def testIndependent(self):
a = DictList([Object("o1"), Object("o2")])
b = DictList()
self.assertIn("o1", a)
self.assertNotIn("o1", b)
b.append(Object("o3"))
self.assertNotIn("o3", a)
self.assertIn("o3", b)
def test_independent(self):
a = DictList([Object("o1"), Object("o2")])
b = DictList()
assert "o1" in a
assert "o1" not in b
b.append(Object("o3"))
assert "o3" not in a
assert "o3" in b
def testSet(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(10))
obj_list[4] = Object("testa")
self.assertEqual(obj_list.index("testa"), 4)
self.assertEqual(obj_list[4].id, "testa")
obj_list[5:7] = [Object("testb"), Object("testc")]
self.assertEqual(obj_list.index("testb"), 5)
self.assertEqual(obj_list[5].id, "testb")
self.assertEqual(obj_list.index("testc"), 6)
self.assertEqual(obj_list[6].id, "testc")
def testInitCopy(self):
self.list.append(Object("test2"))
copied = DictList(self.list)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIs(self.list[i], copied[i])
self.assertIs(v, copied.get_by_id(v.id))
def test_init_copy(self, dict_list):
obj, test_list = dict_list
test_list.append(Object("test2"))
copied = DictList(test_list)
assert test_list is not copied
assert isinstance(copied, test_list.__class__)
assert len(test_list) == len(copied)
for i, v in enumerate(test_list):
assert test_list[i].id == copied[i].id
assert i == copied.index(v.id)
assert test_list[i] is copied[i]
assert v is copied.get_by_id(v.id)
class TestDictList(TestCase):
def setUp(self):
self.obj = Object("test1")
self.list = DictList()
self.list.append(self.obj)
def testAppend(self):
obj2 = Object("test2")
self.list.append(obj2)
self.assertRaises(ValueError, self.list.append,
Object("test1"))
self.assertEqual(self.list.index(obj2), 1)
self.assertEqual(self.list[1], obj2)
self.assertEqual(self.list.get_by_id("test2"), obj2)
self.assertEqual(len(self.list), 2)
def testExtend(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list.extend(obj_list)
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
def testIadd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list += obj_list
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
def testAdd(self):
from os import name as __name
if __name == 'java':
warn('\t\n**cobra.test.unit_tests.testAdd does not yet work with %s'%__name)
return
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
sum = self.list + obj_list
self.assertEqual(self.list[0].id, "test1")
self.assertEqual(sum[1].id, "test2")
self.assertEqual(sum.get_by_id("test2"), obj_list[0])
self.assertEqual(sum[8].id, "test9")
self.assertEqual(len(self.list), 1)
self.assertEqual(len(sum), 9)
def testDeepcopy(self):
from copy import deepcopy
copied = deepcopy(self.list)
for i, v in enumerate(self.list):
assert self.list[i].id == copied[i].id
assert self.list[i] is not copied[i]
def testRemoval(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(2, 10))
del obj_list[3]
self.assertNotIn("test5", obj_list)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
del obj_list[3:5]
self.assertNotIn("test6", obj_list)
self.assertNotIn("test7", obj_list)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
removed = obj_list.pop(1)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
self.assertEqual(removed.id, "test3")
self.assertNotIn("test3", obj_list)
def testSet(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(10))
obj_list[4] = Object("testa")
self.assertEqual(obj_list.index("testa"), 4)
self.assertEqual(obj_list[4].id, "testa")
obj_list[5:7] = [Object("testb"), Object("testc")]
self.assertEqual(obj_list.index("testb"), 5)
self.assertEqual(obj_list[5].id, "testb")
self.assertEqual(obj_list.index("testc"), 6)
self.assertEqual(obj_list[6].id, "testc")
# Even if the object is unique, if it is present twice in the new
# list, it should still raise an exception
self.assertRaises(ValueError, obj_list.__setitem__, slice(5, 7),
[Object("testd"), Object("testd")])
def test_sort_and_reverse(self):
dl = DictList(Object("test%d" % (i)) for i in reversed(range(10)))
assert dl[0].id == "test9"
dl.sort()
assert len(dl) == 10
assert dl[0].id == "test0"
assert dl.index("test0") == 0
dl.reverse()
assert dl[0].id == "test9"
assert dl.index("test0") == 9
def testSortandReverse(self):
dl = DictList(Object("test%d" % (i)) for i in reversed(range(10)))
self.assertEqual(dl[0].id, "test9")
dl.sort()
self.assertEqual(len(dl), 10)
self.assertEqual(dl[0].id, "test0")
self.assertEqual(dl.index("test0"), 0)
dl.reverse()
self.assertEqual(dl[0].id, "test9")
self.assertEqual(dl.index("test0"), 9)
class TestDictList(TestCase):
def setUp(self):
self.obj = Object("test1")
self.list = DictList()
self.list.append(self.obj)
def testAppend(self):
obj2 = Object("test2")
self.list.append(obj2)
self.assertRaises(ValueError, self.list.append, Object("test1"))
self.assertEqual(self.list.index(obj2), 1)
self.assertEqual(self.list[1], obj2)
self.assertEqual(self.list.get_by_id("test2"), obj2)
self.assertEqual(len(self.list), 2)
def testExtend(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list.extend(obj_list)
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
def testIadd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list += obj_list
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
def testAdd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
sum = self.list + obj_list
self.assertEqual(self.list[0].id, "test1")
self.assertEqual(sum[1].id, "test2")
self.assertEqual(sum.get_by_id("test2"), obj_list[0])
self.assertEqual(sum[8].id, "test9")
self.assertEqual(len(self.list), 1)
self.assertEqual(len(sum), 9)
def __iadd__(self, other):
if not isinstance(other, StrainDesign):
raise AssertionError("Only instances of StrainDesign can be added together")
targets = {}
for target in self.targets:
if target.id not in targets:
targets[target.id] = set()
targets[target.id].add(target)
for target in other.targets:
if target.id not in targets:
targets[target.id] = set()
targets[target.id].add(target)
targets = [next(iter(t)) if len(t) == 1 else EnsembleTarget(id, t) for id, t in six.iteritems(targets)]
self.targets = DictList(targets)
return self
def test_set(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(10))
obj_list[4] = Object("testa")
assert obj_list.index("testa") == 4
assert obj_list[4].id == "testa"
obj_list[5:7] = [Object("testb"), Object("testc")]
assert obj_list.index("testb") == 5
assert obj_list[5].id == "testb"
assert obj_list.index("testc") == 6
assert obj_list[6].id == "testc"
# Even if the object is unique, if it is present twice in the new
# list, it should still raise an exception
with pytest.raises(ValueError):
obj_list.__setitem__(slice(5, 7),
[Object("testd"), Object("testd")])
def _build_targets(self):
targets = DictList()
for reaction in self.reactions:
reaction = self._replace_adapted_metabolites(reaction)
if reaction.id in metanetx.mnx2all:
target = ReactionKnockinTarget(reaction.id, reaction, accession_id=reaction.id, accession_db='metanetx')
else:
target = ReactionKnockinTarget(reaction.id, reaction)
targets.append(target)
for reaction in self.exchanges:
reaction = self._replace_adapted_metabolites(reaction)
targets.append(ReactionKnockinTarget(reaction.id, reaction))
product = self._replace_adapted_metabolites(self.product)
product.lower_bound = 0
targets.append(ReactionKnockinTarget(product.id, product))
return targets
def test_removal(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(2, 10))
del obj_list[3]
assert "test5" not in obj_list
assert obj_list.index(obj_list[-1]) == len(obj_list) - 1
assert len(obj_list) == 7
del obj_list[3:5]
assert "test6" not in obj_list
assert "test7" not in obj_list
assert obj_list.index(obj_list[-1]) == len(obj_list) - 1
assert len(obj_list) == 5
removed = obj_list.pop(1)
assert obj_list.index(obj_list[-1]) == len(obj_list) - 1
assert removed.id == "test3"
assert "test3" not in obj_list
assert len(obj_list) == 4
removed = obj_list.pop()
assert removed.id == "test9"
assert removed.id not in obj_list
assert len(obj_list) == 3
def create_metanetx_universal_model(validate=False, verbose=False):
""" Create an universal model from MetaNetX universal reactions and metabolites.
The MetaNetX metabolite list is very large and includes metabolites that are
not used in any reaction. The returned model only includes metabolites that
are actually used in a reaction.
Parameters
----------
validate : bool, optional
When True, perform validity checks on universal COBRA model
verbose : bool, optional
When True, show warning messages
Returns
-------
cobra.Model
COBRA model object with universal reactions and metabolites
"""
# Create an empty model.
universal = Model('metanetx_universal', name='MetaNetX universal model')
# Download the metabolites file.
metabolite_list = _download_metanetx_file('chem_prop.tsv')
# Map field names to column numbers (MetaNetX may add fields in future).
field_names = {
'MNX_ID': 0,
'Description': 1,
'Formula': 2,
'Charge': 3,
'Mass': 4,
'InChI': 5,
'SMILES': 6,
'Source': 7,
'InChIKey': 8
}
# Accumulate all available Metabolite objects separately. Later when creating
# reactions, metabolites are put in a compartment.
all_metabolites = DictList()
# Create Metabolite objects for all of the metabolites from the downloaded file.
# Add all of the universal metabolites from the list.
LOGGER.info('Started creating Metabolite objects from %d lines in file',
len(metabolite_list))
for index in range(len(metabolite_list)):
if len(metabolite_list[index]
) == 0 or metabolite_list[index][0] == '#':
continue # Skip empty lines and comment lines
fields = metabolite_list[index].split('\t')
if len(fields) < len(field_names):
if verbose:
warn('Skipped metabolite on line {0} with missing fields: {1}'.
