70 |
|
double getZconsTime(void) { return zcons_time;} |
71 |
|
double getZconsTol(void) { return zcons_tol;} |
72 |
|
char* getZconsForcePolicy(void) { return zconsForcePolicy;} |
73 |
+ |
double getZconsGap(void) {return zcons_gap;} |
74 |
+ |
double getZconsFixtime(void) {return zcons_fixtime;} |
75 |
+ |
|
76 |
|
int getSeed(void) { return seed;} |
77 |
|
double getLJrcut(void) { return LJrcut;} |
78 |
|
|
110 |
|
short int haveZconstraints( void ) { return have_zConstraints;} |
111 |
|
short int haveZconsTol(void) { return have_zcons_tol;} |
112 |
|
short int haveZconsForcePolicy(void){ return have_zcons_force_policy;} |
113 |
+ |
short int haveZConsGap(void) {return have_zcons_gap;} |
114 |
+ |
short int haveZConsFixTime(void) {return have_zcons_fixtime;} |
115 |
+ |
|
116 |
|
short int haveSeed(void) { return have_seed;} |
117 |
|
short int haveLJrcut(void) { return have_ljrcut;} |
118 |
|
short int haveMinimizer(void) { return have_minimizer;} |
177 |
|
double zcons_time; |
178 |
|
double zcons_tol; |
179 |
|
char zconsForcePolicy[100]; |
180 |
+ |
double zcons_gap; |
181 |
+ |
double zcons_fixtime; |
182 |
+ |
|
183 |
|
int seed; |
184 |
|
double LJrcut; |
185 |
|
char minimizer_name[100]; |
203 |
|
short int have_zcons_time, have_zConstraints, have_n_zConstraints; |
204 |
|
short int have_zcons_tol, have_seed, have_ljrcut; |
205 |
|
short int have_zcons_force_policy, have_reset_time; |
206 |
+ |
short int have_zcons_gap, have_zcons_fixtime; |
207 |
|
short int have_minimizer, have_minimizer_maxiteration; |
208 |
|
short int have_minimizer_writefrq, have_minimizer_stepsize; |
209 |
|
short int have_minimizer_ftol, have_minimizer_gtol; |