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()
