Commit 434f58a2 authored by lvs's avatar lvs
Browse files

fixed #12 and #14

parent 4dc7c4d2
......@@ -205,7 +205,7 @@ PDB := 3ce3
NRUN := 100
POPSIZE := 150
TESTNAME:= test
TESTLS := sw
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 1 -lsmet $(TESTLS)
......
......@@ -39,10 +39,11 @@ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
#define NUM_OF_THREADS_PER_BLOCK 64
#endif
#define MAX_NUM_OF_ATOMS 100 // TODO: optimize local arrays in gradient calc to increase this constant up to 256
#define MAX_NUM_OF_ATOMS 256
#define MAX_NUM_OF_ATYPES 14
#define MAX_NUM_OF_ROTBONDS 32
#define MAX_INTRAE_CONTRIBUTORS (MAX_NUM_OF_ATOMS * MAX_NUM_OF_ATOMS)
#define MAX_INTRAE_CONTRIBUTORS 4096 // ideally =MAX_NUM_OF_ATOMS * MAX_NUM_OF_ATOMS,
// but too large for __local in gradient calculation
#define MAX_NUM_OF_ROTATIONS (MAX_NUM_OF_ATOMS * MAX_NUM_OF_ROTBONDS)
#define MAX_POPSIZE 2048
#define MAX_NUM_OF_RUNS 1000
......
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