added grad correction for axisangle

Makefile

@@ -206,11 +206,11 @@ PDB      := 3ce3
 NRUN     := 100
 POPSIZE  := 150
 TESTNAME := test
-TESTLS   := fire
+TESTLS   := sd
 
 
 test: odock
-	$(BIN_DIR)/$(TARGET) -ffile ./input/$(PDB)/derived/$(PDB)_protein.maps.fld -lfile ./input/$(PDB)/derived/$(PDB)_ligand.pdbqt -nrun $(NRUN) -psize $(POPSIZE) -resnam $(TESTNAME) -gfpop 0 -lsmet $(TESTLS) -lsit 10
+	$(BIN_DIR)/$(TARGET) -ffile ./input/$(PDB)/derived/$(PDB)_protein.maps.fld -lfile ./input/$(PDB)/derived/$(PDB)_ligand.pdbqt -nrun $(NRUN) -psize $(POPSIZE) -resnam $(TESTNAME) -gfpop 0 -lsmet $(TESTLS) -lsit 30
 
 ASTEX_PDB := 2bsm
 ASTEX_NRUN:= 10

device/calcgradient.cl

@@ -1086,11 +1086,11 @@ void gpu_calc_gradient(
 		// Using interpolation on out-of-bounds elements results in hang
 		if (index_theta <= 0) {
 			//printf("WARNING: index_theta: %u\n", index_theta);
-			dependence_on_theta = dependence_on_theta_const[0];
+			dependence_on_theta = dependence_on_theta_const[0];	//printf("%f\n",dependence_on_theta_const[0]);
 		}
 		else if (index_theta >= 999){
 			//printf("WARNING: index_theta: %u\n", index_theta);
-			dependence_on_theta = dependence_on_theta_const[999];
+			dependence_on_theta = dependence_on_theta_const[999];	//printf("%f\n",dependence_on_theta_const[999]);
 		}
 		else {
 			X0_theta = angle_const[index_theta];
@@ -1110,11 +1110,11 @@ void gpu_calc_gradient(
 		// Using interpolation on previous and/or next elements results in hang
 		if (index_rotangle <= 0) {
 			//printf("WARNING: index_rotangle: %u\n", index_rotangle);
-			dependence_on_rotangle = dependence_on_rotangle_const[0];
+			dependence_on_rotangle = dependence_on_rotangle_const[0]; 	//printf("%f\n",dependence_on_rotangle_const[0]);
 		}
 		else if (index_rotangle >= 999){
 			//printf("WARNING: index_rotangle: %u\n", index_rotangle);
-			dependence_on_rotangle = dependence_on_rotangle_const[999];
+			dependence_on_rotangle = dependence_on_rotangle_const[999];	//printf("%f\n",dependence_on_rotangle_const[999]);
 		}
 		else {
 			X0_rotangle = angle_const[index_rotangle];