format(index, metabolite_list[index]))
continue
# Create cobra.core.Metabolite from MetaNetX metabolite.
metabolite = Metabolite(id=fields[field_names['MNX_ID']],
name=fields[field_names['Description']],
formula=fields[field_names['Formula']])
charge = fields[field_names['Charge']]
metabolite.charge = int(
charge) if len(charge) > 0 and charge != 'NA' else None
mass = fields[field_names['Mass']]
if len(mass) > 0:
metabolite.notes['mass'] = float(mass)
metabolite.notes['InChI'] = fields[field_names['InChI']] \
if len(fields[field_names['InChI']]) > 0 else 'NA'
metabolite.notes['SMILES'] = fields[field_names['SMILES']] \
if len(fields[field_names['SMILES']]) > 0 else 'NA'
metabolite.notes['source'] = fields[field_names['Source']] \
if len(fields[field_names['Source']]) > 0 else 'NA'
metabolite.notes['InChIKey'] = fields[field_names['InChIKey']] \
if len(fields[field_names['InChIKey']]) > 0 else 'NA'
all_metabolites.append(metabolite)
LOGGER.info('Finished creating %d Metabolite objects',
len(all_metabolites))
# Download the compartments file.
compartment_list = _download_metanetx_file('comp_prop.tsv')
# Map field names to column numbers (MetaNetX may add fields in future).
field_names = {'MNX_ID': 0, 'Description': 1, 'Source': 2}
# Add the compartments to the universal model.
LOGGER.info('Started adding compartments from %d lines in file',
len(compartment_list))
for index in range(len(compartment_list)):
if len(compartment_list[index]
) == 0 or compartment_list[index][0] == '#':
continue # Skip empty lines and comment lines
fields = compartment_list[index].split('\t')
if len(fields) < len(field_names):
if verbose:
warn(
'Skipped compartment on line {0} with missing fields: {1}'.
format(index, compartment_list[index]))
continue
universal.compartments[fields[field_names['MNX_ID']]] = fields[
field_names['Description']]
LOGGER.info('Finished adding {0} compartments to universal model'.format(
len(universal.compartments)))
# Download the reactions file.
reaction_list = _download_metanetx_file('reac_prop.tsv')
# Map field names to column numbers (hopefully MetaNetX doesn't change this).
field_names = {
'MNX_ID': 0,
'Equation': 1,
'Description': 2,
'Balance': 3,
'EC': 4,
'Source': 5
}
# Accumulate Reaction and Metabolite objects separately because it is faster
# than adding them one at a time to a model.
reactions = DictList()
metabolites = DictList()
# Create Reaction objects for all of the reactions from the downloaded file.
LOGGER.info('Started creating Reaction objects from %d lines in file',
len(reaction_list))
for index in range(len(reaction_list)):
if len(reaction_list[index]) == 0 or reaction_list[index][0] == '#':
continue # Skip empty lines and comment lines
fields = reaction_list[index].split('\t')
if len(fields) != len(field_names):
if verbose:
warn('Skipped reaction on line {0} with missing fields: {1}'.
format(index, reaction_list[index]))
continue
# Create cobra.core.Reaction from MetaNetX reaction.
metabolite_info = _parse_metanetx_equation(
fields[field_names['Equation']])
if metabolite_info is None:
if verbose:
warn(
'Could not parse equation for reaction {0} on line {1}: {2}'
.format(fields[field_names['MNX_ID']], index,
fields[field_names['Equation']]))
continue
rxn_mets = dict()
for metabolite_id in metabolite_info:
try:
rxn_mets[metabolites.get_by_id(
metabolite_id
)] = metabolite_info[metabolite_id]['coefficient']
except KeyError:
metabolite = all_metabolites.get_by_id(
metabolite_info[metabolite_id]['mnx_id']).copy()
metabolite.id = metabolite_id
metabolite.compartment = metabolite_info[metabolite_id][
'compartment']
metabolites.append(metabolite)
rxn_mets[metabolite] = metabolite_info[metabolite_id][
'coefficient']
reaction = Reaction(id=fields[field_names['MNX_ID']],
name=fields[field_names['MNX_ID']],
lower_bound=-1000.0,
upper_bound=1000.0)
reaction.add_metabolites(rxn_mets)
if len(fields[field_names['EC']]) > 0:
reaction.notes['EC_number'] = fields[field_names['EC']]
if len(fields[field_names['Source']]) > 1:
parts = fields[field_names['Source']].split(':')
if len(parts) == 2:
reaction.notes['aliases'] = {parts[0]: parts[1]}
else:
if verbose:
warn('Could not parse source for {0}: {1}'.format(
fields[field_names['MNX_ID']],
fields[field_names['Source']]))
reactions.append(reaction)
LOGGER.info('Finished creating %d Reaction objects', len(reactions))
# Add the reactions to the universal model.
universal.add_reactions(reactions)
LOGGER.info('Finished adding Reaction objects to universal model')
# If requested, validate the COBRA model.
if validate:
warn('Coming soon')
return universal
def __init__(self, targets):
self.targets = DictList(targets)
class TestDictList(TestCase):
def setUp(self):
self.obj = Object("test1")
self.list = DictList()
self.list.append(self.obj)
def testContains(self):
self.assertIn(self.obj, self.list)
self.assertIn(self.obj.id, self.list)
self.assertNotIn(Object("not_in"), self.list)
self.assertNotIn('not_in', self.list)
def testIndex(self):
self.assertEqual(self.list.index("test1"), 0)
self.assertEqual(self.list.index(self.obj), 0)
self.assertRaises(ValueError, self.list.index, "f")
self.assertRaises(ValueError, self.list.index, Object("f"))
# ensure trying to index with an object that is a different object
# also raises an error
self.assertRaises(ValueError, self.list.index, Object("test1"))
def testIndependent(self):
a = DictList([Object("o1"), Object("o2")])
b = DictList()
self.assertIn("o1", a)
self.assertNotIn("o1", b)
b.append(Object("o3"))
self.assertNotIn("o3", a)
self.assertIn("o3", b)
def testAppend(self):
obj2 = Object("test2")
self.list.append(obj2)
self.assertRaises(ValueError, self.list.append, Object("test1"))
self.assertEqual(self.list.index(obj2), 1)
self.assertEqual(self.list[1], obj2)
self.assertIs(self.list.get_by_id("test2"), obj2)
self.assertEqual(len(self.list), 2)
def testInsert(self):
obj2 = Object("a")
self.list.insert(0, obj2)
self.assertEqual(self.list.index(obj2), 0)
self.assertEqual(self.list.index("test1"), 1)
self.assertIs(self.list.get_by_id("a"), obj2)
self.assertEqual(len(self.list), 2)
self.assertRaises(ValueError, self.list.append, obj2)
def testExtend(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list.extend(obj_list)
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
self.assertRaises(ValueError, self.list.extend, [Object("test1")])
# Even if the object is unique, if it is present twice in the new
# list, it should still raise an exception
self.assertRaises(ValueError, self.list.extend,
[Object("testd"), Object("testd")])
def testIadd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list += obj_list
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
def testAdd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
sum = self.list + obj_list
self.assertIsNot(sum, self.list)
self.assertIsNot(sum, obj_list)
self.assertEqual(self.list[0].id, "test1")
self.assertEqual(sum[1].id, "test2")
self.assertEqual(sum.get_by_id("test2"), obj_list[0])
self.assertEqual(sum[8].id, "test9")
self.assertEqual(len(self.list), 1)
self.assertEqual(len(sum), 9)
def testInitCopy(self):
self.list.append(Object("test2"))
copied = DictList(self.list)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIs(self.list[i], copied[i])
self.assertIs(v, copied.get_by_id(v.id))
def testSlice(self):
self.list.append(Object("test2"))
self.list.append(Object("test3"))
sliced = self.list[:-1]
self.assertIsNot(self.list, sliced)
self.assertIsInstance(sliced, self.list.__class__)
self.assertEqual(len(self.list), len(sliced) + 1)
for i, v in enumerate(sliced):
self.assertEqual(self.list[i].id, sliced[i].id)
self.assertEqual(i, sliced.index(v.id))
self.assertIs(self.list[i], sliced[i])
self.assertIs(self.list[i], sliced.get_by_id(v.id))
def testCopy(self):
self.list.append(Object("test2"))
copied = copy(self.list)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIs(self.list[i], copied[i])
self.assertIs(v, copied.get_by_id(v.id))
def testDeepcopy(self):
self.list.append(Object("test2"))
copied = deepcopy(self.list)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIsNot(self.list[i], copied[i])
self.assertIsNot(v, copied.get_by_id(v.id))
def testPickle(self):
self.list.append(Object("test2"))
for protocol in range(HIGHEST_PROTOCOL):
pickle_str = dumps(self.list, protocol=protocol)
copied = loads(pickle_str)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIsNot(self.list[i], copied[i])
self.assertIsNot(v, copied.get_by_id(v.id))
def testQuery(self):
obj2 = Object("test2")
obj2.name = "foobar1"
self.list.append(obj2)
result = self.list.query("test1") # matches only test1
self.assertEqual(len(result), 1)
self.assertEqual(result[0], self.obj)
result = self.list.query("foo", "name") # matches only test2
self.assertEqual(len(result), 1)
self.assertEqual(result[0], obj2)
result = self.list.query("test") # matches test1 and test2
self.assertEqual(len(result), 2)
# test with a regular expression
result = self.list.query(re.compile("test[0-9]"))
self.assertEqual(len(result), 2)
result = self.list.query(re.compile("test[29]"))
self.assertEqual(len(result), 1)
# test query of name
result = self.list.query(re.compile("foobar."), "name")
self.assertEqual(len(result), 1)
def testRemoval(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(2, 10))
