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, 24107 (2008).          
 * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
 *  ParameterManager.hpp
 *
 *  Created by Charles F. Vardeman II on 11/16/05.
 *  @author  Charles F. Vardeman II 
 *  @version $Id$
 *
 */

#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>";}    
};

//OpenMD's internal Vector3d
template<>                     
struct ParameterTraits<OpenMD::Vector3d >{
  typedef OpenMD::Vector3d  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");
    if (tokenizer.countTokens() == 3) {
      RealType v1 = tokenizer.nextTokenAsDouble();
      RealType v2 = tokenizer.nextTokenAsDouble();
      RealType v3 = tokenizer.nextTokenAsDouble();
      r = OpenMD::Vector3d(v1, v2, v3);
      return true;
    } else {
      sprintf(painCave.errMsg, 
              "ParameterManager Error: "
              "Incorrect number of tokens to make a Vector3!\n");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();    
    }
    return false;
  }
  static std::string getParamType() { return "OpenMD::Vector3d";}    
};


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(OpenMD::Vector3d) = 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(OpenMD::Vector3d pval) {
    return internalSetData<OpenMD::Vector3d >(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:	1780
Committed:	Mon Aug 20 18:28:22 2012 UTC (12 years, 8 months ago) by jmarr
File size:	11516 byte(s)
Log Message:	Adding an electric field and the architecture for external perturbations. Fixing a bug in MultipoleAtomTypesSectionParser.
#	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, 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
42	*
43	* Created by Charles F. Vardeman II on 11/16/05.
44	* @author Charles F. Vardeman II
45	* @version $Id$
46	*
47	*/
48
49	#ifndef UTILS_PARAMETERMANAGER_HPP
50	#define UTILS_PARAMETERMANAGER_HPP
51
52	#include <iostream>
53	#include <cstdio>
54
55	#include <stdlib.h>
56	#include <vector>
57	#include <string>
58	#include <map>
59	#include "config.h"
60
61
62	#include "utils/simError.h"
63	#include "utils/StringTokenizer.hpp"
64	#include "utils/CaseConversion.hpp"
65
66
67	template<typename T>
68	struct ParameterTraits;
69
70	//string
71	template<>
72	struct ParameterTraits<std::string>{
73	typedef std::string RepType; // Representation type of the value
74
75	template<typename T> static bool convert(T v, RepType& r){return false;} // !NB everything is ok
76	template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
77	static bool convert(RepType v, RepType& r) { r = v; return true;}
78	static std::string getParamType() { return "string";}
79	};
80	//bool
81	template<>
82	struct ParameterTraits<bool>{
83	typedef bool RepType;
84	template<typename T> static bool convert(T, RepType&){return false;}
85	template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
86	static bool convert(std::string v, RepType& r) {
87	OpenMD::toLower(v);
88	bool result = false;
89	if (v == "true") {
90	r = true;
91	result = true;
92	} else if (v == "false") {
93	r = false;
94	result = true;
95	}
96
97	return result;
98	}
99	static std::string getParamType() { return "bool";}
100	};
101
102	//int
103	template<>
104	struct ParameterTraits<int>{
105	typedef int RepType;
106	template<typename T> static bool convert(T, RepType&){return false;}
107	template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
108	static bool convert(RepType v, RepType& r) { r=v; return true;}
109	static std::string getParamType() { return "int";}
110	};
111
112	//int
113	template<>
114	struct ParameterTraits<unsigned long int>{
115	typedef unsigned long int RepType;
116	template<typename T> static bool convert(T, RepType&){return false;}
117	template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
118	static bool convert(RepType v, RepType& r) { r=v; return true;}
119	static bool convert(int v, RepType& r) {r = static_cast<unsigned long int>(v); return true;}
120	static std::string getParamType() { return "unsigned long int";}
121	};
122
123	//RealType
124	template<>
125	struct ParameterTraits<RealType>{
126	typedef RealType RepType;
127	template<typename T> static bool convert(T, RepType&){return false;}
128	template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
129	static bool convert(RepType v, RepType& r) {r=v; return true;}
130	static bool convert(int v, RepType& r) {r = static_cast<RealType>(v); return true;}
131	static bool convert(unsigned long int v, RepType& r) {r = static_cast<RealType>(v); return true;}
132	static std::string getParamType() { return "RealType";}
133	};
134
135	//Pair of ints
136	template<>
137	struct ParameterTraits<std::pair<int, int> >{
138	typedef std::pair<int, int> RepType;
139	template<typename T> static bool convert(T, RepType&){return false;}
140	template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
141	static bool convert(RepType v, RepType& r) {r=v; return true;}
