| 1 |
#ifndef __GLOBALS_H__ |
| 2 |
#define __GLOBALS_H__ |
| 3 |
|
| 4 |
#include <cstdlib> |
| 5 |
|
| 6 |
#include "BASS_interface.h" |
| 7 |
#include "Component.hpp" |
| 8 |
#include "LinkedCommand.hpp" |
| 9 |
#include "MakeStamps.hpp" |
| 10 |
|
| 11 |
class Globals{ |
| 12 |
|
| 13 |
public: |
| 14 |
|
| 15 |
Globals(); |
| 16 |
~Globals(); |
| 17 |
|
| 18 |
int newComponent( event* the_event ); |
| 19 |
int componentAssign( event* the_event ); |
| 20 |
int componentStartIndex( event* the_event ); |
| 21 |
int componentEnd( event* the_event ); |
| 22 |
|
| 23 |
int globalAssign( event* the_event ); |
| 24 |
int globalEnd( event* the_event ); |
| 25 |
|
| 26 |
char* getForceField( void ) { return force_field; } |
| 27 |
int getNComponents( void ) { return n_components; } |
| 28 |
double getTargetTemp( void ) { return target_temp; } |
| 29 |
double getTargetPressure( void ) { return target_pressure; } |
| 30 |
double getQmass( void ) { return q_mass; } |
| 31 |
double getTauThermostat( void ) { return tau_thermostat; } |
| 32 |
double getTauBarostat( void ) { return tau_barostat; } |
| 33 |
char* getEnsemble( void ) { return ensemble; } |
| 34 |
double getDt( void ) { return dt; } |
| 35 |
double getRunTime( void ) { return run_time; } |
| 36 |
|
| 37 |
char* getInitialConfig( void ) { return initial_config; } |
| 38 |
char* getFinalConfig( void ) { return final_config; } |
| 39 |
int getNMol( void ) { return n_mol; } |
| 40 |
double getDensity( void ) { return density; } |
| 41 |
double getBox( void ) { return box; } |
| 42 |
double getBoxX( void ) { return box_x; } |
| 43 |
double getBoxY( void ) { return box_y; } |
| 44 |
double getBoxZ( void ) { return box_z; } |
| 45 |
double getSampleTime( void ) { return sample_time; } |
| 46 |
double getStatusTime( void ) { return status_time; } |
| 47 |
double getThermalTime( void ) { return thermal_time; } |
| 48 |
double getDielectric( void ) { return dielectric; } |
| 49 |
double getECR( void) { return ecr; } |
| 50 |
double getEST( void) { return est; } |
| 51 |
int getTempSet( void ) { return tempSet; } |
| 52 |
int getPBC( void ) { return usePBC;} |
| 53 |
int getUseRF( void ) { return useRF;} |
| 54 |
char* getMixingRule( void) { return mixingRule;} |
| 55 |
|
| 56 |
short int haveInitialConfig( void ) { return have_initial_config; } |
| 57 |
short int haveFinalConfig( void ) { return have_final_config; } |
| 58 |
short int haveNMol( void ) { return have_n_mol; } |
| 59 |
short int haveDensity( void ) { return have_density; } |
| 60 |
short int haveBox( void ) { return have_box; } |
| 61 |
short int haveBoxX( void ) { return have_box_x; } |
| 62 |
short int haveBoxY( void ) { return have_box_y; } |
| 63 |
short int haveBoxZ( void ) { return have_box_z; } |
| 64 |
short int haveSampleTime( void ) { return have_sample_time; } |
| 65 |
short int haveStatusTime( void ) { return have_status_time; } |
| 66 |
short int haveThermalTime( void ) { return have_thermal_time; } |
| 67 |
short int haveECR( void ) { return have_ecr; } |
| 68 |
short int haveEST( void ) { return have_est; } |
| 69 |
short int haveDielectric( void ) { return have_dielectric; } |
| 70 |
short int haveTempSet( void ) { return have_tempSet; } |
| 71 |
short int haveTargetPressure( void ){ return have_target_pressure; } |
| 72 |
short int haveQmass( void ) { return have_q_mass; } |
| 73 |
short int haveTauThermostat( void ) { return have_tau_thermostat;} |
| 74 |
short int haveTauBarostat( void ) { return have_tau_barostat;} |
| 75 |
|
| 76 |
/* other accessors */ |
| 77 |
Component** getComponents( void ) { return components; } |
| 78 |
|
| 79 |
private: |
| 80 |
|
| 81 |
static const int hash_size = 23; |
| 82 |
static const int hash_shift = 4; |
| 83 |
int hash( char* text ); |
| 84 |
void addHash( char* text, int token ); |
| 85 |
LinkedCommand** command_table; |
| 86 |
|
| 87 |
char* checkMe( void ); |
| 88 |
|
| 89 |
Component* current_component; |
| 90 |
Component** components; // the array of components |
| 91 |
char force_field[100]; |
| 92 |
int n_components; |
| 93 |
double target_temp; |
| 94 |
double target_pressure; |
| 95 |
char ensemble[100]; |
| 96 |
char mixingRule[100]; |
| 97 |
double dt; |
| 98 |
double run_time; |
| 99 |
char initial_config[120]; |
| 100 |
char final_config[120]; |
| 101 |
int n_mol; |
| 102 |
double density; |
| 103 |
double box; |
| 104 |
double box_x, box_y, box_z; |
| 105 |
double sample_time; |
| 106 |
double status_time; |
| 107 |
double thermal_time; |
| 108 |
double ecr; |
| 109 |
double est; |
| 110 |
double dielectric; |
| 111 |
int tempSet; |
| 112 |
int usePBC; |
| 113 |
int useRF; |
| 114 |
double q_mass; |
| 115 |
double tau_thermostat; |
| 116 |
double tau_barostat; |
| 117 |
|
| 118 |
//required arguments |
| 119 |
short int have_force_field, have_n_components, have_target_temp; |
| 120 |
short int have_target_pressure, have_ensemble, have_dt, have_run_time; |
| 121 |
|
| 122 |
// optional arguments |
| 123 |
short int have_initial_config, have_final_config, have_n_mol; |
| 124 |
short int have_density, have_box, have_box_x, have_box_y, have_box_z; |
| 125 |
short int have_sample_time, have_status_time, have_ecr, have_dielectric; |
| 126 |
short int have_tempSet, have_thermal_time, have_est, have_q_mass; |
| 127 |
short int have_tau_thermostat, have_tau_barostat; |
| 128 |
|
| 129 |
|
| 130 |
}; |
| 131 |
|
| 132 |
#endif |