del obj_list[3]
self.assertNotIn("test5", obj_list)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
self.assertEqual(len(obj_list), 7)
del obj_list[3:5]
self.assertNotIn("test6", obj_list)
self.assertNotIn("test7", obj_list)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
self.assertEqual(len(obj_list), 5)
removed = obj_list.pop(1)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
self.assertEqual(removed.id, "test3")
self.assertNotIn("test3", obj_list)
self.assertEqual(len(obj_list), 4)
removed = obj_list.pop()
self.assertEqual(removed.id, "test9")
self.assertNotIn(removed.id, obj_list)
self.assertEqual(len(obj_list), 3)
def testSet(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(10))
obj_list[4] = Object("testa")
self.assertEqual(obj_list.index("testa"), 4)
self.assertEqual(obj_list[4].id, "testa")
obj_list[5:7] = [Object("testb"), Object("testc")]
self.assertEqual(obj_list.index("testb"), 5)
self.assertEqual(obj_list[5].id, "testb")
self.assertEqual(obj_list.index("testc"), 6)
self.assertEqual(obj_list[6].id, "testc")
# Even if the object is unique, if it is present twice in the new
# list, it should still raise an exception
self.assertRaises(ValueError, obj_list.__setitem__, slice(5, 7),
[Object("testd"), Object("testd")])
def testSortandReverse(self):
dl = DictList(Object("test%d" % (i)) for i in reversed(range(10)))
self.assertEqual(dl[0].id, "test9")
dl.sort()
self.assertEqual(len(dl), 10)
self.assertEqual(dl[0].id, "test0")
self.assertEqual(dl.index("test0"), 0)
dl.reverse()
self.assertEqual(dl[0].id, "test9")
self.assertEqual(dl.index("test0"), 9)
def testDir(self):
"""makes sure tab complete will work"""
attrs = dir(self.list)
self.assertIn("test1", attrs)
self.assertIn("_dict", attrs) # attribute of DictList
def testUnion(self):
self.list.union([Object("test1"), Object("test2")])
# should only add 1 element
self.assertEqual(len(self.list), 2)
self.assertEqual(self.list.index("test2"), 1)
class TestDictList(TestCase):
def setUp(self):
self.obj = Object("test1")
self.list = DictList()
self.list.append(self.obj)
def testContains(self):
self.assertIn(self.obj, self.list)
self.assertIn(self.obj.id, self.list)
self.assertNotIn(Object("not_in"), self.list)
self.assertNotIn('not_in', self.list)
def testIndex(self):
self.assertEqual(self.list.index("test1"), 0)
self.assertEqual(self.list.index(self.obj), 0)
self.assertRaises(ValueError, self.list.index, "f")
self.assertRaises(ValueError, self.list.index, Object("f"))
def testIndependent(self):
a = DictList([Object("o1"), Object("o2")])
b = DictList()
self.assertIn("o1", a)
self.assertNotIn("o1", b)
b.append(Object("o3"))
self.assertNotIn("o3", a)
self.assertIn("o3", b)
def testAppend(self):
obj2 = Object("test2")
self.list.append(obj2)
self.assertRaises(ValueError, self.list.append, Object("test1"))
self.assertEqual(self.list.index(obj2), 1)
self.assertEqual(self.list[1], obj2)
self.assertEqual(self.list.get_by_id("test2"), obj2)
self.assertEqual(len(self.list), 2)
def testExtend(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list.extend(obj_list)
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
self.assertRaises(ValueError, self.list.extend, [Object("test1")])
# Even if the object is unique, if it is present twice in the new
# list, it should still raise an exception
self.assertRaises(ValueError, self.list.extend,
[Object("testd"), Object("testd")])
def testIadd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list += obj_list
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
def testAdd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
sum = self.list + obj_list
self.assertIsNot(sum, self.list)
self.assertIsNot(sum, obj_list)
self.assertEqual(self.list[0].id, "test1")
self.assertEqual(sum[1].id, "test2")
self.assertEqual(sum.get_by_id("test2"), obj_list[0])
self.assertEqual(sum[8].id, "test9")
self.assertEqual(len(self.list), 1)
self.assertEqual(len(sum), 9)
def testInitCopy(self):
self.list.append(Object("test2"))
copied = DictList(self.list)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIs(self.list[i], copied[i])
self.assertIs(v, copied.get_by_id(v.id))
def testSlice(self):
self.list.append(Object("test2"))
self.list.append(Object("test3"))
sliced = self.list[:-1]
self.assertIsNot(self.list, sliced)
self.assertIsInstance(sliced, self.list.__class__)
self.assertEqual(len(self.list), len(sliced) + 1)
for i, v in enumerate(sliced):
self.assertEqual(self.list[i].id, sliced[i].id)
self.assertEqual(i, sliced.index(v.id))
self.assertIs(self.list[i], sliced[i])
self.assertIs(self.list[i], sliced.get_by_id(v.id))
def testCopy(self):
self.list.append(Object("test2"))
copied = copy(self.list)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIs(self.list[i], copied[i])
self.assertIs(v, copied.get_by_id(v.id))
def testDeepcopy(self):
self.list.append(Object("test2"))
copied = deepcopy(self.list)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIsNot(self.list[i], copied[i])
self.assertIsNot(v, copied.get_by_id(v.id))
def testPickle(self):
self.list.append(Object("test2"))
for protocol in range(HIGHEST_PROTOCOL):
pickle_str = dumps(self.list, protocol=protocol)
copied = loads(pickle_str)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIsNot(self.list[i], copied[i])
self.assertIsNot(v, copied.get_by_id(v.id))
def testQuery(self):
obj2 = Object("test2")
self.list.append(obj2)
result = self.list.query("test1") # matches only test1
self.assertEqual(len(result), 1)
self.assertEqual(result[0], self.obj)
result = self.list.query("test") # matches test1 and test2
self.assertEqual(len(result), 2)
def testRemoval(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(2, 10))
del obj_list[3]
self.assertNotIn("test5", obj_list)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
del obj_list[3:5]
self.assertNotIn("test6", obj_list)
self.assertNotIn("test7", obj_list)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
removed = obj_list.pop(1)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
self.assertEqual(removed.id, "test3")
self.assertNotIn("test3", obj_list)
def testSet(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(10))
obj_list[4] = Object("testa")
self.assertEqual(obj_list.index("testa"), 4)
self.assertEqual(obj_list[4].id, "testa")
obj_list[5:7] = [Object("testb"), Object("testc")]
self.assertEqual(obj_list.index("testb"), 5)
self.assertEqual(obj_list[5].id, "testb")
self.assertEqual(obj_list.index("testc"), 6)
self.assertEqual(obj_list[6].id, "testc")
# Even if the object is unique, if it is present twice in the new
# list, it should still raise an exception
self.assertRaises(ValueError, obj_list.__setitem__, slice(5, 7),
[Object("testd"), Object("testd")])
def setUp(self):
self.obj = Object("test1")
self.list = DictList()
self.list.append(self.obj)
def __init__(self, *args):
Model.__init__(self, *args)
self.global_info = {}
self.stoichiometric_data = DictList()
self.complex_data = DictList()
self.modification_data = DictList()
self.translation_data = DictList()
self.transcription_data = DictList()
self.generic_data = DictList()
self.tRNA_data = DictList()
self.translocation_data = DictList()
self.posttranslation_data = DictList()
self.subreaction_data = DictList()
self.process_data = DictList()
# create the biomass/dilution constraint
self._biomass = Constraint("biomass")
self._biomass_dilution = SummaryVariable("biomass_dilution")
self._biomass_dilution.add_metabolites({self._biomass: -1})
self.add_reaction(self._biomass_dilution)
self._biomass_dilution.upper_bound = mu
self._biomass_dilution.lower_bound = mu
# Unmodeled protein is handled by converting protein_biomass to
# biomass, and requiring production of the appropriate amount of dummy
# protein
self._unmodeled_protein_fraction = None
self._protein_biomass = Constraint("protein_biomass")
self._protein_biomass_dilution = SummaryVariable("protein_biomass_dilution")
self._protein_biomass_dilution.add_metabolites({
self._protein_biomass: -1,
self._biomass: 1,
})
self._mRNA_biomass = Constraint("mRNA_biomass")
self._mRNA_biomass_dilution = SummaryVariable("mRNA_biomass_dilution")
self._mRNA_biomass_dilution.add_metabolites({
self._mRNA_biomass: -1,
self._biomass: 1,
})
self._tRNA_biomass = Constraint("tRNA_biomass")
self._tRNA_biomass_dilution = SummaryVariable("tRNA_biomass_dilution")
self._tRNA_biomass_dilution.add_metabolites({
self._tRNA_biomass: -1,
self._biomass: 1,
})
self._rRNA_biomass = Constraint("rRNA_biomass")
self._rRNA_biomass_dilution = SummaryVariable("rRNA_biomass_dilution")
self._rRNA_biomass_dilution.add_metabolites({
self._rRNA_biomass: -1,
self._biomass: 1,
})
self._ncRNA_biomass = Constraint("ncRNA_biomass")
self._ncRNA_biomass_dilution = SummaryVariable("ncRNA_biomass_dilution")
self._ncRNA_biomass_dilution.add_metabolites({
self._ncRNA_biomass: -1,
self._biomass: 1,
})
self.add_reactions((self._protein_biomass_dilution,
self._mRNA_biomass_dilution,
self._tRNA_biomass_dilution,
self._rRNA_biomass_dilution,
self._ncRNA_biomass_dilution))
self._DNA_biomass = Constraint("DNA_biomass")
self._DNA_biomass_dilution = SummaryVariable("DNA_biomass_dilution")
self._DNA_biomass_dilution.add_metabolites({
self._DNA_biomass: -1e-3,
self._biomass: 1e-3,
})
self._DNA_biomass_dilution.lower_bound = mu
