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#ifndef __GLOBALS_H__ |
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#define __GLOBALS_H__ |
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#include <iostream> |
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#include <cstdlib> |
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#include <vector> |
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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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|
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using namespace std; |
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|
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class Globals{ |
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|
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public: |
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|
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Globals(); |
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~Globals(); |
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|
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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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char* getForceField( void ) { return force_field; } |
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int getNComponents( void ) { return n_components; } |
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double getTargetTemp( void ) { return target_temp; } |
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double getTargetPressure( void ) { return target_pressure; } |
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double getQmass( void ) { return q_mass; } |
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double getTauThermostat( void ) { return tau_thermostat; } |
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double getTauBarostat( void ) { return tau_barostat; } |
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char* getEnsemble( void ) { return ensemble; } |
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double getDt( void ) { return dt; } |
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double getRunTime( void ) { return run_time; } |
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int getNzConstraints( void ) { return n_zConstraints; } |
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char* getInitialConfig( void ) { return initial_config; } |
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char* getFinalConfig( void ) { return final_config; } |
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int getNMol( void ) { return n_mol; } |
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double getDensity( void ) { return density; } |
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double getBox( void ) { return box; } |
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double getBoxX( void ) { return box_x; } |
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double getBoxY( void ) { return box_y; } |
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double getBoxZ( void ) { return box_z; } |
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double getSampleTime( void ) { return sample_time; } |
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double getStatusTime( void ) { return status_time; } |
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double getResetTime( void ) { return resetTime; } |
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double getThermalTime( void ) { return thermal_time; } |
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double getDielectric( void ) { return dielectric; } |
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double getECR( void) { return ecr; } |
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double getEST( void) { return est; } |
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int getTempSet( void ) { return tempSet; } |
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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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char* getZconsForcePolicy(void) { return zconsForcePolicy;} |
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int getSeed(void) { return seed;} |
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short int haveInitialConfig( void ) { return have_initial_config; } |
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short int haveFinalConfig( void ) { return have_final_config; } |
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short int haveNMol( void ) { return have_n_mol; } |
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short int haveDensity( void ) { return have_density; } |
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short int haveBox( void ) { return have_box; } |
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short int haveBoxX( void ) { return have_box_x; } |
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short int haveBoxY( void ) { return have_box_y; } |
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short int haveBoxZ( void ) { return have_box_z; } |
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short int haveSampleTime( void ) { return have_sample_time; } |
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short int haveResetTime( void ) { return have_reset_time; } |
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short int haveStatusTime( void ) { return have_status_time; } |
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short int haveThermalTime( void ) { return have_thermal_time; } |
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short int haveECR( void ) { return have_ecr; } |
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short int haveEST( void ) { return have_est; } |
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short int haveDielectric( void ) { return have_dielectric; } |
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short int haveTempSet( void ) { return have_tempSet; } |
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short int haveTargetPressure( void ){ return have_target_pressure; } |
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short int haveQmass( void ) { return have_q_mass; } |
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short int haveTauThermostat( void ) { return have_tau_thermostat;} |
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short int haveTauBarostat( void ) { return have_tau_barostat;} |
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short int haveZconstraintTime(void) { return have_zcons_time; } |
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short int haveZconstraints( void ) { return have_zConstraints;} |
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short int haveZconsTol(void) {return have_zcons_tol;} |
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short int haveZconsForcePolicy(void) { return have_zcons_force_policy;} |
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short int haveSeed(void) { return have_seed;} |
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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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|
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private: |
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|
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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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char* checkMe( void ); |
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Component* current_component; |
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Component** components; // the array of components |
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ZconStamp* current_zConstraint; |
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ZconStamp** zConstraints; // the array of zConstraints |
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char force_field[100]; |
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int n_components; |
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int n_zConstraints; |
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double target_temp; |
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double target_pressure; |
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char ensemble[100]; |
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char mixingRule[100]; |
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double dt; |
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double run_time; |
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char initial_config[120]; |
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char final_config[120]; |
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int n_mol; |
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double density; |
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double box; |
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double box_x, box_y, box_z; |
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double sample_time; |
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double status_time; |
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double resetTime; |
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double thermal_time; |
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double ecr; |
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double est; |
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double dielectric; |
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int tempSet; |
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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 zcons_time; |
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double zcons_tol; |
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char zconsForcePolicy[100]; |
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int seed; |
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|
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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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// optional arguments |
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short int have_initial_config, have_final_config, have_n_mol; |
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short int have_density, have_box, have_box_x, have_box_y, have_box_z; |
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short int have_sample_time, have_status_time, have_ecr, have_dielectric; |
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short int have_tempSet, have_thermal_time, have_est, have_q_mass; |
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short int have_tau_thermostat, have_tau_barostat; |
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short int have_zcons_time, have_zConstraints, have_n_zConstraints; |
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short int have_zcons_tol, have_seed; |
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short int have_zcons_force_policy, have_reset_time; |
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}; |
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#endif |
