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;}
}; 
//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;
  }
};

//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;}
};

//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;}
};


class ParameterBase {
  public:    
    ParameterBase() : keyword_(), optional_(false), defaultValue_(false), empty_(true) {}
    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;
    
  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 ial) {
        return internalSetData<int>(ial);
    }
    
    virtual bool setData(double dval) {
        return internalSetData<double>(dval);
    }

   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(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:	2364
Committed:	Thu Oct 13 22:26:47 2005 UTC (18 years, 9 months ago) by tim
File size:	9709 byte(s)
Log Message:	rewrite Globals
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* 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	gezelter	1490
45			#include <iostream>
46
47			#include <stdlib.h>
48			#include <vector>
49	tim	2109	#include <string>
50			#include <map>
51	gezelter	1490
52	tim	1492	#include "io/BASS_interface.h"
53			#include "types/Component.hpp"
54			#include "types/MakeStamps.hpp"
55			#include "types/ZconStamp.hpp"
56	tim	2364	#include "utils/CaseConversion.hpp"
57	gezelter	1490
58	tim	2364	template<typename T>
59			struct ParameterTraits;
60	gezelter	1490
61	tim	2364	//string
62			template<>
63			struct ParameterTraits<std::string>{
64			typedef std::string RepType; // Representation type of the value
65	gezelter	1930
66	tim	2364	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			};
70			//bool
71			template<>
72			struct ParameterTraits<bool>{
73			typedef bool RepType;
74			template<typename T> static bool convert(T, RepType&){return false;}
75			template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
76			static bool convert(std::string v, RepType& r) {
77			oopse::toLower(v);
78			bool result = false;
79			if (v == "true") {
80			r = true;
81			result = true;
82			} else if (v == "false") {
83			r = false;
84			result = true;
85			}
86
87			return result;
88			}
89			};
90	gezelter	1490
91	tim	2364	//int
92			template<>
93			struct ParameterTraits<int>{
94			typedef int RepType;
95			template<typename T> static bool convert(T, RepType&){return false;}
96			template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
97			static bool convert(RepType v, RepType& r) { r=v; return true;}
98			};
99	gezelter	1490
100	tim	2364	//double
101			template<>
102			struct ParameterTraits<double>{
103			typedef double RepType;
104			template<typename T> static bool convert(T, RepType&){return false;}
105			template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;}
106			static bool convert(RepType v, RepType& r) {r=v; return true;}
107			static bool convert(int v, RepType& r) {r = static_cast<double>(v); return true;}
108			};
109	gezelter	2285
110	tim	2109
111	tim	2364	class ParameterBase {
112			public:
113			ParameterBase() : keyword_(), optional_(false), defaultValue_(false), empty_(true) {}
114			bool isOptional() {return optional_;}
115			void setOptional(bool optional) {optional_ = optional;}
116			bool hasDefaultValue() {return defaultValue_;}
117			virtual bool isValid() { return true;}
118			const std::string& getKeyword() {return keyword_;}
119			void setKeyword(const std::string& keyword) { keyword_ = keyword;}
120			bool empty() {return empty_;}
121			virtual bool setData(std::string) = 0;
122			virtual bool setData(int) = 0;
123			virtual bool setData(double) = 0;
124
125			protected:
126			std::string keyword_;
127			bool optional_;
128			bool defaultValue_;
129			bool empty_;
130			};
131	tim	2109
132	tim	2364	template<class ParamType>
133			class Parameter : public ParameterBase{
134			public:
135			typedef ParameterTraits<ParamType> ValueType;
136			void setDefaultValue(const ParamType& value) {data_ = value; defaultValue_ = true;}
137			ParamType getData() { return data_;}
138	gezelter	1490
139	tim	2364	virtual bool setData(std::string sval) {
140			return internalSetData<std::string>(sval);
141			}
142			virtual bool setData(int ial) {
143			return internalSetData<int>(ial);
144			}
145
146			virtual bool setData(double dval) {
147			return internalSetData<double>(dval);
148			}
149	gezelter	1490
150	tim	2364	private:
151			template<class T> bool internalSetData(T data) {
