Merge branch 'master' of gitlab.com:neemp/neemp

sb-ncbr · Jun 28, 2016 · 65dbfc6 · 65dbfc6
2 parents 3a3a527 + 286c7c9
commit 65dbfc6
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git a/src/diffevolution.c b/src/diffevolution.c
@@ -108,7 +108,7 @@ void run_diff_evolution(struct subset * const ss) {
 
 	/* Minimize the best of the population once more */
 	if (s.polish > 2) {
-			minimize_locally(so_far_best, 500);
+			minimize_locally(so_far_best, 1000);
 			calculate_charges(ss, so_far_best);
 			calculate_statistics(ss, so_far_best);
 			kd_print_results(so_far_best);
@@ -210,7 +210,7 @@ void run_diff_evolution(struct subset * const ss) {
 
 	/* Minimize the result */
 	if (s.polish > 0)
-		minimize_locally(so_far_best, 500);
+		minimize_locally(so_far_best, 2000);
 
 	/* Tidying up and printing */
 	kd_destroy(trial);

diff --git a/src/settings.c b/src/settings.c
@@ -472,15 +472,15 @@ void check_settings(void) {
 		if (s.params_method == PARAMS_DE) {
 			/* All settings are optional, so check for mistakes and set defaults */
 			if (s.population_size <1)
-				s.population_size = 100; /* 1.2 * (ts.atom_types_count * 2 + 1); */
+				s.population_size = 1000; /* 1.2 * (ts.atom_types_count * 2 + 1); */
 			if (s.om_iters == NO_LIMIT_ITERS && s.om_time == NO_LIMIT_TIME)
-				s.om_iters = 500;
+				s.om_iters = 2000;
 			if (s.mutation_constant < 0) /* If not set */
 				s.mutation_constant = 0.75;
 			if (s.recombination_constant < 0)
 				s.recombination_constant = 0.7;
 			if (s.polish == -1)
-				s.polish = 1;
+				s.polish = 3;
 			if (s.sort_by == SORT_NOT_SET)
 				s.sort_by = SORT_RMSD_AVG;
 		}