| 85 |
|
double getMinGTol(void) {return minimizer_gtol;} |
| 86 |
|
double getMinLSTol(void) {return minimizer_ls_tol;} |
| 87 |
|
int getMinLSMaxIter(void) {return minimizer_ls_maxiteration;} |
| 88 |
+ |
|
| 89 |
+ |
int getUseMolecularCutoffs( void ) {return useMolecularCutoffs;} |
| 90 |
|
|
| 89 |
– |
|
| 91 |
|
short int haveInitialConfig( void ) { return have_initial_config; } |
| 92 |
|
short int haveFinalConfig( void ) { return have_final_config; } |
| 93 |
|
short int haveNMol( void ) { return have_n_mol; } |
| 126 |
|
short int haveMinGTol(void) {return have_minimizer_gtol;} |
| 127 |
|
short int haveMinLSTol(void) {return have_minimizer_ls_tol;} |
| 128 |
|
short int haveMinLSMaxIter(void) {return have_minimizer_ls_maxiteration;} |
| 129 |
+ |
short int haveUseMolecularCutoffs(void) {return have_use_molecular_cutoffs;} |
| 130 |
+ |
|
| 131 |
|
/* other accessors */ |
| 132 |
|
Component** getComponents( void ) { return components; } |
| 133 |
|
ZconStamp** getZconStamp( void ) { return zConstraints; } |
| 176 |
|
int useInitXSstate; |
| 177 |
|
int usePBC; |
| 178 |
|
int useRF; |
| 179 |
+ |
int useMolecularCutoffs; |
| 180 |
|
double q_mass; |
| 181 |
|
double tau_thermostat; |
| 182 |
|
double tau_barostat; |
| 216 |
|
short int have_minimizer_writefrq, have_minimizer_stepsize; |
| 217 |
|
short int have_minimizer_ftol, have_minimizer_gtol; |
| 218 |
|
short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration; |
| 219 |
+ |
short int have_use_molecular_cutoffs; |
| 220 |
|
}; |
| 221 |
|
|
| 222 |
|
#endif |
