55 |
|
double getBoxZ( void ) { return box_z; } |
56 |
|
double getSampleTime( void ) { return sample_time; } |
57 |
|
double getStatusTime( void ) { return status_time; } |
58 |
< |
double getResetTime( void ) { return resetTime; } |
58 |
> |
double getResetTime( void ) { return resetTime; } |
59 |
|
double getThermalTime( void ) { return thermal_time; } |
60 |
|
double getDielectric( void ) { return dielectric; } |
61 |
|
double getECR( void) { return ecr; } |
62 |
|
double getEST( void) { return est; } |
63 |
|
int getTempSet( void ) { return tempSet; } |
64 |
< |
int getUseInitTime( void ) { return useInitTime; } |
64 |
> |
int getUseInitTime( void ) { return useInitTime; } |
65 |
> |
int getUseInitXSstate( void ) { return useInitXSstate; } |
66 |
> |
double getOrthoBoxTolerance(void) { return orthoBoxTolerance; } |
67 |
|
int getPBC( void ) { return usePBC;} |
68 |
|
int getUseRF( void ) { return useRF;} |
69 |
|
char* getMixingRule( void) { return mixingRule;} |
70 |
|
double getZconsTime(void) { return zcons_time;} |
71 |
< |
double getZconsTol(void) { return zcons_tol;} |
72 |
< |
char* getZconsForcePolicy(void) { return zconsForcePolicy;} |
73 |
< |
int getSeed(void) { return seed;} |
71 |
> |
double getZconsTol(void) { return zcons_tol;} |
72 |
> |
char* getZconsForcePolicy(void) { return zconsForcePolicy;} |
73 |
> |
int getSeed(void) { return seed;} |
74 |
|
|
75 |
|
short int haveInitialConfig( void ) { return have_initial_config; } |
76 |
|
short int haveFinalConfig( void ) { return have_final_config; } |
94 |
|
short int haveTauBarostat( void ) { return have_tau_barostat;} |
95 |
|
short int haveZconstraintTime(void) { return have_zcons_time; } |
96 |
|
short int haveZconstraints( void ) { return have_zConstraints;} |
97 |
< |
short int haveZconsTol(void) {return have_zcons_tol;} |
98 |
< |
short int haveZconsForcePolicy(void) { return have_zcons_force_policy;} |
99 |
< |
short int haveSeed(void) { return have_seed;} |
97 |
> |
short int haveZconsTol(void) { return have_zcons_tol;} |
98 |
> |
short int haveZconsForcePolicy(void){ return have_zcons_force_policy;} |
99 |
> |
short int haveSeed(void) { return have_seed;} |
100 |
|
/* other accessors */ |
101 |
< |
Component** getComponents( void ) { return components; } |
102 |
< |
ZconStamp** getZconStamp( void ) { return zConstraints; } |
101 |
> |
Component** getComponents( void ) { return components; } |
102 |
> |
ZconStamp** getZconStamp( void ) { return zConstraints; } |
103 |
|
|
104 |
|
private: |
105 |
|
|
135 |
|
double sample_time; |
136 |
|
double status_time; |
137 |
|
double resetTime; |
138 |
+ |
double orthoBoxTolerance; |
139 |
|
double thermal_time; |
140 |
|
double ecr; |
141 |
|
double est; |
142 |
|
double dielectric; |
143 |
|
int tempSet; |
144 |
|
int useInitTime; |
145 |
+ |
int useInitXSstate; |
146 |
|
int usePBC; |
147 |
|
int useRF; |
148 |
|
double q_mass; |