src/io/Globals.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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
 
#ifndef IO_GLOBALS_HPP
#define IO_GLOBALS_HPP

#include <iostream>

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

#include "io/BASS_interface.h"
#include "types/Component.hpp"
#include "types/MakeStamps.hpp"
#include "types/ZconStamp.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) { 
    oopse::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";}  
};

//double
template<>                     
struct ParameterTraits<double>{
    typedef double 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<double>(v); return true;}
    static std::string getParamType() { return "double";}    
};


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(double) = 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;}
     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(double dval) {
        return internalSetData<double>(dval);
    }

    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();}


class Globals {
  public:
    Globals();
    
  DeclareParameter(ForceField, std::string);
  DeclareParameter(NComponents, int);  
  DeclareParameter(TargetTemp, double);
  DeclareParameter(Ensemble, std::string);
  DeclareParameter(Dt, double);
  DeclareParameter(RunTime, double);
  DeclareParameter(InitialConfig, std::string);
  DeclareParameter(FinalConfig, std::string);
  DeclareParameter(NMol, int);
  DeclareParameter(Density, double);
  DeclareParameter(Box, double);
  DeclareParameter(BoxX, double);
  DeclareParameter(BoxY, double);
  DeclareParameter(BoxZ, double);
  DeclareParameter(SampleTime, double);
  DeclareParameter(ResetTime, double);
  DeclareParameter(StatusTime, double);
  DeclareParameter(CutoffRadius, double);
  DeclareParameter(SwitchingRadius, double);
  DeclareParameter(Dielectric, double);
  DeclareParameter(TempSet, bool);
  DeclareParameter(ThermalTime, double);
  DeclareParameter(MixingRule, std::string);
  DeclareParameter(UsePeriodicBoundaryConditions, bool);
  DeclareParameter(TargetPressure, double);
  DeclareParameter(TauThermostat, double);
  DeclareParameter(TauBarostat, double);
  DeclareParameter(ZconsTime, double);
  DeclareParameter(NZconstraints, int);
  DeclareParameter(ZconsTol, double);
  DeclareParameter(ZconsForcePolicy, std::string);
  DeclareParameter(Seed, int);
  DeclareParameter(UseInitalTime, bool);
  DeclareParameter(UseIntialExtendedSystemState, bool);
  DeclareParameter(OrthoBoxTolerance, double);
  DeclareParameter(Minimizer, std::string);
  DeclareParameter(MinimizerMaxIter, double);
  DeclareParameter(MinimizerWriteFrq, int);
  DeclareParameter(MinimizerStepSize, double);
  DeclareParameter(MinimizerFTol, double);
  DeclareParameter(MinimizerGTol, double);
  DeclareParameter(MinimizerLSTol, double);
  DeclareParameter(MinimizerLSMaxIter, int);
  DeclareParameter(ZconsGap, double);
  DeclareParameter(ZconsFixtime, double);
  DeclareParameter(ZconsUsingSMD, bool);
  DeclareParameter(UseSolidThermInt, bool);
  DeclareParameter(UseLiquidThermInt, bool);
  DeclareParameter(ThermodynamicIntegrationLambda, double);
  DeclareParameter(ThermodynamicIntegrationK, double);
  DeclareParameter(ForceFieldVariant, std::string);
  DeclareParameter(ForceFieldFileName, std::string);
  DeclareParameter(ThermIntDistSpringConst, double);
  DeclareParameter(ThermIntThetaSpringConst, double);
  DeclareParameter(ThermIntOmegaSpringConst, double);
  DeclareParameter(SurfaceTension, double);
  DeclareParameter(PrintPressureTensor, bool);
  DeclareParameter(ElectrostaticSummationMethod, std::string);
  DeclareParameter(ScreeningMethod, std::string);
  DeclareParameter(DampingAlpha, double);
  DeclareParameter(CutoffPolicy, std::string);
  DeclareParameter(CompressDumpFile, bool);
  DeclareParameter(SkinThickness, double);
  DeclareParameter(StatFileFormat, std::string);    

  private:
    typedef std::map<std::string, ParameterBase*> ParamMap;
    ParamMap parameters_;
    
    Component* current_component;
    Component** components; // the array of components

    ZconStamp* current_zConstraint;
    ZconStamp** zConstraints; // the array of zConstraints

    char* checkMe();

  public:
    int newComponent( event* the_event );
    int componentAssign( event* the_event );
    int componentEnd( event* the_event );

    int newZconstraint( event* the_event );
    int zConstraintAssign( event* the_event );
    int zConstraintEnd( event* the_event );
  
    int globalAssign( event* the_event );
    int globalEnd( event* the_event );    

