| 1 |
#ifndef __GLOBALS_H__ |
| 2 |
#define __GLOBALS_H__ |
| 3 |
|
| 4 |
#include <iostream> |
| 5 |
|
| 6 |
#include <stdlib.h> |
| 7 |
#include <vector> |
| 8 |
|
| 9 |
#include "BASS_interface.h" |
| 10 |
#include "Component.hpp" |
| 11 |
#include "LinkedCommand.hpp" |
| 12 |
#include "MakeStamps.hpp" |
| 13 |
#include "ZconStamp.hpp" |
| 14 |
|
| 15 |
using namespace std; |
| 16 |
|
| 17 |
class Globals{ |
| 18 |
|
| 19 |
public: |
| 20 |
|
| 21 |
Globals(); |
| 22 |
~Globals(); |
| 23 |
|
| 24 |
int newComponent( event* the_event ); |
| 25 |
int componentAssign( event* the_event ); |
| 26 |
int componentEnd( event* the_event ); |
| 27 |
|
| 28 |
int newZconstraint( event* the_event ); |
| 29 |
int zConstraintAssign( event* the_event ); |
| 30 |
int zConstraintEnd( event* the_event ); |
| 31 |
|
| 32 |
int globalAssign( event* the_event ); |
| 33 |
int globalEnd( event* the_event ); |
| 34 |
|
| 35 |
char* getForceField( void ) { return force_field; } |
| 36 |
int getNComponents( void ) { return n_components; } |
| 37 |
double getTargetTemp( void ) { return target_temp; } |
| 38 |
double getTargetPressure( void ) { return target_pressure; } |
| 39 |
double getQmass( void ) { return q_mass; } |
| 40 |
double getTauThermostat( void ) { return tau_thermostat; } |
| 41 |
double getTauBarostat( void ) { return tau_barostat; } |
| 42 |
char* getEnsemble( void ) { return ensemble; } |
| 43 |
double getDt( void ) { return dt; } |
| 44 |
double getRunTime( void ) { return run_time; } |
| 45 |
|
| 46 |
int getNzConstraints( void ) { return n_zConstraints; } |
| 47 |
char* getInitialConfig( void ) { return initial_config; } |
| 48 |
char* getFinalConfig( void ) { return final_config; } |
| 49 |
int getNMol( void ) { return n_mol; } |
| 50 |
double getDensity( void ) { return density; } |
| 51 |
double getBox( void ) { return box; } |
| 52 |
double getBoxX( void ) { return box_x; } |
| 53 |
double getBoxY( void ) { return box_y; } |
| 54 |
double getBoxZ( void ) { return box_z; } |
| 55 |
double getSampleTime( void ) { return sample_time; } |
| 56 |
double getStatusTime( void ) { return status_time; } |
| 57 |
double getResetTime( void ) { return resetTime; } |
| 58 |
double getThermalTime( void ) { return thermal_time; } |
| 59 |
double getDielectric( void ) { return dielectric; } |
| 60 |
double getRcut( void ) { return rcut; } |
| 61 |
double getRsw( void ) { return rsw; } |
| 62 |
int getTempSet( void ) { return tempSet; } |
| 63 |
int getUseInitTime( void ) { return useInitTime; } |
| 64 |
int getUseInitXSstate( void ) { return useInitXSstate; } |
| 65 |
double getOrthoBoxTolerance(void) { return orthoBoxTolerance; } |
| 66 |
int getPBC( void ) { return usePBC; } |
| 67 |
int getUseRF( void ) { return useRF; } |
| 68 |
char* getMixingRule( void) { return mixingRule; } |
| 69 |
double getZconsTime(void) { return zcons_time; } |
| 70 |
double getZconsTol(void) { return zcons_tol; } |
| 71 |
char* getZconsForcePolicy(void) { return zconsForcePolicy; } |
| 72 |
double getZconsGap(void) { return zcons_gap; } |
| 73 |
double getZconsFixtime(void) { return zcons_fixtime; } |
| 74 |
int getZconsUsingSMD(void) { return zcons_using_smd; } |
| 75 |
int getSeed(void) { return seed; } |
| 76 |
char* getMinimizer(void) { return minimizer_name; } |
| 77 |
int getMinMaxIter(void) { return minimizer_maxiteration; } |
| 78 |
int getMinWriteFrq(void) { return minimizer_writefrq; } |
| 79 |