142	static bool convert(std::string v, RepType& r) {
143	OpenMD::StringTokenizer tokenizer(v," ;,\t\n\r");
144	if (tokenizer.countTokens() == 2) {
145	int atom1 = tokenizer.nextTokenAsInt();
146	int atom2 = tokenizer.nextTokenAsInt();
147	r = std::make_pair(atom1, atom2);
148	return true;
149	} else {
150	sprintf(painCave.errMsg,
151	"ParameterManager Error: "
152	"Incorrect number of tokens to make a pair!\n");
153	painCave.severity = OPENMD_ERROR;
154	painCave.isFatal = 1;
155	simError();
156	}
157	return false;
158	}
159	static std::string getParamType() { return "std::pair<int, int>";}
160	};
161
162	//OpenMD's internal Vector3d
163	template<>
164	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;}
169	static bool convert(std::string v, RepType& r) {
170	std::cerr << "calling tokenizer\n";
171	OpenMD::StringTokenizer tokenizer(v," ();,\t\n\r");
172	if (tokenizer.countTokens() == 3) {
173	RealType v1 = tokenizer.nextTokenAsDouble();
174	RealType v2 = tokenizer.nextTokenAsDouble();
175	RealType v3 = tokenizer.nextTokenAsDouble();
176	r = OpenMD::Vector3d(v1, v2, v3);
177	return true;
178	} else {
179	sprintf(painCave.errMsg,
180	"ParameterManager Error: "
181	"Incorrect number of tokens to make a Vector3!\n");
182	painCave.severity = OPENMD_ERROR;
183	painCave.isFatal = 1;
184	simError();
185	}
186	return false;
187	}
188	static std::string getParamType() { return "OpenMD::Vector3d";}
189	};
190
191
192	class ParameterBase {
193	public:
194	ParameterBase() : keyword_(), optional_(false), defaultValue_(false), empty_(true) {}
195	virtual ~ParameterBase() {}
196	bool isOptional() {return optional_;}
197	void setOptional(bool optional) {optional_ = optional;}
198	bool hasDefaultValue() {return defaultValue_;}
199	virtual bool isValid() { return true;}
200	const std::string& getKeyword() {return keyword_;}
201	void setKeyword(const std::string& keyword) { keyword_ = keyword;}
202	bool empty() {return empty_;}
203	virtual bool setData(std::string) = 0;
204	virtual bool setData(int) = 0;
205	virtual bool setData(unsigned long int) = 0;
206	virtual bool setData(RealType) = 0;
207	virtual bool setData(std::pair<int, int>) = 0;
208	virtual bool setData(OpenMD::Vector3d) = 0;
209	virtual std::string getParamType() = 0;
210	protected:
211	std::string keyword_;
212	bool optional_;
213	bool defaultValue_;
214	bool empty_;
215	};
216
217	template<class ParamType>
218	class Parameter : public ParameterBase{
219	public:
220	typedef ParameterTraits<ParamType> ValueType;
221	void setDefaultValue(const ParamType& value) {data_ = value; defaultValue_ = true; empty_ = false;}
222	ParamType getData() { return data_;}
223
224	virtual bool setData(std::string sval) {
225	return internalSetData<std::string>(sval);
226	}
227
228	virtual bool setData(int ival) {
229	return internalSetData<int>(ival);
230	}
231
232	virtual bool setData(unsigned long int lival) {
233	return internalSetData<unsigned long int>(lival);
234	}
235
236	virtual bool setData(RealType dval) {
237	return internalSetData<RealType>(dval);
238	}
239
240	virtual bool setData(std::pair<int, int> pval) {
241	return internalSetData<std::pair<int, int> >(pval);
242	}
243	virtual bool setData(OpenMD::Vector3d pval) {
244	return internalSetData<OpenMD::Vector3d >(pval);
245	}
246
247	virtual std::string getParamType() { return ParameterTraits<ParamType>::getParamType();}
248	private:
249	template<class T> bool internalSetData(T data) {
250	ParamType tmp;
251	bool result = ValueType::convert(data, tmp);
252	if (result) {
253	empty_ = false;
254	data_ = tmp;
255	}
256	return result;
257	}
258
259	private:
260	ParamType data_;
261
262	};
263
264	#define DeclareParameter(NAME, TYPE) \
265	private: \
266	Parameter<TYPE> NAME; \
267	public: \
268	bool have##NAME() { return !NAME.empty();} \
269	TYPE get##NAME() { return NAME.getData();}
270
271	#define DeclareAlterableParameter(NAME, TYPE) \
272	private: \
273	Parameter<TYPE> NAME; \
274	public: \
275	bool have##NAME() { return !NAME.empty();} \
276	TYPE get##NAME() { return NAME.getData();} \
277	bool set##NAME(TYPE s) { return NAME.setData(s);} \
278
279
280
281	#define DefineParameter(NAME,KEYWORD) \
282	NAME.setKeyword(KEYWORD); \
283	parameters_.insert(std::map<std::string, ParameterBase>::value_type(std::string(KEYWORD), static_cast<ParameterBase>(&NAME)));
284
285	#define DefineOptionalParameter(NAME,KEYWORD) \
286	NAME.setKeyword(KEYWORD); NAME.setOptional(true); \
287	parameters_.insert(std::map<std::string, ParameterBase>::value_type(std::string(KEYWORD), static_cast<ParameterBase>(&NAME)));
288
289	#define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE) \
290	NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE); \
291	parameters_.insert(std::map<std::string, ParameterBase>::value_type(std::string(KEYWORD), static_cast<ParameterBase>(&NAME)));
292
293	#define CheckParameter(NAME, CONSTRAINT) \
294	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();} }
295
296
297
298	#endif