    ZconStamp** getZconStamp() {return zConstraints;}
    Component** getComponents() {return components;}
};
#endif

Revision:	2409
Committed:	Wed Nov 2 20:36:25 2005 UTC (18 years, 7 months ago) by chrisfen
File size:	10158 byte(s)
Log Message:	changing how we deal with summation and screening methods
#	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. 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	#ifndef IO_GLOBALS_HPP
43	#define IO_GLOBALS_HPP
44
45	#include <iostream>
46
47	#include <stdlib.h>
48	#include <vector>
49	#include <string>
50	#include <map>
51
52	#include "io/BASS_interface.h"
53	#include "types/Component.hpp"
54	#include "types/MakeStamps.hpp"
55	#include "types/ZconStamp.hpp"
56	#include "utils/CaseConversion.hpp"
57
58	template<typename T>
59	struct ParameterTraits;
60
61	//string
62	template<>
63	struct ParameterTraits<std::string>{
64	typedef std::string RepType; // Representation type of the value
65
66	template<typename T> static bool convert(T v, RepType& r){return false;} // !NB everything is ok
67	template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
68	static bool convert(RepType v, RepType& r) { r = v; return true;}
69	static std::string getParamType() { return "string";}
70	};
71	//bool
72	template<>
73	struct ParameterTraits<bool>{
74	typedef bool RepType;
75	template<typename T> static bool convert(T, RepType&){return false;}
76	template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
77	static bool convert(std::string v, RepType& r) {
78	oopse::toLower(v);
79	bool result = false;
80	if (v == "true") {
81	r = true;
82	result = true;
83	} else if (v == "false") {
84	r = false;
85	result = true;
86	}
87
88	return result;
89	}
90	static std::string getParamType() { return "bool";}
91	};
92
93	//int
94	template<>
95	struct ParameterTraits<int>{
96	typedef int RepType;
97	template<typename T> static bool convert(T, RepType&){return false;}
98	template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
99	static bool convert(RepType v, RepType& r) { r=v; return true;}
100	static std::string getParamType() { return "int";}
101	};
102
103	//double
104	template<>
105	struct ParameterTraits<double>{
106	typedef double RepType;
107	template<typename T> static bool convert(T, RepType&){return false;}
108	template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
109	static bool convert(RepType v, RepType& r) {r=v; return true;}
110	static bool convert(int v, RepType& r) {r = static_cast<double>(v); return true;}
111	static std::string getParamType() { return "double";}
112	};
113
114
115	class ParameterBase {
116	public:
117	ParameterBase() : keyword_(), optional_(false), defaultValue_(false), empty_(true) {}
118	virtual ~ParameterBase() {}
119	bool isOptional() {return optional_;}
120	void setOptional(bool optional) {optional_ = optional;}
121	bool hasDefaultValue() {return defaultValue_;}
122	virtual bool isValid() { return true;}
123	const std::string& getKeyword() {return keyword_;}
124	void setKeyword(const std::string& keyword) { keyword_ = keyword;}
125	bool empty() {return empty_;}
126	virtual bool setData(std::string) = 0;
127	virtual bool setData(int) = 0;
128	virtual bool setData(double) = 0;
129	virtual std::string getParamType() = 0;
130	protected:
131	std::string keyword_;
132	bool optional_;
133	bool defaultValue_;
134	bool empty_;
135	};
136
137	template<class ParamType>
138	class Parameter : public ParameterBase{
139	public:
140	typedef ParameterTraits<ParamType> ValueType;
141	void setDefaultValue(const ParamType& value) {data_ = value; defaultValue_ = true;}
142	ParamType getData() { return data_;}
143
144	virtual bool setData(std::string sval) {
145	return internalSetData<std::string>(sval);
146	}
147	virtual bool setData(int ival) {
148	return internalSetData<int>(ival);
149	}
150
151	virtual bool setData(double dval) {
152	return internalSetData<double>(dval);
153	}
154
155	virtual std::string getParamType() { return ParameterTraits<ParamType>::getParamType();}
156	private:
157	template<class T> bool internalSetData(T data) {
158	ParamType tmp;
159	bool result = ValueType::convert(data, tmp);