double getMinStepSize(void) { return minimizer_stepsize; } |
| 80 |
double getMinFTol(void) { return minimizer_ftol; } |
| 81 |
double getMinGTol(void) { return minimizer_gtol; } |
| 82 |
double getMinLSTol(void) { return minimizer_ls_tol; } |
| 83 |
int getMinLSMaxIter(void) { return minimizer_ls_maxiteration; } |
| 84 |
int getUseSolidThermInt(void) { return useSolidThermInt; } |
| 85 |
int getUseLiquidThermInt(void) { return useLiquidThermInt; } |
| 86 |
double getThermIntLambda(void) { return thermodynamic_integration_lambda; } |
| 87 |
double getThermIntK(void) { return thermodynamic_integration_k; } |
| 88 |
|
| 89 |
short int haveInitialConfig( void ) { return have_initial_config; } |
| 90 |
short int haveFinalConfig( void ) { return have_final_config; } |
| 91 |
short int haveNMol( void ) { return have_n_mol; } |
| 92 |
short int haveDensity( void ) { return have_density; } |
| 93 |
short int haveBox( void ) { return have_box; } |
| 94 |
short int haveBoxX( void ) { return have_box_x; } |
| 95 |
short int haveBoxY( void ) { return have_box_y; } |
| 96 |
short int haveBoxZ( void ) { return have_box_z; } |
| 97 |
short int haveSampleTime( void ) { return have_sample_time; } |
| 98 |
short int haveResetTime( void ) { return have_reset_time; } |
| 99 |
short int haveStatusTime( void ) { return have_status_time; } |
| 100 |
short int haveThermalTime( void ) { return have_thermal_time; } |
| 101 |
short int haveRcut( void ) { return have_rcut; } |
| 102 |
short int haveRsw( void ) { return have_rsw; } |
| 103 |
short int haveDielectric( void ) { return have_dielectric; } |
| 104 |
short int haveTempSet( void ) { return have_tempSet; } |
| 105 |
short int haveTargetPressure( void ){ return have_target_pressure; } |
| 106 |
short int haveQmass( void ) { return have_q_mass; } |
| 107 |
short int haveTauThermostat( void ) { return have_tau_thermostat; } |
| 108 |
short int haveTauBarostat( void ) { return have_tau_barostat; } |
| 109 |
short int haveZconstraintTime(void) { return have_zcons_time; } |
| 110 |
short int haveZconstraints( void ) { return have_zConstraints; } |
| 111 |
short int haveZconsTol(void) { return have_zcons_tol; } |
| 112 |
short int haveZconsForcePolicy(void){ return have_zcons_force_policy; } |
| 113 |
short int haveZConsGap(void) { return have_zcons_gap; } |
| 114 |
short int haveZConsFixTime(void) { return have_zcons_fixtime; } |
| 115 |
short int haveZConsUsingSMD(void) { return have_zcons_using_smd; } |
| 116 |
short int haveSeed(void) { return have_seed; } |
| 117 |
short int haveMinimizer(void) { return have_minimizer; } |
| 118 |
short int haveMinMaxIter(void) { return have_minimizer_maxiteration; } |
| 119 |
short int haveMinWriteFrq(void) { return have_minimizer_writefrq; } |
| 120 |
short int haveMinStepSize(void) { return have_minimizer_stepsize; } |
| 121 |
short int haveMinFTol(void) { return have_minimizer_ftol; } |
| 122 |
short int haveMinGTol(void) { return have_minimizer_gtol; } |
| 123 |
short int haveMinLSTol(void) { return have_minimizer_ls_tol; } |
| 124 |
short int haveMinLSMaxIter(void) { return have_minimizer_ls_maxiteration;} |
| 125 |
short int haveThermIntLambda(void) { return have_thermodynamic_integration_lambda; } |
| 126 |
short int haveThermIntK(void) { return have_thermodynamic_integration_k; } |
| 127 |
|
| 128 |
/* other accessors */ |
| 129 |
Component** getComponents( void ) { return components; } |
