126 |
|
int getMinLSMaxIter(void) { return minimizer_ls_maxiteration; } |
127 |
|
int getUseSolidThermInt(void) { return useSolidThermInt; } |
128 |
|
int getUseLiquidThermInt(void) { return useLiquidThermInt; } |
129 |
< |
double getThermIntLambda(void) { return thermodynamic_integration_lambda; } |
129 |
> |
double getThermIntLambda(void) { return thermodynamic_integration_lambda; } |
130 |
|
double getThermIntK(void) { return thermodynamic_integration_k; } |
131 |
|
char* getForceFieldVariant( void ) { return forcefield_variant; } |
132 |
< |
|
132 |
> |
char* getForceFieldFileName() { return forcefield_filename;} |
133 |
> |
double getDistSpringConst(void) { return therm_int_dist_spring; } |
134 |
> |
double getThetaSpringConst(void) { return therm_int_theta_spring; } |
135 |
> |
double getOmegaSpringConst(void) { return therm_int_omega_spring; } |
136 |
|
short int haveDt( void ) { return have_dt; } |
137 |
|
short int haveRunTime( void ) { return have_run_time; } |
138 |
|
short int haveEnsemble( void ) { return have_ensemble; } |
174 |
|
short int haveMinLSTol(void) { return have_minimizer_ls_tol; } |
175 |
|
short int haveMinLSMaxIter(void) { return have_minimizer_ls_maxiteration;} |
176 |
|
short int haveThermIntLambda(void) { return have_thermodynamic_integration_lambda; } |
177 |
< |
short int haveThermIntK(void) { return have_thermodynamic_integration_k; } |
177 |
> |
short int haveThermIntK(void) { return have_thermodynamic_integration_k; } |
178 |
|
short int haveForceFieldVariant(void) { return have_forcefield_variant; } |
179 |
< |
|
179 |
> |
short int haveForceFieldFileName(void) { return have_forcefield_filename; } |
180 |
> |
short int haveDistSpringConst(void) { return have_dist_spring_constant; } |
181 |
> |
short int haveThetaSpringConst(void) { return have_theta_spring_constant; } |
182 |
> |
short int haveOmegaSpringConst(void) { return have_omega_spring_constant; } |
183 |
|
/* other accessors */ |
184 |
|
Component** getComponents( void ) { return components; } |
185 |
|
ZconStamp** getZconStamp( void ) { return zConstraints; } |
252 |
|
double thermodynamic_integration_lambda; |
253 |
|
double thermodynamic_integration_k; |
254 |
|
char forcefield_variant[100]; |
255 |
< |
|
255 |
> |
char forcefield_filename[100]; |
256 |
> |
double therm_int_dist_spring; |
257 |
> |
double therm_int_theta_spring; |
258 |
> |
double therm_int_omega_spring; |
259 |
|
//required arguments |
260 |
|
short int have_force_field, have_n_components, have_target_temp; |
261 |
|
short int have_target_pressure, have_ensemble, have_dt, have_run_time; |
278 |
|
short int have_thermodynamic_integration_lambda; |
279 |
|
short int have_thermodynamic_integration_k; |
280 |
|
short int have_forcefield_variant; |
281 |
+ |
short int have_forcefield_filename; |
282 |
+ |
short int have_dist_spring_constant; |
283 |
+ |
short int have_theta_spring_constant; |
284 |
+ |
short int have_omega_spring_constant; |
285 |
|
}; |
286 |
|
|
287 |
|
#endif |