cleaned up

Makefile

@@ -196,9 +196,9 @@ odock: check-env-all stringify $(SRC)
 
 
 # Example
-PDB     := 3ce3
-NRUN    := 5
-POPSIZE := 10
+PDB     := 1stp
+NRUN    := 1
+POPSIZE := 50
 TESTNAME:= test
 
 test: odock

host/src/getparameters.cpp

@@ -789,7 +789,7 @@ void gen_initpop_and_reflig(Dockpars*       mypars,
 		ref_ori_angles[3*i]   = ((float) rand()/ (float) RAND_MAX); 	// u1
 		ref_ori_angles[3*i+1] = ((float) rand()/ (float) RAND_MAX)*360;	// u2
 		ref_ori_angles[3*i+2] = ((float) rand()/ (float) RAND_MAX)*360;	// u3
-		printf("u1, u2, u3: %f %f %f \n", ref_ori_angles[3*i], ref_ori_angles[3*i+1], ref_ori_angles[3*i+2]);
+		//printf("u1, u2, u3: %10f %10f %10f \n", ref_ori_angles[3*i], ref_ori_angles[3*i+1], ref_ori_angles[3*i+2]);
 #endif
 	}
 

host/src/miscellaneous.cpp

@@ -315,10 +315,10 @@ void rotate_shoemake(double point [],
 	u2 = shoemake[1];
 	u3 = shoemake[2];
 
-	quatrot_left.q = sqrt(1-u1) * sinf(u2);
-	quatrot_left.x = sqrt(1-u1) * cosf(u2);
-	quatrot_left.y = sqrt(u1)   * sinf(u3);
-	quatrot_left.z = sqrt(u1)   * cosf(u3);
+	quatrot_left.q = sqrt(1-u1) * sin(u2);
+	quatrot_left.x = sqrt(1-u1) * cos(u2);
+	quatrot_left.y = sqrt(u1)   * sin(u3);
+	quatrot_left.z = sqrt(u1)   * cos(u3);
 
 	//inverse of rotation quaternion
 	quatrot_right.q = quatrot_left.q;

host/src/performdocking.cpp

@@ -722,10 +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
 
 	// ===============================================================================
 
@@ -734,9 +734,20 @@ filled with clock() */
 	{
 		arrange_result(cpu_final_populations+run_cnt*mypars->pop_size*GENOTYPE_LENGTH_IN_GLOBMEM, cpu_energies+run_cnt*mypars->pop_size, mypars->pop_size);
 
-		make_resfiles(cpu_final_populations+run_cnt*mypars->pop_size*GENOTYPE_LENGTH_IN_GLOBMEM, cpu_energies+run_cnt*mypars->pop_size, &myligand_reference,
-					  myligand_init, mypars, cpu_evals_of_runs[run_cnt], generation_cnt, mygrid, cpu_floatgrids, cpu_ref_ori_angles+3*run_cnt, argc, argv, /*1*/0,
-					  run_cnt, &(cpu_result_ligands [run_cnt]));
+		make_resfiles(cpu_final_populations+run_cnt*mypars->pop_size*GENOTYPE_LENGTH_IN_GLOBMEM, 
+			      cpu_energies+run_cnt*mypars->pop_size, &myligand_reference,
+			      myligand_init, 
+			      mypars, 
+			      cpu_evals_of_runs[run_cnt], 
+			      generation_cnt, 
+			      mygrid, 
+			      cpu_floatgrids, 
+			      cpu_ref_ori_angles+3*run_cnt, 
+			      argc, 
+			      argv, 
+                              /*1*/0,
+			      run_cnt, 
+			      &(cpu_result_ligands [run_cnt]));
 
 	}
 

host/src/processligand.cpp

@@ -1249,7 +1249,7 @@ void change_conform_f(Liganddata* myligand,
 {
 	double genrot_movvec [3] = {0, 0, 0};
 
-	double shoemake [3] = {0, 0 , 0};
+	double shoemake [3] = {0, 0, 0};
 
 // Replaced by shoemake [3]
 /*
@@ -1280,12 +1280,12 @@ void change_conform_f(Liganddata* myligand,
 		genotype [i] = genotype_f [i];
 
 	shoemake [0] = (genotype [3]);
-	shoemake [1] = (genotype [4])/180*PI;
-	shoemake [2] = (genotype [5])/180*PI;
+	shoemake [1] = (genotype [4])*(PI/180);
+	shoemake [2] = (genotype [5])*(PI/180);
 
 	refori_shoemake [0] = (cpu_ref_ori_angles [0]);
-	refori_shoemake [1] = (cpu_ref_ori_angles [1])/180*PI;
-	refori_shoemake [2] = (cpu_ref_ori_angles [2])/180*PI;
+	refori_shoemake [1] = (cpu_ref_ori_angles [1])*(PI/180);
+	refori_shoemake [2] = (cpu_ref_ori_angles [2])*(PI/180);
 
 // +++++++++++++++++++++++++++++++++++++++
 // OCLADock