword(KEYWORD); \
265	tim	817	parameters_.insert(std::map<std::string, ParameterBase>::value_type(std::string(KEYWORD), static_cast<ParameterBase>(&NAME)));
266	chuckv	748
267			#define DefineOptionalParameter(NAME,KEYWORD) \
268			NAME.setKeyword(KEYWORD); NAME.setOptional(true); \
269	tim	817	parameters_.insert(std::map<std::string, ParameterBase>::value_type(std::string(KEYWORD), static_cast<ParameterBase>(&NAME)));
270	chuckv	748
271			#define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE) \
272			NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE); \
273	tim	817	parameters_.insert(std::map<std::string, ParameterBase>::value_type(std::string(KEYWORD), static_cast<ParameterBase>(&NAME)));
274	chuckv	748
275			#define CheckParameter(NAME, CONSTRAINT) \
276	gezelter	1390	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();} }
277	chuckv	748
278
279
280			#endif