self._DNA_biomass_dilution.upper_bound = mu
class TestDictList(TestCase):
def setUp(self):
self.obj = Object("test1")
self.list = DictList()
self.list.append(self.obj)
def testContains(self):
self.assertIn(self.obj, self.list)
self.assertIn(self.obj.id, self.list)
self.assertNotIn(Object("not_in"), self.list)
self.assertNotIn('not_in', self.list)
def testIndex(self):
self.assertEqual(self.list.index("test1"), 0)
self.assertEqual(self.list.index(self.obj), 0)
self.assertRaises(ValueError, self.list.index, "f")
self.assertRaises(ValueError, self.list.index, Object("f"))
# ensure trying to index with an object that is a different object
# also raises an error
self.assertRaises(ValueError, self.list.index, Object("test1"))
def testIndependent(self):
a = DictList([Object("o1"), Object("o2")])
b = DictList()
self.assertIn("o1", a)
self.assertNotIn("o1", b)
b.append(Object("o3"))
self.assertNotIn("o3", a)
self.assertIn("o3", b)
def testAppend(self):
obj2 = Object("test2")
self.list.append(obj2)
self.assertRaises(ValueError, self.list.append, Object("test1"))
self.assertEqual(self.list.index(obj2), 1)
self.assertEqual(self.list[1], obj2)
self.assertIs(self.list.get_by_id("test2"), obj2)
self.assertEqual(len(self.list), 2)
def testInsert(self):
obj2 = Object("a")
self.list.insert(0, obj2)
self.assertEqual(self.list.index(obj2), 0)
self.assertEqual(self.list.index("test1"), 1)
self.assertIs(self.list.get_by_id("a"), obj2)
self.assertEqual(len(self.list), 2)
self.assertRaises(ValueError, self.list.append, obj2)
def testExtend(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list.extend(obj_list)
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
self.assertRaises(ValueError, self.list.extend, [Object("test1")])
# Even if the object is unique, if it is present twice in the new
# list, it should still raise an exception
self.assertRaises(ValueError, self.list.extend,
[Object("testd"), Object("testd")])
def testIadd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list += obj_list
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
def testAdd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
sum = self.list + obj_list
self.assertIsNot(sum, self.list)
self.assertIsNot(sum, obj_list)
self.assertEqual(self.list[0].id, "test1")
self.assertEqual(sum[1].id, "test2")
self.assertEqual(sum.get_by_id("test2"), obj_list[0])
self.assertEqual(sum[8].id, "test9")
self.assertEqual(len(self.list), 1)
self.assertEqual(len(sum), 9)
def testInitCopy(self):
self.list.append(Object("test2"))
copied = DictList(self.list)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIs(self.list[i], copied[i])
self.assertIs(v, copied.get_by_id(v.id))
def testSlice(self):
self.list.append(Object("test2"))
self.list.append(Object("test3"))
sliced = self.list[:-1]
self.assertIsNot(self.list, sliced)
self.assertIsInstance(sliced, self.list.__class__)
self.assertEqual(len(self.list), len(sliced) + 1)
for i, v in enumerate(sliced):
self.assertEqual(self.list[i].id, sliced[i].id)
self.assertEqual(i, sliced.index(v.id))
self.assertIs(self.list[i], sliced[i])
self.assertIs(self.list[i], sliced.get_by_id(v.id))
def testCopy(self):
self.list.append(Object("test2"))
copied = copy(self.list)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIs(self.list[i], copied[i])
self.assertIs(v, copied.get_by_id(v.id))
def testDeepcopy(self):
self.list.append(Object("test2"))
copied = deepcopy(self.list)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIsNot(self.list[i], copied[i])
self.assertIsNot(v, copied.get_by_id(v.id))
def testPickle(self):
self.list.append(Object("test2"))
for protocol in range(HIGHEST_PROTOCOL):
pickle_str = dumps(self.list, protocol=protocol)
copied = loads(pickle_str)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIsNot(self.list[i], copied[i])
self.assertIsNot(v, copied.get_by_id(v.id))
def testQuery(self):
obj2 = Object("test2")
obj2.name = "foobar1"
self.list.append(obj2)
result = self.list.query("test1") # matches only test1
self.assertEqual(len(result), 1)
self.assertEqual(result[0], self.obj)
result = self.list.query("foo", "name") # matches only test2
self.assertEqual(len(result), 1)
self.assertEqual(result[0], obj2)
result = self.list.query("test") # matches test1 and test2
self.assertEqual(len(result), 2)
# test with a regular expression
result = self.list.query(re.compile("test[0-9]"))
self.assertEqual(len(result), 2)
result = self.list.query(re.compile("test[29]"))
self.assertEqual(len(result), 1)
# test query of name
result = self.list.query(re.compile("foobar."), "name")
self.assertEqual(len(result), 1)
def testRemoval(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(2, 10))
del obj_list[3]
self.assertNotIn("test5", obj_list)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
self.assertEqual(len(obj_list), 7)
del obj_list[3:5]
self.assertNotIn("test6", obj_list)
self.assertNotIn("test7", obj_list)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
self.assertEqual(len(obj_list), 5)
removed = obj_list.pop(1)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
self.assertEqual(removed.id, "test3")
self.assertNotIn("test3", obj_list)
self.assertEqual(len(obj_list), 4)
removed = obj_list.pop()
self.assertEqual(removed.id, "test9")
self.assertNotIn(removed.id, obj_list)
self.assertEqual(len(obj_list), 3)
def testSet(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(10))
obj_list[4] = Object("testa")
self.assertEqual(obj_list.index("testa"), 4)
self.assertEqual(obj_list[4].id, "testa")
obj_list[5:7] = [Object("testb"), Object("testc")]
self.assertEqual(obj_list.index("testb"), 5)
self.assertEqual(obj_list[5].id, "testb")
self.assertEqual(obj_list.index("testc"), 6)
self.assertEqual(obj_list[6].id, "testc")
# Even if the object is unique, if it is present twice in the new
# list, it should still raise an exception
self.assertRaises(ValueError, obj_list.__setitem__, slice(5, 7),
[Object("testd"), Object("testd")])
def testSortandReverse(self):
dl = DictList(Object("test%d" % (i)) for i in reversed(range(10)))
self.assertEqual(dl[0].id, "test9")
dl.sort()
self.assertEqual(len(dl), 10)
self.assertEqual(dl[0].id, "test0")
self.assertEqual(dl.index("test0"), 0)
dl.reverse()
self.assertEqual(dl[0].id, "test9")
self.assertEqual(dl.index("test0"), 9)
def testDir(self):
"""makes sure tab complete will work"""
attrs = dir(self.list)
self.assertIn("test1", attrs)
self.assertIn("_dict", attrs) # attribute of DictList
def testUnion(self):
self.list.union([Object("test1"), Object("test2")])
# should only add 1 element
self.assertEqual(len(self.list), 2)
self.assertEqual(self.list.index("test2"), 1)
class StrainDesign(object):
"""
A StrainDesign is a collection of targets in a COBRA model. The targets, identified by a StrainDesignMethod,
map elements in the model that need to be modified to achieve the objective of the design method.
"""
def __init__(self, targets):
self.targets = DictList(targets)
def __str__(self):
return ", ".join(str(t) for t in self.targets)
def __repr__(self):
return "<StrainDesign [" + ";".join(repr(t)
for t in self.targets) + "]>"
def __iter__(self):
return iter(self.targets)
def __len__(self):
return len(self.targets)
def __contains__(self, item):
if isinstance(item, Target):
if item in self.targets:
return item == self.targets.get_by_id(item.id)
else:
return False
elif isinstance(item, six.string_types):
return item in self.targets
else:
return False
def __eq__(self, other):
if isinstance(other, StrainDesign):
if len(self) != len(other):
return False
else:
return all(t in other for t in self.targets) and all(
t in self for t in other.targets)
else:
return False
def apply(self, model):
for target in self.targets:
target.apply(model)
def __add__(self, other):
if not isinstance(other, StrainDesign):
raise AssertionError(
"Only instances of StrainDesign can be added together")
targets = {}
for target in self.targets:
if target.id not in targets:
targets[target.id] = set()
targets[target.id].add(target)
for target in other.targets:
if target.id not in targets:
targets[target.id] = set()
targets[target.id].add(target)
targets = [
next(iter(t)) if len(t) == 1 else EnsembleTarget(id, t)
for id, t in six.iteritems(targets)
]
return StrainDesign(targets)
def __iadd__(self, other):
if not isinstance(other, StrainDesign):
raise AssertionError(
"Only instances of StrainDesign can be added together")
targets = {}
for target in self.targets:
if target.id not in targets:
targets[target.id] = set()
targets[target.id].add(target)
for target in other.targets:
if target.id not in targets:
targets[target.id] = set()
targets[target.id].add(target)
targets = [
next(iter(t)) if len(t) == 1 else EnsembleTarget(id, t)
for id, t in six.iteritems(targets)
]
self.targets = DictList(targets)
return self
def _repr_html_(self):
return " ".join(t._repr_html_() for t in self.targets)
def to_gnomic(self):
return Genotype([target.to_gnomic() for target in self.targets])
def dict_list():
obj = Object("test1")
test_list = DictList()
test_list.append(obj)
return obj, test_list
class StrainDesign(object):
"""
A StrainDesign is a collection of targets in a COBRA model. The targets, identified by a StrainDesignMethod,
map elements in the model that need to be modified to achieve the objective of the design method.
