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.
#	Content
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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
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.
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	* 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, 234107 (2008).
39	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	*
41	*/
42
43	#ifndef UTILS_PARAMETERMANAGER_HPP
44	#define UTILS_PARAMETERMANAGER_HPP
45
46	#include <iostream>
47	#include <cstdio>
48
49	#include <stdlib.h>
50	#include <vector>
51	#include <string>
52	#include <map>
53	#include "config.h"
54
55
56	#include "utils/simError.h"
57	#include "utils/StringTokenizer.hpp"
58	#include "utils/CaseConversion.hpp"
59
60
61	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	OpenMD::toLower(v);
82	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	//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	//RealType
118	template<>
119	struct ParameterTraits<RealType>{
120	typedef RealType RepType;
121	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	static bool convert(int v, RepType& r) {r = static_cast<RealType>(v); return true;}
125	static bool convert(unsigned long int v, RepType& r) {r = static_cast<RealType>(v); return true;}
126	static std::string getParamType() { return "RealType";}
127	};
128
129	//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	OpenMD::StringTokenizer tokenizer(v," ;,\t\n\r");
138	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	"Incorrect number of tokens to make a pair!\n");
147	painCave.severity = OPENMD_ERROR;
148	painCave.isFatal = 1;
149	simError();
150	}
151	return false;
152	}
153	static std::string getParamType() { return "std::pair<int, int>";}
154	};
155
156
157	template<>
158	struct ParameterTraits<std::vector<RealType> >{
159	typedef std::vector<RealType> RepType;
160	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	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	}
172	return true;
173	}
174	static std::string getParamType() {return "std::vector<RealType>"; }
175	};
176
177
178	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	virtual bool setData(unsigned long int) = 0;
192	virtual bool setData(RealType) = 0;
193	virtual bool setData(std::pair<int, int>) = 0;
194	virtual bool setData(std::vector<RealType>) = 0;
195	virtual std::string getParamType() = 0;
196	protected:
197	std::string keyword_;
198	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	void setDefaultValue(const ParamType& value) {data_ = value; defaultValue_ = true; empty_ = false;}
208	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	virtual bool setData(unsigned long int lival) {
217	return internalSetData<unsigned long int>(lival);
218	}
219	virtual bool setData(RealType dval) {
220	return internalSetData<RealType>(dval);
221	}
222	virtual bool setData(std::pair<int, int> pval) {
223	return internalSetData<std::pair<int, int> >(pval);
224	}
225	virtual bool setData(std::vector<RealType> pval) {
226	return internalSetData<std::vector<RealType> >(pval);
227	}
228
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	#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
261
262
263	#define DefineParameter(NAME,KEYWORD) \
264	NAME.setKeyword(KEYWORD); \
265	parameters_.insert(std::map<std::string, ParameterBase>::value_type(std::string(KEYWORD), static_cast<ParameterBase>(&NAME)));
266
267	#define DefineOptionalParameter(NAME,KEYWORD) \
268	NAME.setKeyword(KEYWORD); NAME.setOptional(true); \
269	parameters_.insert(std::map<std::string, ParameterBase>::value_type(std::string(KEYWORD), static_cast<ParameterBase>(&NAME)));
270
271	#define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE) \
272	NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE); \
273	parameters_.insert(std::map<std::string, ParameterBase>::value_type(std::string(KEYWORD), static_cast<ParameterBase>(&NAME)));
274
275	#define CheckParameter(NAME, CONSTRAINT) \
276	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
278
279
280	#endif