def test_calculate_BDT_allright(self):
for i in xrange(len(d_zeros)):
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['D'], pred_files['D'], d_zeros[i])
self.assertEqual(BDT, 1.0)
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['K'], pred_files['K'], d_zeros[i])
self.assertEqual(BDT, 1.0)
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['DK'], pred_files['DK'], d_zeros[i])
self.assertEqual(BDT, 1.0)
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['all'], pred_files['all'], d_zeros[i])
self.assertEqual(BDT, 1.0)
def test_calculate_BDT_doublepred(self):
for i in xrange(len(d_zeros)):
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['D'], pred_files['DK'], d_zeros[i])
N = 2.0
correct_BDT = (1 + score(1, d_zeros[i])) / N
self.assertEqual(BDT, correct_BDT)
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['D'], pred_files['WC'], d_zeros[i])
N = 2.0
correct_BDT = 2 * score(1, d_zeros[i]) / N
self.assertEqual(BDT, correct_BDT)
def test_calculate_BDT_doublepred(self):
for i in xrange(len(d_zeros)):
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['D'],
pred_files['DK'], d_zeros[i])
N = 2.0
correct_BDT = (1 + score(1, d_zeros[i])) / N
self.assertEqual(BDT, correct_BDT)
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['D'],
pred_files['WC'], d_zeros[i])
N = 2.0
correct_BDT = 2 * score(1, d_zeros[i]) / N
self.assertEqual(BDT, correct_BDT)
def test_calculate_BDT_allright(self):
for i in xrange(len(d_zeros)):
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['D'],
pred_files['D'], d_zeros[i])
self.assertEqual(BDT, 1.0)
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['K'],
pred_files['K'], d_zeros[i])
self.assertEqual(BDT, 1.0)
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['DK'],
pred_files['DK'], d_zeros[i])
self.assertEqual(BDT, 1.0)
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['all'],
pred_files['all'], d_zeros[i])
self.assertEqual(BDT, 1.0)
def test_calculate_BDT_doublecorrect(self):
for i in xrange(len(d_zeros)):
for amino in aminos:
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['DK'], pred_files[amino], d_zeros[i])
N = 2.0
if amino in {'D', 'K'}:
correct_BDT = 1 / N
else:
correct_BDT = score(1, d_zeros[i]) / N
self.assertEqual(BDT, correct_BDT)
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['DW'], pred_files[amino], d_zeros[i])
if amino in {'D', 'W'}:
correct_BDT = 1 / N
else:
correct_BDT = score(1, d_zeros[i]) / N
self.assertEqual(BDT, correct_BDT)
def test_calculate_BDT_singlepred(self):
for i in xrange(len(d_zeros)):
for amino in aminos:
if amino == 'D':
continue
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['D'], pred_files[amino], d_zeros[i])
correct_BDT = score(1, d_zeros[i])
self.assertEqual(BDT, correct_BDT)
def test_calculate_BDT_allpred(self):
for i in xrange(len(d_zeros)):
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['K'], pred_files['all'], d_zeros[i])
N = 7.0
correct_BDT = (1 + score(1, d_zeros[i]) + 4 * score(math.sqrt(2), d_zeros[i]) + score(2, d_zeros[i])) / N
self.assertEqual(my_round(BDT), my_round(correct_BDT))
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['D'], pred_files['all'], d_zeros[i])
correct_BDT = (1 + 6 * score(1, d_zeros[i])) / N
self.assertEqual(my_round(BDT), my_round(correct_BDT))
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['DK'], pred_files['all'], d_zeros[i])
correct_BDT = (2 * 1 + 5 * score(1, d_zeros[i])) / N
self.assertEqual(my_round(BDT), my_round(correct_BDT))
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['DW'], pred_files['all'], d_zeros[i])
correct_BDT = (2 * 1 + 5 * score(1, d_zeros[i])) / N
self.assertEqual(my_round(BDT), my_round(correct_BDT))
def test_calculate_BDT_singlepred(self):
for i in xrange(len(d_zeros)):
for amino in aminos:
if amino == 'D':
continue
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['D'],
pred_files[amino],
d_zeros[i])
correct_BDT = score(1, d_zeros[i])
self.assertEqual(BDT, correct_BDT)
def test_calculate_BDT_allcorrect(self):
for i in xrange(len(d_zeros)):
for pred_key in pred_files.keys():
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['all'], pred_files[pred_key], d_zeros[i])
N = 7.0
if len(pred_key) == 1:
correct_BDT = 1 / N
elif len(pred_key) == 2:
correct_BDT = 2 / N
elif pred_key == 'all':
continue
self.assertEqual(BDT, correct_BDT)
def test_calculate_BDT_doublecorrect(self):
for i in xrange(len(d_zeros)):
for amino in aminos:
BDT = calculate_BDT.calculate_BDT(pdb_file,
bindres_files['DK'],
pred_files[amino],
d_zeros[i])
N = 2.0
if amino in {'D', 'K'}:
correct_BDT = 1 / N
else:
correct_BDT = score(1, d_zeros[i]) / N
self.assertEqual(BDT, correct_BDT)
BDT = calculate_BDT.calculate_BDT(pdb_file,
bindres_files['DW'],
pred_files[amino],
d_zeros[i])
if amino in {'D', 'W'}:
correct_BDT = 1 / N
else:
correct_BDT = score(1, d_zeros[i]) / N
self.assertEqual(BDT, correct_BDT)
def test_calculate_BDT_allcorrect(self):
for i in xrange(len(d_zeros)):
for pred_key in pred_files.keys():
BDT = calculate_BDT.calculate_BDT(pdb_file,
bindres_files['all'],
pred_files[pred_key],
d_zeros[i])
N = 7.0
if len(pred_key) == 1:
correct_BDT = 1 / N
elif len(pred_key) == 2:
correct_BDT = 2 / N
elif pred_key == 'all':
continue
self.assertEqual(BDT, correct_BDT)
def test_calculate_BDT_allpred(self):
for i in xrange(len(d_zeros)):
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['K'],
pred_files['all'], d_zeros[i])
N = 7.0
correct_BDT = (1 + score(1, d_zeros[i]) +
4 * score(math.sqrt(2), d_zeros[i]) +
score(2, d_zeros[i])) / N
self.assertEqual(my_round(BDT), my_round(correct_BDT))
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['D'],
pred_files['all'], d_zeros[i])
correct_BDT = (1 + 6 * score(1, d_zeros[i])) / N
self.assertEqual(my_round(BDT), my_round(correct_BDT))
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['DK'],
pred_files['all'], d_zeros[i])
correct_BDT = (2 * 1 + 5 * score(1, d_zeros[i])) / N
self.assertEqual(my_round(BDT), my_round(correct_BDT))
BDT = calculate_BDT.calculate_BDT(pdb_file, bindres_files['DW'],
pred_files['all'], d_zeros[i])
correct_BDT = (2 * 1 + 5 * score(1, d_zeros[i])) / N
self.assertEqual(my_round(BDT), my_round(correct_BDT))