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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 "io/BASS_interface.h" |
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#include "types/Component.hpp" |
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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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int getMinLSMaxIter(void) { return minimizer_ls_maxiteration; } |
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int getUseSolidThermInt(void) { return useSolidThermInt; } |
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int getUseLiquidThermInt(void) { return useLiquidThermInt; } |
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double getThermIntLambda(void) { return thermodynamic_integration_lambda; } |
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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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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 haveMinLSTol(void) { return have_minimizer_ls_tol; } |
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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 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 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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/* 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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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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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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//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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}; |
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#endif |
