| 31 |
|
|
| 32 |
|
int globalAssign( event* the_event ); |
| 33 |
|
int globalEnd( event* the_event ); |
| 34 |
< |
|
| 34 |
> |
|
| 35 |
|
char* getForceField( void ) { return force_field; } |
| 36 |
|
int getNComponents( void ) { return n_components; } |
| 37 |
|
double getTargetTemp( void ) { return target_temp; } |
| 85 |
|
int getUseLiquidThermInt(void) { return useLiquidThermInt; } |
| 86 |
|
double getThermIntLambda(void) { return thermodynamic_integration_lambda; } |
| 87 |
|
double getThermIntK(void) { return thermodynamic_integration_k; } |
| 88 |
+ |
char* getForceFieldVariant( void ) { return forcefield_variant; } |
| 89 |
|
|
| 90 |
|
short int haveInitialConfig( void ) { return have_initial_config; } |
| 91 |
|
short int haveFinalConfig( void ) { return have_final_config; } |
| 125 |
|
short int haveMinLSMaxIter(void) { return have_minimizer_ls_maxiteration;} |
| 126 |
|
short int haveThermIntLambda(void) { return have_thermodynamic_integration_lambda; } |
| 127 |
|
short int haveThermIntK(void) { return have_thermodynamic_integration_k; } |
| 128 |
+ |
short int haveForceFieldVariant(void) { return have_forcefield_variant; } |
| 129 |
|
|
| 130 |
|
/* other accessors */ |
| 131 |
|
Component** getComponents( void ) { return components; } |
| 198 |
|
int useLiquidThermInt; |
| 199 |
|
double thermodynamic_integration_lambda; |
| 200 |
|
double thermodynamic_integration_k; |
| 201 |
+ |
char forcefield_variant[100]; |
| 202 |
|
|
| 203 |
|
//required arguments |
| 204 |
|
short int have_force_field, have_n_components, have_target_temp; |
| 221 |
|
short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration; |
| 222 |
|
short int have_thermodynamic_integration_lambda; |
| 223 |
|
short int have_thermodynamic_integration_k; |
| 224 |
+ |
short int have_forcefield_variant; |
| 225 |
|
}; |
| 226 |
|
|
| 227 |
|
#endif |
