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/ParameterManager.hpp"

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(ElectrostaticScreeningMethod, std::string);
  DeclareParameter(DampingAlpha, double);
  DeclareParameter(CutoffPolicy, std::string);
  DeclareParameter(SwitchingFunctionType, std::string);
  DeclareParameter(CompressDumpFile, bool);
  DeclareParameter(OutputForceVector, 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:	748
Committed:	Wed Nov 16 21:37:45 2005 UTC (19 years, 11 months ago) by chuckv
File size:	6143 byte(s)
Log Message:	ForceField optional parameters....
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	2
45			#include <iostream>
46
47			#include <stdlib.h>
48			#include <vector>
49	tim	425	#include <string>
50			#include <map>
51	gezelter	2
52	tim	3	#include "io/BASS_interface.h"
53			#include "types/Component.hpp"
54			#include "types/MakeStamps.hpp"
55			#include "types/ZconStamp.hpp"
56	gezelter	2
57	chuckv	748	#include "utils/ParameterManager.hpp"
58	gezelter	2
59	tim	665	class Globals {
60			public:
61			Globals();
62
63			DeclareParameter(ForceField, std::string);
64			DeclareParameter(NComponents, int);
65			DeclareParameter(TargetTemp, double);
66			DeclareParameter(Ensemble, std::string);
67			DeclareParameter(Dt, double);
68			DeclareParameter(RunTime, double);
69			DeclareParameter(InitialConfig, std::string);
70			DeclareParameter(FinalConfig, std::string);
71			DeclareParameter(NMol, int);
72			DeclareParameter(Density, double);
73			DeclareParameter(Box, double);
74			DeclareParameter(BoxX, double);
75			DeclareParameter(BoxY, double);
76			DeclareParameter(BoxZ, double);
77			DeclareParameter(SampleTime, double);
78			DeclareParameter(ResetTime, double);
79			DeclareParameter(StatusTime, double);
80			DeclareParameter(CutoffRadius, double);
81			DeclareParameter(SwitchingRadius, double);
82			DeclareParameter(Dielectric, double);
83			DeclareParameter(TempSet, bool);
84			DeclareParameter(ThermalTime, double);
85			DeclareParameter(MixingRule, std::string);
86			DeclareParameter(UsePeriodicBoundaryConditions, bool);
87			DeclareParameter(TargetPressure, double);
88			DeclareParameter(TauThermostat, double);
89			DeclareParameter(TauBarostat, double);
90			DeclareParameter(ZconsTime, double);
91			DeclareParameter(NZconstraints, int);
92			DeclareParameter(ZconsTol, double);
93			DeclareParameter(ZconsForcePolicy, std::string);
94			DeclareParameter(Seed, int);
95			DeclareParameter(UseInitalTime, bool);
96			DeclareParameter(UseIntialExtendedSystemState, bool);
97			DeclareParameter(OrthoBoxTolerance, double);
98			DeclareParameter(Minimizer, std::string);
99			DeclareParameter(MinimizerMaxIter, double);
100			DeclareParameter(MinimizerWriteFrq, int);
101			DeclareParameter(MinimizerStepSize, double);
102			DeclareParameter(MinimizerFTol, double);
103			DeclareParameter(MinimizerGTol, double);
104			DeclareParameter(MinimizerLSTol, double);
105			DeclareParameter(MinimizerLSMaxIter, int);
106			DeclareParameter(ZconsGap, double);
107			DeclareParameter(ZconsFixtime, double);
108			DeclareParameter(ZconsUsingSMD, bool);
109			DeclareParameter(UseSolidThermInt, bool);
110			DeclareParameter(UseLiquidThermInt, bool);
111			DeclareParameter(ThermodynamicIntegrationLambda, double);
112			DeclareParameter(ThermodynamicIntegrationK, double);
113			DeclareParameter(ForceFieldVariant, std::string);
114			DeclareParameter(ForceFieldFileName, std::string);
115			DeclareParameter(ThermIntDistSpringConst, double);
116			DeclareParameter(ThermIntThetaSpringConst, double);
117			DeclareParameter(ThermIntOmegaSpringConst, double);
118			DeclareParameter(SurfaceTension, double);
119			DeclareParameter(PrintPressureTensor, bool);
120			DeclareParameter(ElectrostaticSummationMethod, std::string);
121	chrisfen	716	DeclareParameter(ElectrostaticScreeningMethod, std::string);
122	tim	665	DeclareParameter(DampingAlpha, double);
123			DeclareParameter(CutoffPolicy, std::string);
124	chrisfen	726	DeclareParameter(SwitchingFunctionType, std::string);
125	tim	665	DeclareParameter(CompressDumpFile, bool);
126	chrisfen	726	DeclareParameter(OutputForceVector, bool);
127	tim	665	DeclareParameter(SkinThickness, double);
128			DeclareParameter(StatFileFormat, std::string);
129
130			private:
131			typedef std::map<std::string, ParameterBase*> ParamMap;
132			ParamMap parameters_;
133
134			Component* current_component;
135			Component** components; // the array of components
136
137			ZconStamp* current_zConstraint;
138			ZconStamp** zConstraints; // the array of zConstraints
139
140			char* checkMe();
141
142			public:
143			int newComponent( event* the_event );
144			int componentAssign( event* the_event );
145			int componentEnd( event* the_event );
146
147			int newZconstraint( event* the_event );
148			int zConstraintAssign( event* the_event );
149			int zConstraintEnd( event* the_event );
150	gezelter	2
151	tim	665	int globalAssign( event* the_event );
152			int globalEnd( event* the_event );
153
154			ZconStamp** getZconStamp() {return zConstraints;}
155			Component** getComponents() {return components;}
156	gezelter	2	};
157	tim	665	#endif
158	gezelter	2