20 |
|
|
21 |
|
Globals(); |
22 |
|
~Globals(); |
23 |
– |
|
24 |
– |
void printIC( void ) { std::cerr << "initialConfig = " << initial_config << "\n"; } |
23 |
|
|
24 |
|
int newComponent( event* the_event ); |
25 |
|
int componentAssign( event* the_event ); |
45 |
|
|
46 |
|
|
47 |
|
int getNzConstraints( void ) { return n_zConstraints; } |
48 |
< |
char* getInitialConfig( void ) { std::cerr << "giving away " << initial_config << "\n"; return initial_config; } |
48 |
> |
char* getInitialConfig( void ) { return initial_config; } |
49 |
|
char* getFinalConfig( void ) { return final_config; } |
50 |
|
int getNMol( void ) { return n_mol; } |
51 |
|
double getDensity( void ) { return density; } |
65 |
|
char* getMixingRule( void) { return mixingRule;} |
66 |
|
double getZconsTime(void) { return zcons_time;} |
67 |
|
double getZconsTol(void) { return zcons_tol;} |
68 |
+ |
char* getZconsForcePolicy(void) { return zconsForcePolicy;} |
69 |
|
|
70 |
|
short int haveInitialConfig( void ) { return have_initial_config; } |
71 |
|
short int haveFinalConfig( void ) { return have_final_config; } |
89 |
|
short int haveZconstraintTime(void) { return have_zcons_time; } |
90 |
|
short int haveZconstraints( void ) { return have_zConstraints;} |
91 |
|
short int haveZconsTol(void) {return have_zcons_tol;} |
92 |
+ |
short int haveZconsForcePolicy(void) { return have_zcons_force_policy;} |
93 |
|
|
94 |
|
/* other accessors */ |
95 |
|
Component** getComponents( void ) { return components; } |
140 |
|
double tau_barostat; |
141 |
|
double zcons_time; |
142 |
|
double zcons_tol; |
143 |
+ |
char zconsForcePolicy[100]; |
144 |
|
|
145 |
|
//required arguments |
146 |
|
short int have_force_field, have_n_components, have_target_temp; |
153 |
|
short int have_tempSet, have_thermal_time, have_est, have_q_mass; |
154 |
|
short int have_tau_thermostat, have_tau_barostat; |
155 |
|
short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol; |
156 |
+ |
short int have_zcons_force_policy; |
157 |
|
|
158 |
|
}; |
159 |
|
|