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#ifndef __GLOBALS_H__ |
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#define __GLOBALS_H__ |
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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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#include <iostream> |
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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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#include "BASS_interface.h" |
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#include "Component.hpp" |
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#include "LinkedCommand.hpp" |
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#include "MakeStamps.hpp" |
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#include "ZconStamp.hpp" |
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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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using namespace std; |
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/** |
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* @class Globals Globals.hpp "io/Globals.hpp" |
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* @brief parsing and storing global parameters for simulation |
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* @todo need refactorying |
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*/ |
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class Globals{ |
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public: |
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public: |
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Globals(); |
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~Globals(); |
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int getUseInitXSstate( void ) { return useInitXSstate; } |
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double getOrthoBoxTolerance(void) { return orthoBoxTolerance; } |
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int getPBC( void ) { return usePBC; } |
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int getUseRF( void ) { return useRF; } |
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char* getMixingRule( void) { return mixingRule; } |
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double getZconsTime(void) { return zcons_time; } |
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double getZconsTol(void) { return zcons_tol; } |
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double getThermIntLambda(void) { return thermodynamic_integration_lambda; } |
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double getThermIntK(void) { return thermodynamic_integration_k; } |
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char* getForceFieldVariant( void ) { return forcefield_variant; } |
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char* getForceFieldFileName() { return forcefield_filename; } |
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double getDistSpringConst(void) { return therm_int_dist_spring; } |
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double getThetaSpringConst(void) { return therm_int_theta_spring; } |
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double getOmegaSpringConst(void) { return therm_int_omega_spring; } |
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double getSurfaceTension(void) { return surface_tension; } |
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bool getPrintPressureTensor(void) { return print_pressure_tensor;} |
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char* getElectrostaticSummationMethod(void) { return electrostaticSummationMethod; } |
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double getDampingAlpha(void) { return dampingAlpha; } |
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char* getCutoffPolicy(void) { return cutoffPolicy; } |
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bool getCompressDumpFile(void) { return compressDumpFile;} |
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short int haveDt( void ) { return have_dt; } |
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short int haveRunTime( void ) { return have_run_time; } |
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short int haveEnsemble( void ) { return have_ensemble; } |
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short int haveMinLSMaxIter(void) { return have_minimizer_ls_maxiteration;} |
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short int haveThermIntLambda(void) { return have_thermodynamic_integration_lambda; } |
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short int haveThermIntK(void) { return have_thermodynamic_integration_k; } |
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short int haveForceFieldVariant(void) { return have_forcefield_variant; } |
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short int haveForceFieldVariant(void) { return have_forcefield_variant; } |
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short int haveForceFieldFileName(void) { return have_forcefield_filename; } |
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short int haveDistSpringConst(void) { return have_dist_spring_constant; } |
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short int haveThetaSpringConst(void) { return have_theta_spring_constant; } |
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short int haveOmegaSpringConst(void) { return have_omega_spring_constant; } |
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short int haveSurfaceTension(void) { return have_surface_tension; } |
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short int havePrintPressureTensor(void) {return have_print_pressure_tensor;} |
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short int haveElectrostaticSummationMethod(void) {return have_electro_sum_method;} |
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short int haveDampingAlpha(void) { return have_damping_alpha; } |
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short int haveCutoffPolicy(void) { return have_cutoff_policy; } |
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short int haveCompressDumpfile(void) { return have_compress_dumpfile; } |
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/* other accessors */ |
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Component** getComponents( void ) { return components; } |
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ZconStamp** getZconStamp( void ) { return zConstraints; } |
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private: |
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private: |
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int hash_size; |
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int hash_shift; |
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int hash( char* text ); |
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void addHash( char* text, int token ); |
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LinkedCommand** command_table; |
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typedef std::map<std::string, int> CommandMapType; |
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CommandMapType command_table; |
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char* checkMe( void ); |
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int useInitTime; |
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int useInitXSstate; |
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int usePBC; |
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int useRF; |
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double q_mass; |
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double tau_thermostat; |
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double tau_barostat; |
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double thermodynamic_integration_lambda; |
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double thermodynamic_integration_k; |
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char forcefield_variant[100]; |
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char forcefield_filename[100]; |
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double therm_int_dist_spring; |
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double therm_int_theta_spring; |
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double therm_int_omega_spring; |
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double surface_tension; |
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bool print_pressure_tensor; |
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char electrostaticSummationMethod[100]; |
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double dampingAlpha; |
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char cutoffPolicy[100]; |
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bool compressDumpFile; |
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//required arguments |
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short int have_force_field, have_n_components, have_target_temp; |
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short int have_target_pressure, have_ensemble, have_dt, have_run_time; |
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short int have_thermodynamic_integration_lambda; |
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short int have_thermodynamic_integration_k; |
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short int have_forcefield_variant; |
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short int have_forcefield_filename; |
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short int have_dist_spring_constant; |
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short int have_theta_spring_constant; |
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short int have_omega_spring_constant; |
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short int have_surface_tension; |
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short int have_print_pressure_tensor; |
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short int have_electro_sum_method; |
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short int have_damping_alpha; |
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short int have_cutoff_policy; |
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short int have_compress_dumpfile; |
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}; |
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#endif |
