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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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|
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#ifndef IO_GLOBALS_HPP |
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#define IO_GLOBALS_HPP |
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|
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#include <iostream> |
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|
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#include <stdlib.h> |
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#include <vector> |
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#include <string> |
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#include <map> |
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|
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#include "io/BASS_interface.h" |
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#include "types/Component.hpp" |
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#include "types/MakeStamps.hpp" |
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#include "types/ZconStamp.hpp" |
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|
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#include "utils/ParameterManager.hpp" |
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|
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class Globals { |
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public: |
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Globals(); |
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|
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DeclareParameter(ForceField, std::string); |
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DeclareParameter(NComponents, int); |
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DeclareParameter(TargetTemp, double); |
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DeclareParameter(Ensemble, std::string); |
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DeclareParameter(Dt, double); |
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DeclareParameter(RunTime, double); |
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DeclareParameter(InitialConfig, std::string); |
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DeclareParameter(FinalConfig, std::string); |
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DeclareParameter(NMol, int); |
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DeclareParameter(Density, double); |
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DeclareParameter(Box, double); |
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DeclareParameter(BoxX, double); |
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DeclareParameter(BoxY, double); |
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DeclareParameter(BoxZ, double); |
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DeclareParameter(SampleTime, double); |
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DeclareParameter(ResetTime, double); |
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DeclareParameter(StatusTime, double); |
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DeclareParameter(CutoffRadius, double); |
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DeclareParameter(SwitchingRadius, double); |
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DeclareParameter(Dielectric, double); |
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DeclareParameter(TempSet, bool); |
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DeclareParameter(ThermalTime, double); |
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DeclareParameter(MixingRule, std::string); |
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DeclareParameter(UsePeriodicBoundaryConditions, bool); |
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DeclareParameter(TargetPressure, double); |
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DeclareParameter(TauThermostat, double); |
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DeclareParameter(TauBarostat, double); |
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DeclareParameter(ZconsTime, double); |
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DeclareParameter(NZconstraints, int); |
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DeclareParameter(ZconsTol, double); |
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DeclareParameter(ZconsForcePolicy, std::string); |
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DeclareParameter(Seed, int); |
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DeclareParameter(UseInitalTime, bool); |
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DeclareParameter(UseIntialExtendedSystemState, bool); |
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DeclareParameter(OrthoBoxTolerance, double); |
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DeclareParameter(Minimizer, std::string); |
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DeclareParameter(MinimizerMaxIter, double); |
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DeclareParameter(MinimizerWriteFrq, int); |
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DeclareParameter(MinimizerStepSize, double); |
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DeclareParameter(MinimizerFTol, double); |
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DeclareParameter(MinimizerGTol, double); |
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DeclareParameter(MinimizerLSTol, double); |
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DeclareParameter(MinimizerLSMaxIter, int); |
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DeclareParameter(ZconsGap, double); |
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DeclareParameter(ZconsFixtime, double); |
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DeclareParameter(ZconsUsingSMD, bool); |
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DeclareParameter(UseSolidThermInt, bool); |
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DeclareParameter(UseLiquidThermInt, bool); |
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DeclareParameter(ThermodynamicIntegrationLambda, double); |
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DeclareParameter(ThermodynamicIntegrationK, double); |
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DeclareParameter(ForceFieldVariant, std::string); |
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DeclareParameter(ForceFieldFileName, std::string); |
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DeclareParameter(ThermIntDistSpringConst, double); |
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DeclareParameter(ThermIntThetaSpringConst, double); |
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DeclareParameter(ThermIntOmegaSpringConst, double); |
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DeclareParameter(SurfaceTension, double); |
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DeclareParameter(PrintPressureTensor, bool); |
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DeclareParameter(ElectrostaticSummationMethod, std::string); |
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DeclareParameter(ElectrostaticScreeningMethod, std::string); |
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DeclareParameter(DampingAlpha, double); |
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DeclareParameter(CutoffPolicy, std::string); |
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DeclareParameter(SwitchingFunctionType, std::string); |
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DeclareParameter(CompressDumpFile, bool); |
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DeclareParameter(OutputForceVector, bool); |
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DeclareParameter(SkinThickness, double); |
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DeclareParameter(StatFileFormat, std::string); |
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|
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private: |
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typedef std::map<std::string, ParameterBase*> ParamMap; |
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ParamMap parameters_; |
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|
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Component* current_component; |
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Component** components; // the array of components |
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|
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ZconStamp* current_zConstraint; |
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ZconStamp** zConstraints; // the array of zConstraints |
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|
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char* checkMe(); |
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|
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public: |
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int newComponent( event* the_event ); |
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int componentAssign( event* the_event ); |
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int componentEnd( event* the_event ); |
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|
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int newZconstraint( event* the_event ); |
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int zConstraintAssign( event* the_event ); |
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int zConstraintEnd( event* the_event ); |
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|
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int globalAssign( event* the_event ); |
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int globalEnd( event* the_event ); |
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|
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ZconStamp** getZconStamp() {return zConstraints;} |
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Component** getComponents() {return components;} |
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}; |
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#endif |
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|
