Move methods for kappa_data copy to subset.c

src/diffevolution.c

@@ -479,34 +479,3 @@ int sum(int* vector, int size) {
 		sum+=vector[i];
 	return sum;
 }
-
-/* Copy data from one kappa_data to another */
-void kd_copy_parameters(struct kappa_data* from, struct kappa_data* to) {
-	to->kappa = from->kappa;
-	for (int i = 0; i < ts.atom_types_count; i++) {
-		to->parameters_alpha[i] = from->parameters_alpha[i];
-		to->parameters_beta[i] = from->parameters_beta[i];
-	}
-}
-
-/* Copy statistics from one kappa_data to another */
-void kd_copy_statistics(struct kappa_data* from, struct kappa_data* to) {
-	to->full_stats.R = from->full_stats.R;
-	to->full_stats.R2 = from->full_stats.R2;
-	to->full_stats.R_w = from->full_stats.R_w;
-	to->full_stats.RMSD = from->full_stats.RMSD;
-	to->full_stats.spearman = from->full_stats.spearman;
-	to->full_stats.D_avg = from->full_stats.D_avg;
-	to->full_stats.D_max = from->full_stats.D_max;
-
-	for (int i = 0; i < ts.atom_types_count; i++) {
-		to->per_at_stats[i].R = from->per_at_stats[i].R;
-		to->per_at_stats[i].R2 = from->per_at_stats[i].R2;
-		to->per_at_stats[i].R_w = from->per_at_stats[i].R_w;
-		to->per_at_stats[i].RMSD = from->per_at_stats[i].RMSD;
-		to->per_at_stats[i].spearman = from->per_at_stats[i].spearman;
-		to->per_at_stats[i].D_avg = from->per_at_stats[i].D_avg;
-		to->per_at_stats[i].D_max = from->per_at_stats[i].D_max;
-	}
-
-}

src/diffevolution.h

@@ -20,8 +20,6 @@ void compute_parameters_bounds(float* bounds, int by_atom_type);
 float get_random_float(float low, float high);
 float interpolate_to_different_bounds(float x, float low, float high);
 int sum(int* vector, int size);
-void kd_copy_parameters(struct kappa_data* from, struct kappa_data* to);
-void kd_copy_statistics(struct kappa_data* from, struct kappa_data* to);
 void minimize_locally(struct kappa_data* trial, int max_calls);
 extern void newuoa_(int* n, int* npt, double* x, double* rhobeg, double* rhoend, int* iprint, int* maxfun, double* w);
 extern void calfun_(int n, double*x, double* f);

src/subset.c

@@ -60,6 +60,37 @@ void kd_init(struct kappa_data * const kd) {
 	kd->per_molecule_stats = (struct stats *) calloc(ts.molecules_count, sizeof(struct stats));
 }
 
+/* Copy data from one kappa_data to another */
+void kd_copy_parameters(struct kappa_data* from, struct kappa_data* to) {
+	to->kappa = from->kappa;
+	for (int i = 0; i < ts.atom_types_count; i++) {
+		to->parameters_alpha[i] = from->parameters_alpha[i];
+		to->parameters_beta[i] = from->parameters_beta[i];
+	}
+}
+
+/* Copy statistics from one kappa_data to another */
+void kd_copy_statistics(struct kappa_data* from, struct kappa_data* to) {
+	to->full_stats.R = from->full_stats.R;
+	to->full_stats.R2 = from->full_stats.R2;
+	to->full_stats.R_w = from->full_stats.R_w;
+	to->full_stats.RMSD = from->full_stats.RMSD;
+	to->full_stats.spearman = from->full_stats.spearman;
+	to->full_stats.D_avg = from->full_stats.D_avg;
+	to->full_stats.D_max = from->full_stats.D_max;
+
+	for (int i = 0; i < ts.atom_types_count; i++) {
+		to->per_at_stats[i].R = from->per_at_stats[i].R;
+		to->per_at_stats[i].R2 = from->per_at_stats[i].R2;
+		to->per_at_stats[i].R_w = from->per_at_stats[i].R_w;
+		to->per_at_stats[i].RMSD = from->per_at_stats[i].RMSD;
+		to->per_at_stats[i].spearman = from->per_at_stats[i].spearman;
+		to->per_at_stats[i].D_avg = from->per_at_stats[i].D_avg;
+		to->per_at_stats[i].D_max = from->per_at_stats[i].D_max;
+	}
+
+}
+
 /* Destroy contents of the kappa_data structure */
 void kd_destroy(struct kappa_data * const kd) {
 

src/subset.h

@@ -40,6 +40,8 @@ struct kappa_data {
 };
 
 void kd_init(struct kappa_data * const kd);
+void kd_copy_parameters(struct kappa_data* from, struct kappa_data* to);
+void kd_copy_statistics(struct kappa_data* from, struct kappa_data* to);
 void kd_destroy(struct kappa_data * const kd);
 void kd_print_stats(const struct kappa_data * const kd);
 void kd_print_results(const struct kappa_data * const kd);