mutation and LS modify u1 gene as 0.2f

device/calcenergy.cl

@@ -296,6 +296,9 @@ void gpu_calc_energy(	    int    dockpars_rotbondlist_length,
 				// FIXME: add precision choices with preprocessor directives: 
 				// NATIVE_PRECISION, HALF_PRECISION, Full precision
 
+
+				// Used to test if u1 is within the valid range [0,1]
+/*
 				if (u1 > 1) {
 					u1 = 0.9f;
 				}
@@ -303,13 +306,14 @@ void gpu_calc_energy(	    int    dockpars_rotbondlist_length,
 				if (u1 < 0) {
 					u1 = 0.1f;
 				}
-
+*/
 
 				quatrot_left_q = native_sqrt(1 - u1) * native_sin(u2); 
 				quatrot_left_x = native_sqrt(1 - u1) * native_cos(u2);
 				quatrot_left_y = native_sqrt(u1)     * native_sin(u3);
 				quatrot_left_z = native_sqrt(u1)     * native_cos(u3);
 
+				// Used to test if u1 is within the valid range [0,1]
 /*
 				if ((1-u1) < 0) {
 					printf("u1:%f 1-u1:%f sqrt(1-u1):%f\n", u1, (1-u1), sqrt(1-u1));

device/kernel3.cl

@@ -200,9 +200,15 @@ perform_LS(	char   dockpars_num_of_atoms,
 		for (gene_counter=get_local_id(0);
 		     gene_counter<dockpars_num_of_genes;
 		     gene_counter += NUM_OF_THREADS_PER_BLOCK) {
+			if (gene_counter == 3) {
+			   genotype_candidate[gene_counter] =  0.2f*gpu_randf(dockpars_prng_states);
+			}
+			else {
+			   genotype_candidate[gene_counter] = offspring_genotype[gene_counter] + genotype_deviate[gene_counter] + genotype_bias[gene_counter];
+			}
+/*
 			   genotype_candidate[gene_counter] = offspring_genotype[gene_counter] + genotype_deviate[gene_counter] + genotype_bias[gene_counter];
 
-///*
 			if (gene_counter == 3) {// u1, FIXME: hardcoded
 				if (genotype_candidate[gene_counter] > 1.0f) { // clamp it
 					offspring_genotype[gene_counter] = 0.9f;
@@ -212,7 +218,7 @@ perform_LS(	char   dockpars_num_of_atoms,
 				}
 				//printf("LS positive - genotype_candidate[gene_counter]: %f\n", genotype_candidate[gene_counter]);
 			}
-//*/
+*/
 
 		}
 
@@ -295,9 +301,18 @@ perform_LS(	char   dockpars_num_of_atoms,
 			for (gene_counter=get_local_id(0);
 			     gene_counter<dockpars_num_of_genes;
 			     gene_counter += NUM_OF_THREADS_PER_BLOCK) {
+
+				if (gene_counter == 3) {
+				   genotype_candidate[gene_counter] =  0.2f*gpu_randf(dockpars_prng_states);
+				}
+				else {
 				   genotype_candidate[gene_counter] = offspring_genotype[gene_counter] - genotype_deviate[gene_counter] - genotype_bias[gene_counter];
+				}
+
+/*
+				   genotype_candidate[gene_counter] = offspring_genotype[gene_counter] - genotype_deviate[gene_counter] - genotype_bias[gene_counter];
+
 
-///*
 				if (gene_counter == 3) {// u1, FIXME: hardcoded
 					if (genotype_candidate[gene_counter] > 1.0f) { // clamp it
 						offspring_genotype[gene_counter] = 0.9f;
@@ -307,7 +322,7 @@ perform_LS(	char   dockpars_num_of_atoms,
 					}
 					//printf("LS negative - genotype_candidate[gene_counter]: %f\n", genotype_candidate[gene_counter]);
 				}
-//*/
+*/
 
 			}
 

device/kernel4.cl

@@ -251,9 +251,13 @@ gpu_gen_and_eval_newpops(char   dockpars_num_of_atoms,
 				if (gene_counter < 3)
 					offspring_genotype[gene_counter] += dockpars_abs_max_dmov*(2*gpu_randf(dockpars_prng_states)-1);
 				else if (gene_counter == 3) {// u1, FIXME: hardcoded
+
+					offspring_genotype[gene_counter] =  0.2f*gpu_randf(dockpars_prng_states);
+
+/*
 					offspring_genotype[gene_counter] +=  0.2f*(2*gpu_randf(dockpars_prng_states)-1);
 					
-///*
+
 					if (offspring_genotype[gene_counter] > 1.0f) { // clamp it
 						offspring_genotype[gene_counter] = 0.9f;
 					}
@@ -261,7 +265,7 @@ gpu_gen_and_eval_newpops(char   dockpars_num_of_atoms,
 						offspring_genotype[gene_counter] = 0.1f;
 					}
 					//printf("mutation - offspring_genotype[gene_counter]: %f\n", offspring_genotype[gene_counter]);
-//*/
+*/
 
 				}
 				else if (gene_counter < 6) { // u2&3, FIXME: hardcoded

host/src/performdocking.cpp

@@ -722,9 +722,10 @@ filled with clock() */
 #if defined (DOCK_DEBUG)
 	for (int cnt_pop=0;cnt_pop<size_populations/sizeof(float);cnt_pop++)
 		printf("total_num_pop: %u, cpu_final_populations[%u]: %f\n",(unsigned int)(size_populations/sizeof(float)),cnt_pop,cpu_final_populations[cnt_pop]);
-#endif
+
 	for (int cnt_pop=0;cnt_pop<size_energies/sizeof(float);cnt_pop++)
 		printf("total_num_energies: %u, cpu_energies[%u]: %f\n",    (unsigned int)(size_energies/sizeof(float)),cnt_pop,cpu_energies[cnt_pop]);
+#endif
 
 
 	// ===============================================================================