def main(): global output_file global db_file global db #Connect to our sqlite database. if os.path.isfile(db_file): conn = sqlite3.connect(db_file) conn.row_factory = sqlite3.Row #Allows us to access rows by column name db = conn.cursor() else: print 'Database file not found: '+db_file exit() f = file(output_file, 'w') #f.write("eto_molecule_placements = [\n") #Make a table of the best score in each category: for each_num_mol in range(0,19): #0 to 18 #db.execute('SELECT * FROM surf_configuration WHERE num_mol = ? ORDER BY score DESC LIMIT 1', (each_num_mol,)) db.execute(''' SELECT * FROM surf_configuration WHERE num_mol = ? ORDER BY score ASC LIMIT 1 ''', (each_num_mol,)) row = db.fetchone() print row['config'] #Uncomment if want twisted EtOH: twisted_rep = create_twists.create_twists( \ convert_bin_string_to_list(row['config']) \ ) #Comment out below since we want 6 in horizontal #twisted_rep = transpose_list(twisted_rep) #Now go in and do string replaces for -1 entries: #twisted_rep = str(twisted_rep) #twisted_rep = twisted_rep.replace('-1', "[1,5,'z',180]") #f.write(twisted_rep+", \n") f.write(str(each_num_mol)+" EtOH: \n") for row in twisted_rep: for each_spot in row: if each_spot == -1: each_spot = 2 #Do this for now so that ASCII output can be all aligned f.write(str(each_spot)) f.write("\n") f.write("\n") #Uncomment if want non-twisted EtOH: #f.write(str(convert_bin_string_to_list(row['config']))+", \n") #f.write("]\n") f.close() db.close() conn.close()
def main(): global output_file global db_file global db #Connect to our sqlite database. if os.path.isfile(db_file): conn = sqlite3.connect(db_file) conn.row_factory = sqlite3.Row #Allows us to access rows by column name db = conn.cursor() else: print 'Database file not found: '+db_file exit() f = file(output_file, 'w') f.write("eto_molecule_placements = [\n") ##Make a table of the best score in each category: #for each_num_mol in range(0,19): #0 to 18 db.execute(''' SELECT * FROM surf_configuration WHERE num_mol = 15 AND score = 132 ORDER BY Random() LIMIT 10 ''') for row in db: #Uncomment if want twisted EtOH: twisted_rep = create_twists.create_twists( \ convert_bin_string_to_list(row['config']) \ ) twisted_rep = transpose_list(twisted_rep) #Now go in and do string replaces for -1 entries: twisted_rep = str(twisted_rep) twisted_rep = twisted_rep.replace('-1', "[1,5,'z',180]") f.write(twisted_rep+", \n") #Uncomment if want non-twisted EtOH: #f.write(str(convert_bin_string_to_list(row['config']))+", \n") f.write("]\n") f.close() db.close() conn.close()
def main(): global output_file global db_file global db #Connect to our sqlite database. if os.path.isfile(db_file): conn = sqlite3.connect(db_file) conn.row_factory = sqlite3.Row #Allows us to access rows by column name db = conn.cursor() else: print 'Database file not found: ' + db_file exit() f = file(output_file, 'w') f.write("eto_molecule_placements = [\n") ##Make a table of the best score in each category: #for each_num_mol in range(0,19): #0 to 18 db.execute(''' SELECT * FROM surf_configuration WHERE num_mol = 15 AND score = 132 ORDER BY Random() LIMIT 10 ''') for row in db: #Uncomment if want twisted EtOH: twisted_rep = create_twists.create_twists( \ convert_bin_string_to_list(row['config']) \ ) twisted_rep = transpose_list(twisted_rep) #Now go in and do string replaces for -1 entries: twisted_rep = str(twisted_rep) twisted_rep = twisted_rep.replace('-1', "[1,5,'z',180]") f.write(twisted_rep + ", \n") #Uncomment if want non-twisted EtOH: #f.write(str(convert_bin_string_to_list(row['config']))+", \n") f.write("]\n") f.close() db.close() conn.close()