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; } |
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; } |
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; |
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_ensemble, have_dt, have_run_time; |
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; |
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 |
|
}; |