| 130 |
ZconStamp** getZconStamp( void ) { return zConstraints; } |
| 131 |
|
| 132 |
private: |
| 133 |
|
| 134 |
int hash_size; |
| 135 |
int hash_shift; |
| 136 |
int hash( char* text ); |
| 137 |
void addHash( char* text, int token ); |
| 138 |
LinkedCommand** command_table; |
| 139 |
|
| 140 |
char* checkMe( void ); |
| 141 |
|
| 142 |
Component* current_component; |
| 143 |
Component** components; // the array of components |
| 144 |
|
| 145 |
ZconStamp* current_zConstraint; |
| 146 |
ZconStamp** zConstraints; // the array of zConstraints |
| 147 |
|
| 148 |
char force_field[100]; |
| 149 |
int n_components; |
| 150 |
int n_zConstraints; |
| 151 |
double target_temp; |
| 152 |
double target_pressure; |
| 153 |
char ensemble[100]; |
| 154 |
char mixingRule[100]; |
| 155 |
double dt; |
| 156 |
double run_time; |
| 157 |
char initial_config[120]; |
| 158 |
char final_config[120]; |
| 159 |
int n_mol; |
| 160 |
double density; |
| 161 |
double box; |
| 162 |
double box_x, box_y, box_z; |
| 163 |
double sample_time; |
| 164 |
double status_time; |
| 165 |
double resetTime; |
| 166 |
double orthoBoxTolerance; |
| 167 |
double thermal_time; |
| 168 |
double rcut; |
| 169 |
double rsw; |
| 170 |
double dielectric; |
| 171 |
int tempSet; |
| 172 |
int useInitTime; |
| 173 |
int useInitXSstate; |
| 174 |
int usePBC; |
| 175 |
int useRF; |
| 176 |
double q_mass; |
| 177 |
double tau_thermostat; |
| 178 |
double tau_barostat; |
| 179 |
double zcons_time; |
| 180 |
double zcons_tol; |
| 181 |
char zconsForcePolicy[100]; |
| 182 |
double zcons_gap; |
| 183 |
double zcons_fixtime; |
| 184 |
int zcons_using_smd; |
| 185 |
|
| 186 |
int seed; |
| 187 |
char minimizer_name[100]; |
| 188 |
int minimizer_maxiteration; |
| 189 |
int minimizer_writefrq; |
| 190 |
double minimizer_stepsize; |
| 191 |
double minimizer_ftol; |
| 192 |
double minimizer_gtol; |
| 193 |
double minimizer_ls_tol; |
| 194 |
int minimizer_ls_maxiteration; |
| 195 |
int useSolidThermInt; |
| 196 |
int useLiquidThermInt; |
| 197 |
double thermodynamic_integration_lambda; |
| 198 |
double thermodynamic_integration_k; |
| 199 |
|
| 200 |
//required arguments |
| 201 |
short int have_force_field, have_n_components, have_target_temp; |
| 202 |
short int have_target_pressure, have_ensemble, have_dt, have_run_time; |
| 203 |
|
| 204 |
// optional arguments |
| 205 |
short int have_initial_config, have_final_config, have_n_mol; |
| 206 |
short int have_density, have_box, have_box_x, have_box_y, have_box_z; |
| 207 |
short int have_sample_time, have_status_time, have_rcut, have_dielectric; |
| 208 |
short int have_tempSet, have_thermal_time, have_rsw, have_q_mass; |
| 209 |
short int have_tau_thermostat, have_tau_barostat; |
| 210 |
short int have_zcons_time, have_zConstraints, have_n_zConstraints; |
| 211 |
short int have_zcons_tol, have_seed; |
| 212 |
short int have_zcons_force_policy, have_reset_time; |
| 213 |
short int have_zcons_gap, have_zcons_fixtime; |
| 214 |
short int have_zcons_using_smd; |
| 215 |
short int have_minimizer, have_minimizer_maxiteration; |
| 216 |
short int have_minimizer_writefrq, have_minimizer_stepsize; |
| 217 |
short int have_minimizer_ftol, have_minimizer_gtol; |
| 218 |
short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration; |
| 219 |
short int have_thermodynamic_integration_lambda; |
| 220 |
short int have_thermodynamic_integration_k; |
| 221 |
}; |
| 222 |
|
| 223 |
#endif |
