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#ifndef __GLOBALS_H__ |
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#define __GLOBALS_H__ |
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#include <cstdlib> |
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#include <iostream> |
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#include <stdlib.h> |
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#include <vector> |
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#include "BASS_interface.h" |
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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 getUseInitTime( void ) { return useInitTime; } |
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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 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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double getZconsGap(void) {return zcons_gap;} |
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double getZconsFixtime(void) {return zcons_fixtime;} |
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int getZconsUsingSMD(void) {return zcons_using_smd;} |
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int getSeed(void) { return seed;} |
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double getLJrcut(void) { return LJrcut;} |
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char* getMinimizer(void) { return minimizer_name;} |
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int getMinMaxIter(void) {return minimizer_maxiteration;} |
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int getMinWriteFrq(void) {return minimizer_writefrq;} |
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double getMinStepSize(void) {return minimizer_stepsize;} |
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double getMinFTol(void) {return minimizer_ftol;} |
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double getMinGTol(void) {return minimizer_gtol;} |
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double getMinLSTol(void) {return minimizer_ls_tol;} |
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int getMinLSMaxIter(void) {return minimizer_ls_maxiteration;} |
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int getUseMolecularCutoffs( void ) {return useMolecularCutoffs;} |
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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 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 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_zcon_time; } |
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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 haveZConsGap(void) {return have_zcons_gap;} |
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short int haveZConsFixTime(void) {return have_zcons_fixtime;} |
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short int haveZConsUsingSMD(void) {return have_zcons_using_smd;} |
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short int haveSeed(void) { return have_seed;} |
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short int haveLJrcut(void) { return have_ljrcut;} |
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short int haveMinimizer(void) { return have_minimizer;} |
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short int haveMinMaxIter(void) {return have_minimizer_maxiteration;} |
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short int haveMinWriteFrq(void) {return have_minimizer_writefrq;} |
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short int haveMinStepSize(void) {return have_minimizer_stepsize;} |
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short int haveMinFTol(void) {return have_minimizer_ftol;} |
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short int haveMinGTol(void) {return have_minimizer_gtol;} |
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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 haveUseMolecularCutoffs(void) {return have_use_molecular_cutoffs;} |
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/* other accessors */ |
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Component** getComponents( void ) { return components; } |
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ZconStamp** getZconstraints( void ) { return zConstraints; } |
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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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static const int hash_size = 23; |
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static const int hash_shift = 4; |
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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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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 orthoBoxTolerance; |
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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 useInitTime; |
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int useInitXSstate; |
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int usePBC; |
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int useRF; |
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int useMolecularCutoffs; |
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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_time; |
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double zcons_tol; |
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char zconsForcePolicy[100]; |
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double zcons_gap; |
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double zcons_fixtime; |
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int zcons_using_smd; |
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int seed; |
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double LJrcut; |
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char minimizer_name[100]; |
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int minimizer_maxiteration; |
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int minimizer_writefrq; |
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double minimizer_stepsize; |
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double minimizer_ftol; |
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double minimizer_gtol; |
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double minimizer_ls_tol; |
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int minimizer_ls_maxiteration; |
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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_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_zcon_time, have_zConstraints, have_n_zConstraints; |
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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, have_ljrcut; |
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short int have_zcons_force_policy, have_reset_time; |
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short int have_zcons_gap, have_zcons_fixtime; |
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short int have_zcons_using_smd; |
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short int have_minimizer, have_minimizer_maxiteration; |
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short int have_minimizer_writefrq, have_minimizer_stepsize; |
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short int have_minimizer_ftol, have_minimizer_gtol; |
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short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration; |
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short int have_use_molecular_cutoffs; |
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}; |
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#endif |