"""
def __init__(self, targets):
self.targets = DictList(targets)
def __str__(self):
return ", ".join(str(t) for t in self.targets)
def __repr__(self):
return "<StrainDesign [" + ";".join(repr(t) for t in self.targets) + "]>"
def __iter__(self):
return iter(self.targets)
def __len__(self):
return len(self.targets)
def __contains__(self, item):
if isinstance(item, Target):
if item in self.targets:
return item == self.targets.get_by_id(item.id)
else:
return False
elif isinstance(item, six.string_types):
return item in self.targets
else:
return False
def __eq__(self, other):
if isinstance(other, StrainDesign):
if len(self) != len(other):
return False
else:
return all(t in other for t in self.targets) and all(t in self for t in other.targets)
else:
return False
def apply(self, model):
for target in self.targets:
target.apply(model)
def __add__(self, other):
if not isinstance(other, StrainDesign):
raise AssertionError("Only instances of StrainDesign can be added together")
targets = {}
for target in self.targets:
if target.id not in targets:
targets[target.id] = set()
targets[target.id].add(target)
for target in other.targets:
if target.id not in targets:
targets[target.id] = set()
targets[target.id].add(target)
targets = [next(iter(t)) if len(t) == 1 else EnsembleTarget(id, t) for id, t in six.iteritems(targets)]
return StrainDesign(targets)
def __iadd__(self, other):
if not isinstance(other, StrainDesign):
raise AssertionError("Only instances of StrainDesign can be added together")
targets = {}
for target in self.targets:
if target.id not in targets:
targets[target.id] = set()
targets[target.id].add(target)
for target in other.targets:
if target.id not in targets:
targets[target.id] = set()
targets[target.id].add(target)
targets = [next(iter(t)) if len(t) == 1 else EnsembleTarget(id, t) for id, t in six.iteritems(targets)]
self.targets = DictList(targets)
return self
def _repr_html_(self):
return " ".join(t._repr_html_() for t in self.targets)
def to_gnomic(self):
return Genotype([target.to_gnomic() for target in self.targets])
class TestDictList(TestCase):
def setUp(self):
self.obj = Object("test1")
self.list = DictList()
self.list.append(self.obj)
def testContains(self):
self.assertIn(self.obj, self.list)
self.assertIn(self.obj.id, self.list)
self.assertNotIn(Object("not_in"), self.list)
self.assertNotIn('not_in', self.list)
def testIndex(self):
self.assertEqual(self.list.index("test1"), 0)
self.assertEqual(self.list.index(self.obj), 0)
self.assertRaises(ValueError, self.list.index, "f")
self.assertRaises(ValueError, self.list.index, Object("f"))
def testIndependent(self):
a = DictList([Object("o1"), Object("o2")])
b = DictList()
self.assertIn("o1", a)
self.assertNotIn("o1", b)
b.append(Object("o3"))
self.assertNotIn("o3", a)
self.assertIn("o3", b)
def testAppend(self):
obj2 = Object("test2")
self.list.append(obj2)
self.assertRaises(ValueError, self.list.append, Object("test1"))
self.assertEqual(self.list.index(obj2), 1)
self.assertEqual(self.list[1], obj2)
self.assertEqual(self.list.get_by_id("test2"), obj2)
self.assertEqual(len(self.list), 2)
def testExtend(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list.extend(obj_list)
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
self.assertRaises(ValueError, self.list.extend, [Object("test1")])
# Even if the object is unique, if it is present twice in the new
# list, it should still raise an exception
self.assertRaises(ValueError, self.list.extend,
[Object("testd"), Object("testd")])
def testIadd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list += obj_list
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
def testAdd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
sum = self.list + obj_list
self.assertIsNot(sum, self.list)
self.assertIsNot(sum, obj_list)
self.assertEqual(self.list[0].id, "test1")
self.assertEqual(sum[1].id, "test2")
self.assertEqual(sum.get_by_id("test2"), obj_list[0])
self.assertEqual(sum[8].id, "test9")
self.assertEqual(len(self.list), 1)
self.assertEqual(len(sum), 9)
def testInitCopy(self):
self.list.append(Object("test2"))
copied = DictList(self.list)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIs(self.list[i], copied[i])
self.assertIs(v, copied.get_by_id(v.id))
def testSlice(self):
self.list.append(Object("test2"))
self.list.append(Object("test3"))
sliced = self.list[:-1]
self.assertIsNot(self.list, sliced)
self.assertIsInstance(sliced, self.list.__class__)
self.assertEqual(len(self.list), len(sliced) + 1)
for i, v in enumerate(sliced):
self.assertEqual(self.list[i].id, sliced[i].id)
self.assertEqual(i, sliced.index(v.id))
self.assertIs(self.list[i], sliced[i])
self.assertIs(self.list[i], sliced.get_by_id(v.id))
def testCopy(self):
self.list.append(Object("test2"))
copied = copy(self.list)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIs(self.list[i], copied[i])
self.assertIs(v, copied.get_by_id(v.id))
def testDeepcopy(self):
self.list.append(Object("test2"))
copied = deepcopy(self.list)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIsNot(self.list[i], copied[i])
self.assertIsNot(v, copied.get_by_id(v.id))
def testPickle(self):
self.list.append(Object("test2"))
for protocol in range(HIGHEST_PROTOCOL):
pickle_str = dumps(self.list, protocol=protocol)
copied = loads(pickle_str)
self.assertIsNot(self.list, copied)
self.assertIsInstance(copied, self.list.__class__)
self.assertEqual(len(self.list), len(copied))
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertEqual(i, copied.index(v.id))
self.assertIsNot(self.list[i], copied[i])
self.assertIsNot(v, copied.get_by_id(v.id))
def testQuery(self):
obj2 = Object("test2")
self.list.append(obj2)
result = self.list.query("test1") # matches only test1
self.assertEqual(len(result), 1)
self.assertEqual(result[0], self.obj)
result = self.list.query("test") # matches test1 and test2
self.assertEqual(len(result), 2)
def testRemoval(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(2, 10))
del obj_list[3]
self.assertNotIn("test5", obj_list)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
del obj_list[3:5]
self.assertNotIn("test6", obj_list)
self.assertNotIn("test7", obj_list)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
removed = obj_list.pop(1)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
self.assertEqual(removed.id, "test3")
self.assertNotIn("test3", obj_list)
def testSet(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(10))
obj_list[4] = Object("testa")
self.assertEqual(obj_list.index("testa"), 4)
self.assertEqual(obj_list[4].id, "testa")
obj_list[5:7] = [Object("testb"), Object("testc")]
self.assertEqual(obj_list.index("testb"), 5)
self.assertEqual(obj_list[5].id, "testb")
self.assertEqual(obj_list.index("testc"), 6)
self.assertEqual(obj_list[6].id, "testc")
# Even if the object is unique, if it is present twice in the new
# list, it should still raise an exception
self.assertRaises(ValueError, obj_list.__setitem__, slice(5, 7),
[Object("testd"), Object("testd")])
def __init__(self, targets):
self.targets = DictList(targets)
def dict_list():
obj = Object("test1")
test_list = DictList()
test_list.append(obj)
return obj, test_list
def __init__(self, enzymes = None, scaled = False, *args, **kwargs):
ExpressionReaction.__init__(self, scaled, *args, **kwargs)
self.enzymes = DictList()
if enzymes:
self.add_enzymes(enzymes)
class TestDictList(TestCase):
def setUp(self):
self.obj = Object("test1")
self.list = DictList()
self.list.append(self.obj)
def testAppend(self):
obj2 = Object("test2")
self.list.append(obj2)
self.assertRaises(ValueError, self.list.append,
Object("test1"))
self.assertEqual(self.list.index(obj2), 1)
self.assertEqual(self.list[1], obj2)
self.assertEqual(self.list.get_by_id("test2"), obj2)
self.assertEqual(len(self.list), 2)
def testExtend(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list.extend(obj_list)
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
def testIadd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list += obj_list
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
def testAdd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
sum = self.list + obj_list
self.assertEqual(self.list[0].id, "test1")
self.assertEqual(sum[1].id, "test2")
self.assertEqual(sum.get_by_id("test2"), obj_list[0])
self.assertEqual(sum[8].id, "test9")
self.assertEqual(len(self.list), 1)
self.assertEqual(len(sum), 9)
def testDeepcopy(self):
from copy import deepcopy
copied = deepcopy(self.list)
for i, v in enumerate(self.list):
assert self.list[i].id == copied[i].id
assert self.list[i] is not copied[i]
def testQuery(self):
obj2 = Object("test2")
self.list.append(obj2)
result = self.list.query("test1") # matches only test1
self.assertEqual(len(result), 1)
self.assertEqual(result[0], self.obj)
result = self.list.query("test") # matches test1 and test2
self.assertEqual(len(result), 2)
class MEModel(Model):
def __init__(self, *args):
Model.__init__(self, *args)
self.global_info = {}
self.process_data = DictList()
# create the biomass/dilution constraint
self._biomass = Constraint("biomass")
self._biomass_dilution = SummaryVariable("biomass_dilution")
self._biomass_dilution.add_metabolites({self._biomass: -1})
self.add_reactions([self._biomass_dilution])
self._biomass_dilution.upper_bound = mu
self._biomass_dilution.lower_bound = mu
# maintenance energy
self._gam = 0.
self._ngam = 0.
