Commit cc88200e authored by Leonardo Solis's avatar Leonardo Solis
Browse files

corrected init torsion pop

parent 982883cb
......@@ -201,13 +201,24 @@ odock: check-env-all stringify $(SRC)
# 7cpa: for testing gradients of torsion genes (15 torsions)
# 3tmn: for testing gradients of torsion genes (1 torsion)
PDB := 7cpa
NRUN := 1
POPSIZE := 1
PDB := 1stp
NRUN := 100
POPSIZE := 150
TESTNAME:= test
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
ASTEX_PDB := 2bsm
ASTEX_NRUN:= 100
ASTEX_POPSIZE := 150
ASTEX_TESTNAME := test_astex
astex: odock
$(BIN_DIR)/$(TARGET) -ffile ./input_tsri/search-set-astex/$(ASTEX_PDB)/protein.maps.fld -lfile ./input_tsri/search-set-astex/$(ASTEX_PDB)/flex-xray.pdbqt -nrun $(ASTEX_NRUN) -psize $(ASTEX_POPSIZE) -resnam $(ASTEX_TESTNAME) -gfpop 0
# $(BIN_DIR)/$(TARGET) -ffile ./input_tsri/search-set-astex/$(ASTEX_PDB)/protein.maps.fld -lfile ./input_tsri/search-set-astex/$(ASTEX_PDB)/flex-xray.pdbqt -nrun $(ASTEX_NRUN) -psize $(ASTEX_POPSIZE) -resnam $(ASTEX_TESTNAME) -gfpop 1 | tee ./input_tsri/search-set-astex/intrapairs/$(ASTEX_PDB)_intrapair.txt
clean:
rm -f $(BIN_DIR)/* initpop.txt
......@@ -58,6 +58,6 @@ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
//#define NATIVE_PRECISION
#define MAPPED_COPY
#define GRADIENT_ENABLED
//#define GRADIENT_ENABLED
#endif /* DEFINES_H_ */
......@@ -660,7 +660,7 @@ void gen_initpop_and_reflig(Dockpars* mypars,
#if defined (REPRO)
init_populations[entity_id*GENOTYPE_LENGTH_IN_GLOBMEM+gene_id] = 22.0452;
#else
init_populations[entity_id*GENOTYPE_LENGTH_IN_GLOBMEM+gene_id] = ((float) rand()/ (float) RAND_MAX);
init_populations[entity_id*GENOTYPE_LENGTH_IN_GLOBMEM+gene_id] = ((float) rand()/ (float) RAND_MAX)*360;
#endif
......@@ -801,8 +801,8 @@ void gen_initpop_and_reflig(Dockpars* mypars,
scale_ligand(myligand, 1.0/mygrid->spacing);
get_moving_and_unit_vectors(myligand);
/*
printf("ligand: movvec_to_origo: %f %f %f\n", movvec_to_origo[0], movvec_to_origo[1], movvec_to_origo[2]);
*/
}
......@@ -400,9 +400,10 @@ filled with clock() */
blocksPerGridForEachLSEntity = dockpars.num_of_lsentities*mypars->num_of_runs;
/*
printf("dockpars.num_of_intraE_contributors:%u\n", dockpars.num_of_intraE_contributors);
printf("dockpars.rotbondlist_length:%u\n", dockpars.rotbondlist_length);
*/
// Experimental TSRI gradient-based minimizer kernel argument
// Setup here (temporarily?) the gradient and associated parameters.
......@@ -461,8 +462,7 @@ filled with clock() */
unsigned int ite_cnt = 0;
#endif
/*
// Addded for printing intracontributor_pairs (autodockdevpy)
for (unsigned int intrapair_cnt=0;
intrapair_cnt<dockpars.num_of_intraE_contributors;
......@@ -475,7 +475,7 @@ filled with clock() */
KerConst.intraE_contributors_const[3*intrapair_cnt],
KerConst.intraE_contributors_const[3*intrapair_cnt+1]);
}
*/
......
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