added mult constants

common/calcenergy_basic.h

@@ -57,13 +57,16 @@ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301, USA.
 				       cube[0][0][1]*weights[0][0][1] +cube[1][0][1]*weights[1][0][1] + \
 				       cube[0][1][1]*weights[0][1][1] +cube[1][1][1]*weights[1][1][1])
 
-// Constants for dielelectric term of the intramolecular energy/gradient
-#define DIEL_A 		-8.5525f
-#define DIEL_WAT 	78.4f
-#define DIEL_B 		(DIEL_WAT - DIEL_A)
-#define DIEL_LAMBDA	0.003627f
-#define DIEL_H		DIEL_LAMBDA
-#define DIEL_K		7.7839f
+// Constants for dielelectric term of the 
+// electrostatic component of the intramolecular energy/gradient
+#define DIEL_A 			-8.5525f
+#define DIEL_WAT 		78.4f
+#define DIEL_B 			(DIEL_WAT - DIEL_A)
+#define DIEL_LAMBDA		0.003627f
+#define DIEL_H			DIEL_LAMBDA
+#define DIEL_K			7.7839f
+#define DIEL_B_TIMES_H		(DIEL_B*DIEL_H)
+#define DIEL_B_TIMES_H_TIMES_K	(DIEL_B_TIMES_H*DIEL_K)
 
 // Used for Shoemake to quternion transformation
 #define PI_TIMES_2 (float)(2.0f*M_PI)

device/calcenergy.cl

@@ -597,6 +597,8 @@ void gpu_calc_energy(
 #endif
 
 			//calculating electrostatic term
+
+/*
 #if defined (NATIVE_PRECISION)
         partial_energies[get_local_id(0)] += native_divide (
                                                              dockpars_coeff_elec * atom_charges_const[atom1_id] * atom_charges_const[atom2_id],
@@ -611,6 +613,30 @@ void gpu_calc_energy(
 				partial_energies[get_local_id(0)] += dockpars_coeff_elec*atom_charges_const[atom1_id]*atom_charges_const[atom2_id]/
 			                                       (atomic_distance*(-8.5525f + 86.9525f/(1.0f + 7.7839f*exp(-0.3154f*atomic_distance))));
 #endif
+*/
+
+
+#if defined (NATIVE_PRECISION)
+        partial_energies[get_local_id(0)] += native_divide (
+                                                             dockpars_coeff_elec * atom_charges_const[atom1_id] * atom_charges_const[atom2_id],
+                                                             atomic_distance * (DIEL_A + native_divide(DIEL_B,(1.0f + DIEL_K*native_exp(-DIEL_B_TIMES_H*atomic_distance))))
+                                                             );
+#elif defined (HALF_PRECISION)
+        partial_energies[get_local_id(0)] += half_divide (
+                                                             dockpars_coeff_elec * atom_charges_const[atom1_id] * atom_charges_const[atom2_id],
+                                                             atomic_distance * (DIEL_A + half_divide(DIEL_B,(1.0f + DIEL_K*half_exp(-DIEL_B_TIMES_H*atomic_distance))))
+                                                             );
+#else	// Full precision
+	partial_energies[get_local_id(0)] += dockpars_coeff_elec*atom_charges_const[atom1_id]*atom_charges_const[atom2_id]/
+			                                       (atomic_distance*(DIEL_A + DIEL_B/(1.0f + DIEL_K*exp(-DIEL_B_TIMES_H*atomic_distance))));
+#endif
+
+
+
+
+
+
+
 
 			//calculating desolvation term
 #if defined (NATIVE_PRECISION)

device/calcgradient.cl

@@ -39,15 +39,11 @@ void gpu_calc_gradient(
 			    	float  dockpars_coeff_elec,
 			    	float  dockpars_qasp,
 			    	float  dockpars_coeff_desolv,
-
-                    // Some OpenCL compilers don't allow declaring 
-		    // local variables within non-kernel functions.
-		    // These local variables must be declared in a kernel, 
-		    // and then passed to non-kernel functions.
+				// Some OpenCL compilers don't allow declaring 
+				// local variables within non-kernel functions.
+				// These local variables must be declared in a kernel, 
+				// and then passed to non-kernel functions.
 		    	__local float* genotype,
-/*
-		   	__local float* energy,
-*/
 		    	__local int*   run_id,
 
 		    	__local float* calc_coords_x,
@@ -590,17 +586,11 @@ void gpu_calc_gradient(
 
 			// Calculating electrostatic term
 			// http://www.wolframalpha.com/input/?i=1%2F(x*(A%2B(B%2F(1%2BK*exp(-h*B*x)))))
-			float upper = DIEL_A*native_powr(native_exp(DIEL_B*DIEL_H*atomic_distance) + DIEL_K, 2) + (DIEL_B)*native_exp(DIEL_B*DIEL_H*atomic_distance)*(DIEL_B*DIEL_H*DIEL_K*atomic_distance + native_exp(DIEL_B*DIEL_H*atomic_distance) + DIEL_K);
+			float upper = DIEL_A*native_powr(native_exp(DIEL_B_TIMES_H*atomic_distance) + DIEL_K, 2) + (DIEL_B)*native_exp(DIEL_B_TIMES_H*atomic_distance)*(DIEL_B_TIMES_H_TIMES_K*atomic_distance + native_exp(DIEL_B_TIMES_H*atomic_distance) + DIEL_K);
 		
-			float lower = native_powr(atomic_distance, 2) * native_powr(DIEL_A * (native_exp(DIEL_B*DIEL_H*atomic_distance) + DIEL_K) + DIEL_B * native_exp(DIEL_B*DIEL_H*atomic_distance), 2);
-
-
-        		gradient_per_intracontributor[contributor_counter] +=  -dockpars_coeff_elec * atom_charges_const[atom1_id] * atom_charges_const[atom2_id] * 
-										native_divide (upper, lower);
-
-// (-8.5525f + native_divide(86.9525f,(1.0f + 7.7839f*native_exp(-0.3154f*atomic_distance))))
-
+			float lower = native_powr(atomic_distance, 2) * native_powr(DIEL_A * (native_exp(DIEL_B_TIMES_H*atomic_distance) + DIEL_K) + DIEL_B * native_exp(DIEL_B_TIMES_H*atomic_distance), 2);
 
+        		gradient_per_intracontributor[contributor_counter] +=  -dockpars_coeff_elec * atom_charges_const[atom1_id] * atom_charges_const[atom2_id] * native_divide (upper, lower);
 
 			// Calculating desolvation term
 			gradient_per_intracontributor[contributor_counter] += (