# Unmodeled protein is handled by converting protein_biomass to
# biomass, and requiring production of the appropriate amount of dummy
# protein
self._unmodeled_protein_fraction = None
def add_biomass_constraints_to_model(self, biomass_types):
for biomass_type in biomass_types:
if '_biomass' not in biomass_type:
raise ValueError('Biomass types should be suffixed with '
'"_biomass"')
constraint_obj = Constraint(biomass_type)
summary_variable_obj = SummaryVariable("%s_to_biomass" %
biomass_type)
summary_variable_obj.add_metabolites({
constraint_obj: -1,
self._biomass: 1
})
self.add_reactions([summary_variable_obj])
@property
def unmodeled_protein(self):
return self.metabolites.get_by_id("protein_dummy")
@property
def unmodeled_protein_fraction(self):
return self._unmodeled_protein_fraction
@property
def unmodeled_protein_biomass(self):
return self.metabolites.get_by_id('unmodeled_protein_biomass')
@unmodeled_protein_fraction.setter
def unmodeled_protein_fraction(self, value):
if 'protein_biomass_to_biomass' not in self.reactions:
raise UserWarning("Must add SummaryVariable handling the protein"
"biomass constraint (via "
":meth:`add_biomass_constraints_to_model`) "
"before defining the unmodeled protein fraction")
# see the Biomass_formulations for an explanation
amount = value / (1 - value)
self.reactions.protein_biomass_to_biomass.add_metabolites(
{self.unmodeled_protein_biomass: -amount}, combine=False)
self.reactions.protein_biomass_to_biomass.add_metabolites(
{self._biomass: 1 + amount}, combine=False)
self._unmodeled_protein_fraction = value
@property
def gam(self):
return self._gam
@gam.setter
def gam(self, value):
if 'GAM' not in self.reactions:
warn('Adding GAM reaction to model')
self.add_reactions([SummaryVariable("GAM")])
self.reactions.GAM.lower_bound = mu
atp_hydrolysis = {
'atp_c': -1,
'h2o_c': -1,
'adp_c': 1,
'h_c': 1,
'pi_c': 1
}
for met, coeff in iteritems(atp_hydrolysis):
self.reactions.GAM.add_metabolites({met: value * coeff},
combine=False)
self._gam = value
@property
def ngam(self):
return self._ngam
@ngam.setter
def ngam(self, value):
if 'ATPM' not in self.reactions:
warn('Adding ATPM reaction to model')
atp_hydrolysis = {
'atp_c': -1,
'h2o_c': -1,
'adp_c': 1,
'h_c': 1,
'pi_c': 1
}
self.add_reactions([SummaryVariable("ATPM")])
self.reactions.ATPM.add_metabolites(atp_hydrolysis)
self.reactions.ATPM.lower_bound = value
self._ngam = value
@property
def stoichiometric_data(self):
for data in self.process_data:
if isinstance(data, processdata.StoichiometricData):
yield data
@property
def complex_data(self):
for data in self.process_data:
if isinstance(data, processdata.ComplexData):
yield data
@property
def translation_data(self):
for data in self.process_data:
if isinstance(data, processdata.TranslationData):
yield data
@property
def transcription_data(self):
for data in self.process_data:
if isinstance(data, processdata.TranscriptionData):
yield data
@property
def generic_data(self):
for data in self.process_data:
if isinstance(data, processdata.GenericData):
yield data
@property
def tRNA_data(self):
for data in self.process_data:
if isinstance(data, processdata.tRNAData):
yield data
@property
def translocation_data(self):
for data in self.process_data:
if isinstance(data, processdata.TranslocationData):
yield data
@property
def posttranslation_data(self):
for data in self.process_data:
if isinstance(data, processdata.PostTranslationData):
yield data
@property
def subreaction_data(self):
for data in self.process_data:
if isinstance(data, processdata.SubreactionData):
yield data
def get_metabolic_flux(self, solution=None):
"""extract the flux state for metabolic reactions"""
if solution is None:
solution = self.solution
if solution.status != "optimal":
raise ValueError("solution status '%s' is not 'optimal'" %
solution.status)
flux_dict = {r.id: 0 for r in self.stoichiometric_data}
for reaction in self.reactions:
if isinstance(reaction, MetabolicReaction):
m_reaction_id = reaction.stoichiometric_data.id
if reaction.reverse:
flux_dict[m_reaction_id] -= solution.x_dict[reaction.id]
else:
flux_dict[m_reaction_id] += solution.x_dict[reaction.id]
elif reaction.id.startswith("EX_") or reaction.id.startswith("DM"):
flux_dict[reaction.id] = solution.x_dict[reaction.id]
return flux_dict
def get_transcription_flux(self, solution=None):
"""extract the transcription flux state"""
if solution is None:
solution = self.solution
if solution.status != "optimal":
raise ValueError("solution status '%s' is not 'optimal'" %
solution.status)
flux_dict = {}
for reaction in self.reactions:
if isinstance(reaction, TranscriptionReaction):
for rna_id in reaction.transcription_data.RNA_products:
locus_id = rna_id.replace("RNA_", "", 1)
if locus_id not in flux_dict:
flux_dict[locus_id] = 0
flux_dict[locus_id] += solution.x_dict[reaction.id]
return flux_dict
def get_translation_flux(self, solution=None):
"""extract the translation flux state"""
if solution is None:
solution = self.solution
if solution.status != "optimal":
raise ValueError("solution status '%s' is not 'optimal'" %
solution.status)
flux_dict = {r.id: 0 for r in self.translation_data}
for reaction in self.reactions:
if isinstance(reaction, TranslationReaction):
protein_id = reaction.translation_data.id
flux_dict[protein_id] += solution.x_dict[reaction.id]
return flux_dict
def construct_s_matrix(self, growth_rate):
"""build the stoichiometric matrix at a specific growth rate"""
# intialize to 0
s = dok_matrix((len(self.metabolites), len(self.reactions)))
# populate with stoichiometry
for i, r in enumerate(self.reactions):
for met, value in iteritems(r._metabolites):
met_index = self.metabolites.index(met)
if hasattr(value, "subs"):
s[met_index, i] = float(value.subs(mu, growth_rate))
else:
s[met_index, i] = float(value)
return s
def construct_attribute_vector(self, attr_name, growth_rate):
"""build a vector of a reaction attribute at a specific growth rate
Mainly used for upper and lower bounds"""
return array([
float(value.subs(mu, growth_rate))
if hasattr(value, "subs") else float(value)
for value in self.reactions.list_attr(attr_name)
])
def compute_solution_error(self, solution=None):
errors = {}
if solution is None:
solution = self.solution
s = self.construct_s_matrix(solution.f)
lb = self.construct_attribute_vector("lower_bound", solution.f)
ub = self.construct_attribute_vector("upper_bound", solution.f)
x = array(solution.x)
err = abs(s * x)
errors["max_error"] = err.max()
errors["sum_error"] = err.sum()
ub_err = min(ub - x)
errors["upper_bound_error"] = abs(ub_err) if ub_err < 0 else 0
lb_err = min(x - lb)
errors["lower_bound_error"] = abs(lb_err) if lb_err < 0 else 0
return errors
def update(self):
"""updates all component reactions"""
for r in self.reactions:
if hasattr(r, "update"):
r.update()
def prune(self, skip=None):
"""remove all unused metabolites and reactions
This should be run after the model is fully built. It will be
difficult to add new content to the model once this has been run.
skip: list
List of complexes/proteins/mRNAs/TUs to remain unpruned from model.
"""
if not skip:
skip = []
complex_data_list = [
i.id for i in self.complex_data if i.id not in skip
]
for c_d in complex_data_list:
c = self.process_data.get_by_id(c_d)
cplx = c.complex
if len(cplx.reactions) == 1:
list(cplx.reactions)[0].delete(remove_orphans=True)
self.process_data.remove(self.process_data.get_by_id(c_d))
for p in self.metabolites.query('_folded'):
if 'partially' not in p.id and p.id not in skip:
delete = True
for rxn in p.reactions:
if rxn.metabolites[p] < 0:
delete = False
break
if delete:
while len(p.reactions) > 0:
list(p.reactions)[0].delete(remove_orphans=True)
for data in self.process_data.query(p.id):
self.process_data.remove(data.id)
for p in self.metabolites.query(re.compile('^protein_')):
if isinstance(p, ProcessedProtein) and p.id not in skip:
delete = True
for rxn in p.reactions:
if rxn.metabolites[p] < 0:
delete = False
break
if delete:
for rxn in list(p.reactions):
self.process_data.remove(rxn.posttranslation_data.id)
rxn.delete(remove_orphans=True)
for p in self.metabolites.query(re.compile('^protein_')):
if isinstance(p, TranslatedGene) and p.id not in skip:
delete = True
for rxn in p.reactions:
if rxn.metabolites[p] < 0 and not rxn.id.startswith(
'degradation'):
delete = False
break
if delete:
for rxn in list(p.reactions):
p_id = p.id.replace('protein_', '')
data = self.process_data.get_by_id(p_id)
self.process_data.remove(data.id)
rxn.delete(remove_orphans=True)
removed_rna = set()
for m in list(self.metabolites.query(re.compile("^RNA_"))):
delete = False if m.id in skip else True
for rxn in m.reactions:
if rxn.metabolites[m] < 0 and not rxn.id.startswith('DM_'):
delete = False
if delete:
try:
self.reactions.get_by_id('DM_' + m.id).remove_from_model(
remove_orphans=True)
if m in self.metabolites:
# Defaults to subtractive when removing reaction
m.remove_from_model()
except KeyError:
pass
else:
removed_rna.add(m.id)
for t in self.reactions.query('transcription_TU'):
if t.id in skip:
delete = False
else:
delete = True
for product in t.products:
if isinstance(product, TranscribedGene):
delete = False
t_process_id = t.id.replace('transcription_', '')
if delete:
t.remove_from_model(remove_orphans=True)
self.process_data.remove(t_process_id)
else:
# gets rid of the removed RNA from the products
self.process_data.get_by_id(
t_process_id).RNA_products.difference_update(removed_rna)
# update to update the TranscriptionReaction mRNA biomass
# stoichiometry with new RNA_products
if not delete:
t.update()
def remove_genes_from_model(self, gene_list):
for gene in gene_list:
# defaults to subtractive when removing model
self.metabolites.get_by_id('RNA_' + gene).remove_from_model()
protein = self.metabolites.get_by_id('protein_' + gene)
for cplx in protein.complexes:
print('Complex (%s) removed from model' % cplx.id)
for rxn in cplx.metabolic_reactions:
try:
self.process_data.remove(rxn.id.split('_')[0])
except ValueError:
pass
rxn.remove_from_model()
# If cannot import SymbolicParameter, assume using cobrapy
# versions <= 0.5.11
try:
from optlang.interface import SymbolicParameter
except ImportError:
protein.remove_from_model(method='destructive')
else:
protein.remove_from_model(destructive=True)
# Remove all transcription reactions that now do not form a used
# transcript
for t in self.reactions.query('transcription_TU'):
delete = True
for product in t.products:
if isinstance(product, TranscribedGene):
delete = False
if delete:
t.remove_from_model(remove_orphans=True)
t_process_id = t.id.replace('transcription_', '')
self.process_data.remove(t_process_id)
def set_sasa_keffs(self, avg_keff):
sasa_list = []
for rxn in self.reactions:
if hasattr(rxn, 'keff') and rxn.complex_data is not None:
weight = rxn.complex_data.complex.mass
sasa = weight**(3. / 4.)
if sasa == 0:
warn('Keff not updated for %s' % rxn)
else:
sasa_list.append(sasa)
for data in self.process_data:
cplx_mw = 0.