152			ParamType tmp;
153			bool result = ValueType::convert(data, tmp);
154			if (result) {
155			empty_ = false;
156			data_ = tmp;
157			}
158			return result;
159			}
160
161			private:
162			ParamType data_;
163
164			};
165
166			#define DeclareParameter(NAME, TYPE) \
167			private: \
168			Parameter<TYPE> NAME; \
169			public: \
170			bool have##NAME() { return !NAME.empty();} \
171			TYPE get##NAME() { return NAME.getData();}
172
173
174			class Globals {
175			public:
176			Globals();
177
178			DeclareParameter(ForceField, std::string);
179			DeclareParameter(NComponents, int);
180			DeclareParameter(TargetTemp, double);
181			DeclareParameter(Ensemble, std::string);
182			DeclareParameter(Dt, double);
183			DeclareParameter(RunTime, double);
184			DeclareParameter(InitialConfig, std::string);
185			DeclareParameter(FinalConfig, std::string);
186			DeclareParameter(NMol, int);
187			DeclareParameter(Density, double);
188			DeclareParameter(Box, double);
189			DeclareParameter(BoxX, double);
190			DeclareParameter(BoxY, double);
191			DeclareParameter(BoxZ, double);
192			DeclareParameter(SampleTime, double);
193			DeclareParameter(ResetTime, double);
194			DeclareParameter(StatusTime, double);
195			DeclareParameter(CutoffRadius, double);
196			DeclareParameter(SwitchingRadius, double);
197			DeclareParameter(Dielectric, double);
198			DeclareParameter(TempSet, bool);
199			DeclareParameter(ThermalTime, double);
200			DeclareParameter(MixingRule, std::string);
201			DeclareParameter(UsePeriodicBoundaryConditions, bool);
202			DeclareParameter(TargetPressure, double);
203			DeclareParameter(TauThermostat, double);
204			DeclareParameter(TauBarostat, double);
205			DeclareParameter(ZconsTime, double);
206			DeclareParameter(NZconstraints, int);
207			DeclareParameter(ZconsTol, double);
208			DeclareParameter(ZconsForcePolicy, std::string);
209			DeclareParameter(Seed, int);
210			DeclareParameter(UseInitalTime, bool);
211			DeclareParameter(UseIntialExtendedSystemState, bool);
212			DeclareParameter(OrthoBoxTolerance, double);
213			DeclareParameter(Minimizer, std::string);
214			DeclareParameter(MinimizerMaxIter, double);
215			DeclareParameter(MinimizerWriteFrq, int);
216			DeclareParameter(MinimizerStepSize, double);
217			DeclareParameter(MinimizerFTol, double);
218			DeclareParameter(MinimizerGTol, double);
219			DeclareParameter(MinimizerLSTol, double);
220			DeclareParameter(MinimizerLSMaxIter, int);
221			DeclareParameter(ZconsGap, double);
222			DeclareParameter(ZconsFixtime, double);
223			DeclareParameter(ZconsUsingSMD, bool);
224			DeclareParameter(UseSolidThermInt, bool);
225			DeclareParameter(UseLiquidThermInt, bool);
226			DeclareParameter(ThermodynamicIntegrationLambda, double);
227			DeclareParameter(ThermodynamicIntegrationK, double);
228			DeclareParameter(ForceFieldVariant, std::string);
229			DeclareParameter(ForceFieldFileName, std::string);
230			DeclareParameter(ThermIntDistSpringConst, double);
231			DeclareParameter(ThermIntThetaSpringConst, double);
232			DeclareParameter(ThermIntOmegaSpringConst, double);
233			DeclareParameter(SurfaceTension, double);
234			DeclareParameter(PrintPressureTensor, bool);
235			DeclareParameter(ElectrostaticSummationMethod, std::string);
236			DeclareParameter(DampingAlpha, double);
237			DeclareParameter(CutoffPolicy, std::string);
238			DeclareParameter(CompressDumpFile, bool);
239			DeclareParameter(SkinThickness, double);
240			DeclareParameter(StatFileFormat, std::string);
241
242			private:
243			typedef std::map<std::string, ParameterBase*> ParamMap;
244			ParamMap parameters_;
245
246			Component* current_component;
247			Component** components; // the array of components
248
249			ZconStamp* current_zConstraint;
250			ZconStamp** zConstraints; // the array of zConstraints
251
252			char* checkMe();
253
254			public:
255			int newComponent( event* the_event );
256			int componentAssign( event* the_event );
257			int componentEnd( event* the_event );
258
259			int newZconstraint( event* the_event );
260			int zConstraintAssign( event* the_event );
261			int zConstraintEnd( event* the_event );
262	gezelter	1490
263	tim	2364	int globalAssign( event* the_event );
264			int globalEnd( event* the_event );
265
266			ZconStamp** getZconStamp() {return zConstraints;}
267			Component** getComponents() {return components;}
268	gezelter	1490	};
269	tim	2364	#endif
270	gezelter	1490