added first working fire implementation

Makefile

@@ -51,7 +51,8 @@ K2_NAME="gpu_sum_evals"
 K3_NAME="perform_LS"
 K4_NAME="gpu_gen_and_eval_newpops"
 K5_NAME="gradient_minimizer"
-K_NAMES=-DK1=$(K1_NAME) -DK2=$(K2_NAME) -DK3=$(K3_NAME) -DK4=$(K4_NAME) -DK5=$(K5_NAME)
+K6_NAME="gradient_minFire"
+K_NAMES=-DK1=$(K1_NAME) -DK2=$(K2_NAME) -DK3=$(K3_NAME) -DK4=$(K4_NAME) -DK5=$(K5_NAME) -DK6=$(K6_NAME)
 # Kernel flags
 KFLAGS=-DKRNL_SOURCE=$(KRNL_DIR)/$(KRNL_MAIN) -DKRNL_DIRECTORY=$(KRNL_DIR) -DKCMN_DIRECTORY=$(KCMN_DIR) $(K_NAMES)
 
@@ -205,8 +206,8 @@ PDB      := 3ce3
 NRUN     := 200
 POPSIZE  := 500
 TESTNAME := test
-TESTLS   := sd
-NUM_LSIT := 30
+TESTLS   := fire
+NUM_LSIT := 300
 
 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 1 -lsmet $(TESTLS) -lsit $(NUM_LSIT) -smooth 0.5

device/calcenergy.cl

@@ -658,3 +658,4 @@ raw_intraE_sol = ((dspars_S_const[atom1_typeid] +
 #include "kernel3.cl"
 #include "calcgradient.cl"
 #include "kernel_gradient.cl"
+#include "kernel_fire.cl"

host/src/getparameters.cpp

@@ -147,7 +147,8 @@ void get_commandpars(const int* argc,
 				    // unsigned long num_of_ls
 
 	strcpy(mypars->ls_method, "sw");		// "sw": Solis-Wetts, 
-							// "sd": Steepest-Descent", 
+							// "sd": Steepest-Descent",
+							// "fire": FIRE", https://www.math.uni-bielefeld.de/~gaehler/papers/fire.pdf
 							// "bfgs": Broyden-Fletcher-Goldfarb-Shanno (to be implemented)
 	mypars->smooth              = 0.5f;
 	mypars->tournament_rate     = 60;		// 60%
@@ -304,8 +305,11 @@ void get_commandpars(const int* argc,
 			else if (strcmp(temp, "sd") == 0) {
 				strcpy(mypars->ls_method, temp);
 			}
+			else if (strcmp(temp, "fire") == 0) {
+				strcpy(mypars->ls_method, temp);
+			}
 			else {
-				printf("Warning: value of -lsmet argument ignored. Value must be a valid string: \"sw\", \"sd\".\n");
+				printf("Warning: value of -lsmet argument ignored. Value must be a valid string: \"sw\", \"sd\", \"fire\".\n");
 			}
 		}
 

stringify_ocl_krnls.sh

@@ -20,6 +20,7 @@ IN_KERNEL3=$KERNEL_DIR/"kernel3.cl"
 IN_KERNEL4=$KERNEL_DIR/"kernel4.cl"
 IN_KERNELb=$KERNEL_DIR/"calcgradient.cl"
 IN_KERNEL5=$KERNEL_DIR/"kernel_gradient.cl"
+IN_KERNEL6=$KERNEL_DIR/"kernel_fire.cl"
 
 echo " "
 echo "Stringified input kernel-files: "
@@ -31,6 +32,7 @@ echo $IN_KERNEL3
 echo $IN_KERNEL4
 echo $IN_KERNELb
 echo $IN_KERNEL5
+echo $IN_KERNEL6
 
 # output file
 OUT=host/inc/stringify.h
@@ -58,6 +60,7 @@ sed 's/\\/\\\\/g;s/"/\\"/g;s/^/"/;s/$/\\n"/' $IN_KERNEL3 >> $TMP
 sed 's/\\/\\\\/g;s/"/\\"/g;s/^/"/;s/$/\\n"/' $IN_KERNEL4 >> $TMP
 sed 's/\\/\\\\/g;s/"/\\"/g;s/^/"/;s/$/\\n"/' $IN_KERNELb >> $TMP
 sed 's/\\/\\\\/g;s/"/\\"/g;s/^/"/;s/$/\\n"/' $IN_KERNEL5 >> $TMP
+sed 's/\\/\\\\/g;s/"/\\"/g;s/^/"/;s/$/\\n"/' $IN_KERNEL6 >> $TMP
 echo ";" >>$TMP
 
 echo "#endif // End of STRINGIFY_H" >>$TMP