if isinstance(data, processdata.TranslocationData):
continue
if hasattr(data, 'keff') and data.enzyme is not None:
if type(data.enzyme) == str:
cplxs = [data.enzyme]
else:
cplxs = data.enzyme
for cplx in cplxs:
if cplx in self.process_data:
try:
cplx_mw += self.metabolites.get_by_id(cplx).mass \
** (3. / 4)
except:
warn('Complex (%s) cannot access mass' % cplx)
elif cplx.split('_mod_')[0] in self.process_data:
cplx_mw += self.metabolites.get_by_id(
cplx.split('_mod_')[0]).mass**(3. / 4)
sasa_list.append(cplx_mw)
avg_sasa = array(sasa_list).mean()
# redo scaling average SASA to 65.
for rxn in self.reactions:
if hasattr(rxn, 'keff') and rxn.complex_data is not None:
weight = rxn.complex_data.complex.mass
sasa = weight**(3. / 4.)
if sasa == 0:
sasa = avg_sasa
rxn.keff = sasa * avg_keff / avg_sasa
for data in self.process_data:
sasa = 0.
if isinstance(data, processdata.TranslocationData):
continue
if hasattr(data, 'keff') and data.enzyme is not None:
if data.enzyme == str:
cplxs = [data.enzyme]
else:
cplxs = data.enzyme
for cplx in cplxs:
if cplx in self.process_data:
sasa += \
self.metabolites.get_by_id(cplx).mass ** (3. / 4)
elif cplx.split('_mod_')[0] in self.process_data:
sasa += self.metabolites.get_by_id(
cplx.split('_mod_')[0]).mass**(3. / 4)
if sasa == 0:
sasa = avg_sasa
data.keff = sasa * avg_keff / avg_sasa
self.update()
def setUp(self):
self.obj = Object("test1")
self.list = DictList()
self.list.append(self.obj)
class MEmodel(Model):
def __init__(self, *args):
Model.__init__(self, *args)
self.global_info = {}
self.stoichiometric_data = DictList()
self.complex_data = DictList()
self.modification_data = DictList()
self.translation_data = DictList()
self.transcription_data = DictList()
self.generic_data = DictList()
self.tRNA_data = DictList()
self.translocation_data = DictList()
self.posttranslation_data = DictList()
self.subreaction_data = DictList()
self.process_data = DictList()
# create the biomass/dilution constraint
self._biomass = Constraint("biomass")
self._biomass_dilution = SummaryVariable("biomass_dilution")
self._biomass_dilution.add_metabolites({self._biomass: -1})
self.add_reaction(self._biomass_dilution)
self._biomass_dilution.upper_bound = mu
self._biomass_dilution.lower_bound = mu
# Unmodeled protein is handled by converting protein_biomass to
# biomass, and requiring production of the appropriate amount of dummy
# protein
self._unmodeled_protein_fraction = None
self._protein_biomass = Constraint("protein_biomass")
self._protein_biomass_dilution = SummaryVariable("protein_biomass_dilution")
self._protein_biomass_dilution.add_metabolites({
self._protein_biomass: -1,
self._biomass: 1,
})
self._mRNA_biomass = Constraint("mRNA_biomass")
self._mRNA_biomass_dilution = SummaryVariable("mRNA_biomass_dilution")
self._mRNA_biomass_dilution.add_metabolites({
self._mRNA_biomass: -1,
self._biomass: 1,
})
self._tRNA_biomass = Constraint("tRNA_biomass")
self._tRNA_biomass_dilution = SummaryVariable("tRNA_biomass_dilution")
self._tRNA_biomass_dilution.add_metabolites({
self._tRNA_biomass: -1,
self._biomass: 1,
})
self._rRNA_biomass = Constraint("rRNA_biomass")
self._rRNA_biomass_dilution = SummaryVariable("rRNA_biomass_dilution")
self._rRNA_biomass_dilution.add_metabolites({
self._rRNA_biomass: -1,
self._biomass: 1,
})
self._ncRNA_biomass = Constraint("ncRNA_biomass")
self._ncRNA_biomass_dilution = SummaryVariable("ncRNA_biomass_dilution")
self._ncRNA_biomass_dilution.add_metabolites({
self._ncRNA_biomass: -1,
self._biomass: 1,
})
self.add_reactions((self._protein_biomass_dilution,
self._mRNA_biomass_dilution,
self._tRNA_biomass_dilution,
self._rRNA_biomass_dilution,
self._ncRNA_biomass_dilution))
self._DNA_biomass = Constraint("DNA_biomass")
self._DNA_biomass_dilution = SummaryVariable("DNA_biomass_dilution")
self._DNA_biomass_dilution.add_metabolites({
self._DNA_biomass: -1e-3,
self._biomass: 1e-3,
})
self._DNA_biomass_dilution.lower_bound = mu
self._DNA_biomass_dilution.upper_bound = mu
@property
def unmodeled_protein(self):
return self.metabolites.get_by_id("protein_dummy")
@property
def unmodeled_protein_fraction(self):
return self._unmodeled_protein_fraction
@unmodeled_protein_fraction.setter
def unmodeled_protein_fraction(self, value):
# proportion = value / (1 - value)
# see the Biomass_formulations for an explanation
amount = value / self.unmodeled_protein.mass
self._protein_biomass_dilution.add_metabolites(
{self.unmodeled_protein: -amount}, combine=False)
self._protein_biomass_dilution.add_metabolites(
{self._biomass: 1+value}, combine=False)
self._unmodeled_protein_fraction = value
def get_metabolic_flux(self, solution=None):
"""extract the flux state for metabolic reactions"""
if solution is None:
solution = self.solution
if solution.status != "optimal":
raise ValueError("solution status '%s' is not 'optimal'" %
solution.status)
flux_dict = {r.id: 0 for r in self.stoichiometric_data}
for reaction in self.reactions:
if isinstance(reaction, MetabolicReaction):
m_reaction_id = reaction.stoichiometric_data.id
if reaction.reverse:
flux_dict[m_reaction_id] -= solution.x_dict[reaction.id]
else:
flux_dict[m_reaction_id] += solution.x_dict[reaction.id]
elif reaction.id.startswith("EX_") or reaction.id.startswith("DM"):
flux_dict[reaction.id] = solution.x_dict[reaction.id]
return flux_dict
def get_transcription_flux(self, solution=None):
"""extract the transcription flux state"""
if solution is None:
solution = self.solution
if solution.status != "optimal":
raise ValueError("solution status '%s' is not 'optimal'" %
solution.status)
flux_dict = {}
for reaction in self.reactions:
if isinstance(reaction, TranscriptionReaction):
for rna_id in reaction.transcription_data.RNA_products:
locus_id = rna_id.replace("RNA_", "", 1)
if locus_id not in flux_dict:
flux_dict[locus_id] = 0
flux_dict[locus_id] += solution.x_dict[reaction.id]
return flux_dict
def get_translation_flux(self, solution=None):
"""extract the translation flux state"""
if solution is None:
solution = self.solution
if solution.status != "optimal":
raise ValueError("solution status '%s' is not 'optimal'" %
solution.status)
flux_dict = {r.id: 0 for r in self.translation_data}
for reaction in self.reactions:
if isinstance(reaction, TranslationReaction):
protein_id = reaction.translation_data.id
flux_dict[protein_id] += solution.x_dict[reaction.id]
return flux_dict
def construct_S(self, growth_rate):
"""build the stoichiometric matrix at a specific growth rate"""
# intialize to 0
S = dok_matrix((len(self.metabolites), len(self.reactions)))
# populate with stoichiometry
for i, r in enumerate(self.reactions):
for met, value in r._metabolites.iteritems():
met_index = self.metabolites.index(met)
if hasattr(value, "subs"):
S[met_index, i] = float(value.subs(mu, growth_rate))
else:
S[met_index, i] = float(value)
return S
def construct_attribute_vector(self, attr_name, growth_rate):
"""build a vector of a reaction attribute at a specific growth rate
Mainly used for upper and lower bounds"""
return array([float(value.subs(mu, growth_rate))
if hasattr(value, "subs") else float(value)
for value in self.reactions.list_attr(attr_name)])
def compute_solution_error(self, solution=None):
errors = {}
if solution is None:
solution = self.solution
S = self.construct_S(solution.f)
lb = self.construct_attribute_vector("lower_bound", solution.f)
ub = self.construct_attribute_vector("upper_bound", solution.f)
x = array(solution.x)
err = abs(S * x)
errors["max_error"] = err.max()
errors["sum_error"] = err.sum()
ub_err = min(ub - x)
errors["upper_bound_error"] = abs(ub_err) if ub_err < 0 else 0
lb_err = min(x - lb)
errors["lower_bound_error"] = abs(lb_err) if lb_err < 0 else 0
return errors
def update(self):
"""updates all component reactions"""
for r in self.reactions:
if hasattr(r, "update"):
r.update()
def prune(self):
"""remove all unused metabolites and reactions
This should be run after the model is fully built. It will be
difficult to add new content to the model once this has been run.
