| 1 |
< |
/* |
| 1 |
> |
/* |
| 2 |
|
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
|
* |
| 4 |
|
* The University of Notre Dame grants you ("Licensee") a |
| 46 |
|
|
| 47 |
|
#include <stdlib.h> |
| 48 |
|
#include <vector> |
| 49 |
+ |
#include <string> |
| 50 |
+ |
#include <map> |
| 51 |
|
|
| 52 |
|
#include "io/BASS_interface.h" |
| 53 |
|
#include "types/Component.hpp" |
| 52 |
– |
#include "io/LinkedCommand.hpp" |
| 54 |
|
#include "types/MakeStamps.hpp" |
| 55 |
|
#include "types/ZconStamp.hpp" |
| 56 |
|
|
| 57 |
|
|
| 58 |
|
|
| 59 |
+ |
/** |
| 60 |
+ |
* @class Globals Globals.hpp "io/Globals.hpp" |
| 61 |
+ |
* @brief parsing and storing global parameters for simulation |
| 62 |
+ |
* @todo need refactorying |
| 63 |
+ |
*/ |
| 64 |
|
class Globals{ |
| 65 |
|
|
| 66 |
< |
public: |
| 66 |
> |
public: |
| 67 |
|
|
| 68 |
|
Globals(); |
| 69 |
|
~Globals(); |
| 139 |
|
double getDistSpringConst(void) { return therm_int_dist_spring; } |
| 140 |
|
double getThetaSpringConst(void) { return therm_int_theta_spring; } |
| 141 |
|
double getOmegaSpringConst(void) { return therm_int_omega_spring; } |
| 142 |
+ |
double getTargetStress(void) {return target_stress; } |
| 143 |
+ |
|
| 144 |
|
short int haveDt( void ) { return have_dt; } |
| 145 |
|
short int haveRunTime( void ) { return have_run_time; } |
| 146 |
|
short int haveEnsemble( void ) { return have_ensemble; } |
| 188 |
|
short int haveDistSpringConst(void) { return have_dist_spring_constant; } |
| 189 |
|
short int haveThetaSpringConst(void) { return have_theta_spring_constant; } |
| 190 |
|
short int haveOmegaSpringConst(void) { return have_omega_spring_constant; } |
| 191 |
+ |
short int haveTargetStress(void) { return have_targetstress; } |
| 192 |
|
/* other accessors */ |
| 193 |
|
Component** getComponents( void ) { return components; } |
| 194 |
|
ZconStamp** getZconStamp( void ) { return zConstraints; } |
| 195 |
|
|
| 196 |
< |
private: |
| 196 |
> |
private: |
| 197 |
|
|
| 198 |
< |
int hash_size; |
| 199 |
< |
int hash_shift; |
| 200 |
< |
int hash( char* text ); |
| 201 |
< |
void addHash( char* text, int token ); |
| 193 |
< |
LinkedCommand** command_table; |
| 198 |
> |
|
| 199 |
> |
typedef std::map<std::string, int> CommandMapType; |
| 200 |
> |
CommandMapType command_table; |
| 201 |
> |
|
| 202 |
|
|
| 203 |
|
char* checkMe( void ); |
| 204 |
|
|
| 264 |
|
double therm_int_dist_spring; |
| 265 |
|
double therm_int_theta_spring; |
| 266 |
|
double therm_int_omega_spring; |
| 267 |
+ |
double target_stress; |
| 268 |
+ |
|
| 269 |
|
//required arguments |
| 270 |
|
short int have_force_field, have_n_components, have_target_temp; |
| 271 |
|
short int have_target_pressure, have_ensemble, have_dt, have_run_time; |
| 292 |
|
short int have_dist_spring_constant; |
| 293 |
|
short int have_theta_spring_constant; |
| 294 |
|
short int have_omega_spring_constant; |
| 295 |
+ |
short int have_targetstress; |
| 296 |
|
}; |
| 297 |
|
|
| 298 |
|
#endif |
