Commit 5e85f6a6 authored by lvs's avatar lvs
Browse files

added grad correction for axisangle

parent d251789a
......@@ -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
......
......@@ -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];
......
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