"""
complex_data_list = [i.id for i in self.complex_data]
for c_d in complex_data_list:
c = self.complex_data.get_by_id(c_d)
cplx = c.complex
if len(cplx.reactions) == 1:
list(cplx.reactions)[0].delete(remove_orphans=True)
self.complex_data.remove(self.complex_data.get_by_id(c_d))
for p in self.metabolites.query(re.compile('^protein_')):
if isinstance(p, ProcessedProtein):
delete = True
for rxn in p._reaction:
try:
if p in rxn.reactants:
delete = False
except Exception as e:
print(rxn)
raise e
if delete:
while len(p._reaction) > 0:
list(p._reaction)[0].delete(remove_orphans=True)
for data in self.posttranslation_data.query(p.id):
self.posttranslation_data.remove(data.id)
for p in self.metabolites.query(re.compile('^protein_')):
if isinstance(p, TranslatedGene):
delete = True
for rxn in p._reaction:
try:
if p in rxn.reactants and not rxn.id.startswith('degradation'):
delete = False
except Exception as e:
print(rxn)
raise e
if delete:
while len(p._reaction) > 0:
list(p._reaction)[0].delete(remove_orphans=True)
p_id = p.id.replace('protein_', '')
for data in self.translation_data.query(p_id):
self.translation_data.remove(data.id)
removed_RNA = set()
for m in list(self.metabolites.query(re.compile("^RNA_"))):
delete = True
for rxn in m._reaction:
if m in rxn.reactants and not rxn.id.startswith('DM_'):
delete = False
if delete:
try:
self.reactions.get_by_id('DM_' + m.id).remove_from_model(
remove_orphans=True)
if m in self.metabolites:
m.remove_from_model(method='subtractive')
except KeyError:
pass
else:
removed_RNA.add(m.id)
for t in self.reactions.query('transcription_TU'):
delete = True
for product in t.products:
if isinstance(product, TranscribedGene):
delete = False
t_process_id = t.id.replace('transcription_', '')
if delete:
t.remove_from_model(remove_orphans=True)
self.transcription_data.remove(t_process_id)
else:
# gets rid of the removed RNA from the products
self.transcription_data.get_by_id(
t_process_id).RNA_products.difference_update(removed_RNA)
def remove_genes_from_model(self, gene_list):
for gene in gene_list:
self.metabolites.get_by_id('RNA_'+gene).remove_from_model(method='subtractive')
protein = self.metabolites.get_by_id('protein_'+gene)
for cplx in protein.complexes:
print cplx
for rxn in cplx.metabolic_reactions:
try:
self.stoichiometric_data.remove(rxn.id.split('_')[0])
except ValueError:
pass
rxn.remove_from_model()
protein.remove_from_model(method='destructive')
# Remove all transcription reactions that now do not form a used
# transcript
for t in self.reactions.query('transcription_TU'):
delete = True
for product in t.products:
if isinstance(product, TranscribedGene):
delete = False
if delete:
t.remove_from_model(remove_orphans=True)
t_process_id = t.id.replace('transcription_', '')
self.transcription_data.remove(t_process_id)
def get_biomass_composition(self, solution=None):
if solution is None:
solution = self.solution
biomass_composition = defaultdict(float)
for met, stoich in self._protein_biomass_dilution.metabolites.items():
if abs(stoich) < 1:
weight = self.unmodeled_protein.mass
biomass_composition['Unmodeled Protein'] = \
solution.x_dict['protein_biomass_dilution'] * \
abs(stoich) * weight
biomass_composition['Protein'] = \
solution.x_dict['protein_biomass_dilution']
biomass_composition['tRNA'] = \
solution.x_dict['tRNA_biomass_dilution']
biomass_composition['mRNA'] = \
solution.x_dict['mRNA_biomass_dilution']
biomass_composition['ncRNA'] = \
solution.x_dict['ncRNA_biomass_dilution']
biomass_composition['rRNA'] = \
solution.x_dict['rRNA_biomass_dilution']
biomass_composition['Other'] = \
solution.x_dict['biomass_component_dilution']
return biomass_composition
def RNA_to_protein_ratio(self, solution=None):
composition = self.get_biomass_composition(solution=solution)
RNA_to_protein = (composition['mRNA'] + composition['tRNA'] +
composition['rRNA'] + composition['ncRNA']) / \
(composition['Protein'] +
composition['Unmodeled Protein'])
return RNA_to_protein
def get_RNA_fractions_dict(self, solution=None):
RNA_fractions = {}
composition = self.get_biomass_composition(solution=solution)
tRNA_to_RNA = (composition['tRNA']) / (
composition['mRNA'] + composition['tRNA'] + composition['rRNA'] +
composition['ncRNA'])
RNA_fractions['tRNA'] = tRNA_to_RNA
rRNA_to_RNA = (composition['rRNA']) / (
composition['mRNA'] + composition['tRNA'] + composition['rRNA'] +
composition['ncRNA'])
RNA_fractions['rRNA'] = rRNA_to_RNA
mRNA_to_RNA = (composition['mRNA']) / (
composition['mRNA'] + composition['tRNA'] + composition['rRNA'] +
composition['ncRNA'])
RNA_fractions['mRNA'] = mRNA_to_RNA
ncRNA_to_RNA = (composition['ncRNA']) / (
composition['mRNA'] + composition['tRNA'] + composition['rRNA'] +
composition['ncRNA'])
RNA_fractions['ncRNA'] = ncRNA_to_RNA
return RNA_fractions
def make_biomass_composition_piechart(self, solution=None):
try:
import brewer2mpl
except ImportError:
color_map = None
else:
color_map = brewer2mpl.wesanderson.Zissou.mpl_colormap
try:
import pandas
except ImportError:
raise Exception("Pandas must be installed to get biomass piechart")
if solution is None:
solution = self.solution
summary = {}
summary['Biomass composition'] = \
self.get_biomass_composition(solution=solution)
frame = pandas.DataFrame.from_dict(summary) / solution.f
print 'Total biomass sum =', frame.sum().values[0]
return frame.plot(kind='pie', subplots=True, legend=None, colormap=color_map)
class TestDictList(TestCase):
def setUp(self):
self.obj = Object("test1")
self.list = DictList()
self.list.append(self.obj)
def testIndependent(self):
a = DictList([Object("o1"), Object("o2")])
b = DictList()
self.assertIn("o1", a)
self.assertNotIn("o1", b)
b.append(Object("o3"))
self.assertNotIn("o3", a)
self.assertIn("o3", b)
def testAppend(self):
obj2 = Object("test2")
self.list.append(obj2)
self.assertRaises(ValueError, self.list.append,
Object("test1"))
self.assertEqual(self.list.index(obj2), 1)
self.assertEqual(self.list[1], obj2)
self.assertEqual(self.list.get_by_id("test2"), obj2)
self.assertEqual(len(self.list), 2)
def testExtend(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list.extend(obj_list)
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
def testIadd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list += obj_list
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
def testAdd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
sum = self.list + obj_list
self.assertEqual(self.list[0].id, "test1")
self.assertEqual(sum[1].id, "test2")
self.assertEqual(sum.get_by_id("test2"), obj_list[0])
self.assertEqual(sum[8].id, "test9")
self.assertEqual(len(self.list), 1)
self.assertEqual(len(sum), 9)
def testDeepcopy(self):
from copy import deepcopy
copied = deepcopy(self.list)
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertIsNot(self.list[i], copied[i])
def testQuery(self):
obj2 = Object("test2")
self.list.append(obj2)
result = self.list.query("test1") # matches only test1
self.assertEqual(len(result), 1)
self.assertEqual(result[0], self.obj)
result = self.list.query("test") # matches test1 and test2
self.assertEqual(len(result), 2)
def testRemoval(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(2, 10))
del obj_list[3]
self.assertNotIn("test5", obj_list)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
del obj_list[3:5]
self.assertNotIn("test6", obj_list)
self.assertNotIn("test7", obj_list)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
removed = obj_list.pop(1)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
self.assertEqual(removed.id, "test3")
self.assertNotIn("test3", obj_list)
def testSet(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(10))
obj_list[4] = Object("testa")
self.assertEqual(obj_list.index("testa"), 4)
self.assertEqual(obj_list[4].id, "testa")
obj_list[5:7] = [Object("testb"), Object("testc")]
self.assertEqual(obj_list.index("testb"), 5)
self.assertEqual(obj_list[5].id, "testb")
self.assertEqual(obj_list.index("testc"), 6)
self.assertEqual(obj_list[6].id, "testc")
class TestDictList(TestCase):
def setUp(self):
self.obj = Object("test1")
self.list = DictList()
self.list.append(self.obj)
def testIndependent(self):
a = DictList([Object("o1"), Object("o2")])
b = DictList()
self.assertIn("o1", a)
self.assertNotIn("o1", b)
b.append(Object("o3"))
self.assertNotIn("o3", a)
self.assertIn("o3", b)
def testAppend(self):
obj2 = Object("test2")
self.list.append(obj2)
self.assertRaises(ValueError, self.list.append, Object("test1"))
self.assertEqual(self.list.index(obj2), 1)
self.assertEqual(self.list[1], obj2)
self.assertEqual(self.list.get_by_id("test2"), obj2)
self.assertEqual(len(self.list), 2)
def testExtend(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list.extend(obj_list)
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
def testIadd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
self.list += obj_list
self.assertEqual(self.list[1].id, "test2")
self.assertEqual(self.list.get_by_id("test2"), obj_list[0])
self.assertEqual(self.list[8].id, "test9")
self.assertEqual(len(self.list), 9)
def testAdd(self):
obj_list = [Object("test%d" % (i)) for i in range(2, 10)]
sum = self.list + obj_list
self.assertEqual(self.list[0].id, "test1")
self.assertEqual(sum[1].id, "test2")
self.assertEqual(sum.get_by_id("test2"), obj_list[0])
self.assertEqual(sum[8].id, "test9")
self.assertEqual(len(self.list), 1)
self.assertEqual(len(sum), 9)
def testDeepcopy(self):
from copy import deepcopy
copied = deepcopy(self.list)
for i, v in enumerate(self.list):
self.assertEqual(self.list[i].id, copied[i].id)
self.assertIsNot(self.list[i], copied[i])
def testQuery(self):
obj2 = Object("test2")
self.list.append(obj2)
result = self.list.query("test1") # matches only test1
self.assertEqual(len(result), 1)
self.assertEqual(result[0], self.obj)
result = self.list.query("test") # matches test1 and test2
self.assertEqual(len(result), 2)
def testRemoval(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(2, 10))
del obj_list[3]
self.assertNotIn("test5", obj_list)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
del obj_list[3:5]
self.assertNotIn("test6", obj_list)
self.assertNotIn("test7", obj_list)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
removed = obj_list.pop(1)
self.assertEqual(obj_list.index(obj_list[-1]), len(obj_list) - 1)
self.assertEqual(removed.id, "test3")
self.assertNotIn("test3", obj_list)
def testSet(self):
obj_list = DictList(Object("test%d" % (i)) for i in range(10))
obj_list[4] = Object("testa")
self.assertEqual(obj_list.index("testa"), 4)
self.assertEqual(obj_list[4].id, "testa")
obj_list[5:7] = [Object("testb"), Object("testc")]
self.assertEqual(obj_list.index("testb"), 5)
self.assertEqual(obj_list[5].id, "testb")
self.assertEqual(obj_list.index("testc"), 6)
self.assertEqual(obj_list[6].id, "testc")