160	if (result) {
161	empty_ = false;
162	data_ = tmp;
163	}
164	return result;
165	}
166
167	private:
168	ParamType data_;
169
170	};
171
172	#define DeclareParameter(NAME, TYPE) \
173	private: \
174	Parameter<TYPE> NAME; \
175	public: \
176	bool have##NAME() { return !NAME.empty();} \
177	TYPE get##NAME() { return NAME.getData();}
178
179
180	class Globals {
181	public:
182	Globals();
183
184	DeclareParameter(ForceField, std::string);
185	DeclareParameter(NComponents, int);
186	DeclareParameter(TargetTemp, double);
187	DeclareParameter(Ensemble, std::string);
188	DeclareParameter(Dt, double);
189	DeclareParameter(RunTime, double);
190	DeclareParameter(InitialConfig, std::string);
191	DeclareParameter(FinalConfig, std::string);
192	DeclareParameter(NMol, int);
193	DeclareParameter(Density, double);
194	DeclareParameter(Box, double);
195	DeclareParameter(BoxX, double);
196	DeclareParameter(BoxY, double);
197	DeclareParameter(BoxZ, double);
198	DeclareParameter(SampleTime, double);
199	DeclareParameter(ResetTime, double);
200	DeclareParameter(StatusTime, double);
201	DeclareParameter(CutoffRadius, double);
202	DeclareParameter(SwitchingRadius, double);
203	DeclareParameter(Dielectric, double);
204	DeclareParameter(TempSet, bool);
205	DeclareParameter(ThermalTime, double);
206	DeclareParameter(MixingRule, std::string);
207	DeclareParameter(UsePeriodicBoundaryConditions, bool);
208	DeclareParameter(TargetPressure, double);
209	DeclareParameter(TauThermostat, double);
210	DeclareParameter(TauBarostat, double);
211	DeclareParameter(ZconsTime, double);
212	DeclareParameter(NZconstraints, int);
213	DeclareParameter(ZconsTol, double);
214	DeclareParameter(ZconsForcePolicy, std::string);
215	DeclareParameter(Seed, int);
216	DeclareParameter(UseInitalTime, bool);
217	DeclareParameter(UseIntialExtendedSystemState, bool);
218	DeclareParameter(OrthoBoxTolerance, double);
219	DeclareParameter(Minimizer, std::string);
220	DeclareParameter(MinimizerMaxIter, double);
221	DeclareParameter(MinimizerWriteFrq, int);
222	DeclareParameter(MinimizerStepSize, double);
223	DeclareParameter(MinimizerFTol, double);
224	DeclareParameter(MinimizerGTol, double);
225	DeclareParameter(MinimizerLSTol, double);
226	DeclareParameter(MinimizerLSMaxIter, int);
227	DeclareParameter(ZconsGap, double);
228	DeclareParameter(ZconsFixtime, double);
229	DeclareParameter(ZconsUsingSMD, bool);
230	DeclareParameter(UseSolidThermInt, bool);
231	DeclareParameter(UseLiquidThermInt, bool);
232	DeclareParameter(ThermodynamicIntegrationLambda, double);
233	DeclareParameter(ThermodynamicIntegrationK, double);
234	DeclareParameter(ForceFieldVariant, std::string);
235	DeclareParameter(ForceFieldFileName, std::string);
236	DeclareParameter(ThermIntDistSpringConst, double);
237	DeclareParameter(ThermIntThetaSpringConst, double);
238	DeclareParameter(ThermIntOmegaSpringConst, double);
239	DeclareParameter(SurfaceTension, double);
240	DeclareParameter(PrintPressureTensor, bool);
241	DeclareParameter(ElectrostaticSummationMethod, std::string);
242	DeclareParameter(ScreeningMethod, std::string);
243	DeclareParameter(DampingAlpha, double);
244	DeclareParameter(CutoffPolicy, std::string);
245	DeclareParameter(CompressDumpFile, bool);
246	DeclareParameter(SkinThickness, double);
247	DeclareParameter(StatFileFormat, std::string);
248
249	private:
250	typedef std::map<std::string, ParameterBase*> ParamMap;
251	ParamMap parameters_;
252
253	Component* current_component;
254	Component** components; // the array of components
255
256	ZconStamp* current_zConstraint;
257	ZconStamp** zConstraints; // the array of zConstraints
258
259	char* checkMe();
260
261	public:
262	int newComponent( event* the_event );
263	int componentAssign( event* the_event );
264	int componentEnd( event* the_event );
265
266	int newZconstraint( event* the_event );
267	int zConstraintAssign( event* the_event );
268	int zConstraintEnd( event* the_event );
269
270	int globalAssign( event* the_event );
271	int globalEnd( event* the_event );
272
273	ZconStamp** getZconStamp() {return zConstraints;}
274	Component** getComponents() {return components;}
275	};
276	#endif
277