enable back SD for real test

device/calcenergy.cl

@@ -21,7 +21,7 @@ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301, USA.
 
 */
 
-#define DEBUG_ENERGY_KERNEL
+//#define DEBUG_ENERGY_KERNEL
 
 #include "calcenergy_basic.h"
 

device/kernel_gradient.cl

@@ -10,10 +10,10 @@
 // If only PRINT_MINIMIZER_ENERGY_EVOLUTION is enabled,
 // then a only a simplified SD evolution will be shown
 //#define DEBUG_MINIMIZER
-	#define PRINT_MINIMIZER_ENERGY_EVOLUTION
+//	#define PRINT_MINIMIZER_ENERGY_EVOLUTION
 
 // Enable this for debugging SD from a defined initial genotype
-#define DEBUG_INITIAL_2BRT
+//#define DEBUG_INITIAL_2BRT
 
 __kernel void __attribute__ ((reqd_work_group_size(NUM_OF_THREADS_PER_BLOCK,1,1)))
 gradient_minimizer(	
@@ -224,7 +224,7 @@ gradient_minimizer(
 			dockpars_coeff_elec,
 			dockpars_qasp,
 			dockpars_coeff_desolv,
-			genotype, /*WARNING: here "genotype" is used to calculate the energy of the manually specified genotype*/
+			genotype, /*WARNING: calculating the energy of the hardcoded genotype*/
 			&energy,
 			&run_id,
 			// Some OpenCL compilers don't allow declaring 

host/src/getparameters.cpp

@@ -733,15 +733,17 @@ void gen_initpop_and_reflig(Dockpars*       mypars,
 		ref_ori_angles[3*i+1] =  90.279;
 		ref_ori_angles[3*i+2] = 190.279;
 #else
-		// These specific values for the rotation genes (in axis-angle space)
+		// Enable only for debugging.
+		// These specific values of rotational genes (in axis-angle space)
 		// correspond to a quaternion for NO rotation.
-		ref_ori_angles[3*i]   = 0.0f;
-		ref_ori_angles[3*i+1] = 0.0f;
-		ref_ori_angles[3*i+2] = 0.0f;
+		//ref_ori_angles[3*i]   = 0.0f;
+		//ref_ori_angles[3*i+1] = 0.0f;
+		//ref_ori_angles[3*i+2] = 0.0f;
 
-		//ref_ori_angles[3*i]   = (float) (myrand()*360.0); 	//phi
-		//ref_ori_angles[3*i+1] = (float) (myrand()*180.0);	//theta
-		//ref_ori_angles[3*i+2] = (float) (myrand()*360.0);	//angle
+		// Enable for release.
+		ref_ori_angles[3*i]   = (float) (myrand()*360.0); 	//phi
+		ref_ori_angles[3*i+1] = (float) (myrand()*180.0);	//theta
+		ref_ori_angles[3*i+2] = (float) (myrand()*360.0);	//angle
 #endif
 	}
 

host/src/performdocking.cpp

@@ -450,10 +450,11 @@ filled with clock() */
 
 		// The number of entities that undergo any gradient-based minimization,
 		// by default, it is the same as the number of entities that undergo the Solis-Wets minimizer
-		//blocksPerGridForEachGradMinimizerEntity = dockpars.num_of_lsentities*mypars->num_of_runs;
+		blocksPerGridForEachGradMinimizerEntity = dockpars.num_of_lsentities*mypars->num_of_runs;
 
-		// For testing: only one entity per reach run, undergoes gradient minimization
-		blocksPerGridForEachGradMinimizerEntity = mypars->num_of_runs;
+		// Enable only for debugging.
+		// Only one entity per reach run, undergoes gradient minimization
+		//blocksPerGridForEachGradMinimizerEntity = mypars->num_of_runs;
 	}
 	
 	printf("Local-search chosen method is: %s\n", (dockpars.lsearch_rate == 0.0f)? "GA" :