Commit 20cf44f1 authored by lvs's avatar lvs
Browse files

added first working fire implementation

parent 3bf4482e
......@@ -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 $(NUM_LSIT) -smooth 0.5
......
......@@ -658,3 +658,4 @@ raw_intraE_sol = ((dspars_S_const[atom1_typeid] +
#include "kernel3.cl"
#include "calcgradient.cl"
#include "kernel_gradient.cl"
#include "kernel_fire.cl"
This diff is collapsed.
......@@ -147,7 +147,8 @@ void get_commandpars(const int* argc,
// unsigned long num_of_ls
strcpy(mypars->ls_method, "sw"); // "sw": Solis-Wetts,
// "sd": Steepest-Descent",
// "sd": Steepest-Descent",
// "fire": FIRE", https://www.math.uni-bielefeld.de/~gaehler/papers/fire.pdf
// "bfgs": Broyden-Fletcher-Goldfarb-Shanno (to be implemented)
mypars->smooth = 0.5f;
mypars->tournament_rate = 60; // 60%
......@@ -304,8 +305,11 @@ void get_commandpars(const int* argc,
else if (strcmp(temp, "sd") == 0) {
strcpy(mypars->ls_method, temp);
}
else if (strcmp(temp, "fire") == 0) {
strcpy(mypars->ls_method, temp);
}
else {
printf("Warning: value of -lsmet argument ignored. Value must be a valid string: \"sw\", \"sd\".\n");
printf("Warning: value of -lsmet argument ignored. Value must be a valid string: \"sw\", \"sd\", \"fire\".\n");
}
}
......
This diff is collapsed.
......@@ -20,6 +20,7 @@ IN_KERNEL3=$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
......
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