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root/OpenMD/branches/development/src/io/Globals.hpp
Revision: 1126
Committed: Fri Apr 6 21:53:43 2007 UTC (18 years, 1 month ago) by gezelter
Original Path: trunk/src/io/Globals.hpp
File size: 6450 byte(s)
Log Message: 
Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...

File Contents

# 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 "types/Component.hpp"
53 tim 770 #include "types/ZconsStamp.hpp"
54     #include "types/MoleculeStamp.hpp"
55 chuckv 748 #include "utils/ParameterManager.hpp"
56 gezelter 2
57 tim 770 namespace oopse {
58     class Globals : public DataHolder {
59 tim 665 public:
60     Globals();
61 tim 770 virtual ~Globals();
62 tim 665
63     DeclareParameter(ForceField, std::string);
64 tim 963 DeclareParameter(TargetTemp, RealType);
65 tim 665 DeclareParameter(Ensemble, std::string);
66 tim 963 DeclareParameter(Dt, RealType);
67     DeclareParameter(RunTime, RealType);
68 tim 665 DeclareParameter(FinalConfig, std::string);
69 tim 963 DeclareParameter(SampleTime, RealType);
70     DeclareParameter(ResetTime, RealType);
71     DeclareParameter(StatusTime, RealType);
72     DeclareParameter(CutoffRadius, RealType);
73     DeclareParameter(SwitchingRadius, RealType);
74 tim 665 DeclareParameter(TempSet, bool);
75 tim 963 DeclareParameter(ThermalTime, RealType);
76 tim 665 DeclareParameter(UsePeriodicBoundaryConditions, bool);
77 tim 963 DeclareParameter(TargetPressure, RealType);
78 gezelter 1126 DeclareParameter(UseAtomicVirial, bool);
79 tim 963 DeclareParameter(TauThermostat, RealType);
80     DeclareParameter(TauBarostat, RealType);
81     DeclareParameter(ZconsTime, RealType);
82     DeclareParameter(ZconsTol, RealType);
83 tim 665 DeclareParameter(ZconsForcePolicy, std::string);
84     DeclareParameter(Seed, int);
85     DeclareParameter(UseInitalTime, bool);
86     DeclareParameter(UseIntialExtendedSystemState, bool);
87 tim 963 DeclareParameter(OrthoBoxTolerance, RealType);
88 tim 665 DeclareParameter(Minimizer, std::string);
89 tim 963 DeclareParameter(MinimizerMaxIter, RealType);
90 tim 665 DeclareParameter(MinimizerWriteFrq, int);
91 tim 963 DeclareParameter(MinimizerStepSize, RealType);
92     DeclareParameter(MinimizerFTol, RealType);
93     DeclareParameter(MinimizerGTol, RealType);
94     DeclareParameter(MinimizerLSTol, RealType);
95 tim 665 DeclareParameter(MinimizerLSMaxIter, int);
96 tim 963 DeclareParameter(ZconsGap, RealType);
97     DeclareParameter(ZconsFixtime, RealType);
98 tim 665 DeclareParameter(ZconsUsingSMD, bool);
99     DeclareParameter(UseSolidThermInt, bool);
100     DeclareParameter(UseLiquidThermInt, bool);
101 tim 963 DeclareParameter(ThermodynamicIntegrationLambda, RealType);
102     DeclareParameter(ThermodynamicIntegrationK, RealType);
103 tim 665 DeclareParameter(ForceFieldVariant, std::string);
104     DeclareParameter(ForceFieldFileName, std::string);
105 tim 963 DeclareParameter(ThermIntDistSpringConst, RealType);
106     DeclareParameter(ThermIntThetaSpringConst, RealType);
107     DeclareParameter(ThermIntOmegaSpringConst, RealType);
108     DeclareParameter(SurfaceTension, RealType);
109 tim 665 DeclareParameter(PrintPressureTensor, bool);
110     DeclareParameter(ElectrostaticSummationMethod, std::string);
111 chrisfen 716 DeclareParameter(ElectrostaticScreeningMethod, std::string);
112 tim 963 DeclareParameter(DampingAlpha, RealType);
113 chrisfen 1050 DeclareParameter(Dielectric, RealType);
114 tim 665 DeclareParameter(CutoffPolicy, std::string);
115 chrisfen 726 DeclareParameter(SwitchingFunctionType, std::string);
116 tim 665 DeclareParameter(CompressDumpFile, bool);
117 chrisfen 726 DeclareParameter(OutputForceVector, bool);
118 tim 963 DeclareParameter(SkinThickness, RealType);
119 tim 665 DeclareParameter(StatFileFormat, std::string);
120 tim 895 DeclareParameter(HydroPropFile, std::string);
121 tim 963 DeclareParameter(Viscosity, RealType);
122     DeclareParameter(BeadSize, RealType);
123 gezelter 945 DeclareParameter(UseSphericalBoundaryConditions, bool);
124 tim 963 DeclareParameter(FrozenBufferRadius, RealType);
125     DeclareParameter(LangevinBufferRadius, RealType);
126 chrisfen 998 DeclareParameter(AccumulateBoxDipole, bool);
127 chuckv 1095 DeclareParameter(NeighborListNeighbors,int);
128     DeclareParameter(TempDepViscosityA,RealType);
129     DeclareParameter(TempDepViscosityB,RealType);
130     DeclareParameter(TempDepViscosityC,RealType);
131     DeclareParameter(TempDepViscosityD,RealType);
132    
133 tim 770 public:
134     bool addComponent(Component* comp);
135     bool addZConsStamp(ZConsStamp* zcons);
136     bool addMoleculeStamp(MoleculeStamp* molStamp);
137     int getNComponents() {return components_.size();}
138     std::vector<Component*> getComponents() {return components_;}
139     Component* getComponentAt(int index) {return components_.at(index);}
140 tim 665
141 tim 770 int getNZconsStamps() {return zconstraints_.size();}
142     std::vector<ZConsStamp*> getZconsStamps() {return zconstraints_;}
143     ZConsStamp* getZconsStampAt(int index) {return zconstraints_.at(index);}
144 tim 665
145 tim 770 virtual void validate();
146     private:
147 tim 895
148 tim 770 std::vector<Component*> components_;
149     std::vector<ZConsStamp*> zconstraints_;
150     std::map<std::string, MoleculeStamp*> moleculeStamps_;
151 tim 665
152 gezelter 2 };
153 tim 770 }
154 tim 665 #endif
155 gezelter 2