def setUp(self):
self.simple = SimpleSBML()
self.simple.initialize(cn.TEST_FILE_GAMES_PP1)
self.reaction = self.simple.getReaction(PGA_CONS)
self.rubp = self.reaction.products[0]
self.rubl_ss = SOMStoichiometry(som=SOM([self.rubp.molecule]),
stoichiometry=self.rubp.stoichiometry)
def setUp(self):
self.simple = SimpleSBML()
self.simple.initialize(cn.TEST_FILE3)
self.molecules = self.simple.molecules
self.soms = []
for mole in self.molecules:
self.soms.append(SOM({mole}))
def load_file_from_games(num): format_num = format(num, '03d') file = os.path.join(os.getcwd(), os.pardir, 'data/biomodels/BIOMD0000000' + format_num + '_url.xml') simple = SimpleSBML() simple.initialize(file) return simple
def testInitialize(self):
if IGNORE_TEST:
return
simple = SimpleSBML()
simple.initialize(cn.TEST_FILE)
self.assertEqual(len(simple.reactions), cn.NUM_REACTIONS)
self.assertEqual(len(simple.molecules), len(simple.moietys))
def load_file_from_curated_data(num): format_num = format(num, '03d') file = os.path.join(os.getcwd(), os.pardir, os.pardir, 'curated_data/curated_' + format_num + '.xml') simple = SimpleSBML() simple.initialize(file) return simple
def analyzeReactions(cls, model_reference):
"""
Analyzes all reactions to detect moiety imbalances.
:param libsbml.Model or SimpleSBML model:
:return MoietyComparatorResult:
If model_reference is SimpleSBML, it must have been initialized.
"""
if isinstance(model_reference, SimpleSBML):
simple = model_reference
else:
simple = SimpleSBML()
simple.initialize(model_reference)
num_imbalances = 0
report = NULL_STR
for reaction in simple.reactions:
comparator = cls(reaction.reactants, reaction.products)
stg = comparator.reportDifference()
if len(stg) > 0:
num_imbalances += 1
report = "%s\n***%s\n%s" % (
report, reaction.getId(is_include_kinetics=False), stg)
num_reactions = len(simple.reactions)
report = "\n%d of %d reactions have imbalances.\n%s" % (
num_imbalances, num_reactions, report)
result = MoietyComparatorResult(num_reactions=num_reactions,
num_imbalances=num_imbalances,
report=report)
return result
class TestSOM(unittest.TestCase):
def setUp(self):
self.simple = SimpleSBML()
self.simple.initialize(cn.TEST_FILE3)
self.molecules = self.simple.molecules
self.soms = []
for mole in self.molecules:
self.soms.append(SOM({mole}))
def testConstructor(self):
if IGNORE_TEST:
return
self.assertEqual(len(self.soms), len(self.molecules))
self.assertEqual(self.soms[0].molecules, {self.molecules[0]})
def testMakeId(self):
if IGNORE_TEST:
return
som = self.soms[0]
self.assertTrue(som.molecules.intersection(self.molecules))
molecule = list(re.findall(NAMEFILTER, som.identifier))[0]
self.assertEqual(
list(som.molecules)[0], self.simple.getMolecule(molecule))
def testMerge(self):
if IGNORE_TEST:
return
som1 = self.soms[0]
som2 = self.soms[1]
molecule1 = list(som1.molecules)[0]
molecule2 = list(som2.molecules)[0]
new_som = som1.merge(som2)
self.assertEqual(len(new_som.molecules), NUM_MERGED_SOMS)
self.assertTrue(molecule1 in new_som.molecules)
self.assertTrue(molecule2 in new_som.molecules)
class TestSOMReaction(unittest.TestCase):
def setUp(self):
self.simple = SimpleSBML()
self.simple.initialize(cn.TEST_FILE_GAMES_PP1)
self.reaction = self.simple.getReaction(PGA_CONS)
self.pga = self.reaction.reactants[0]
self.pga_ss = SOMStoichiometry(som=SOM([self.pga.molecule]),
stoichiometry=self.pga.stoichiometry)
self.rubp = self.reaction.products[0]
self.rubp_ss = SOMStoichiometry(som=SOM([self.rubp.molecule]),
stoichiometry=self.rubp.stoichiometry)
self.som_reaction = SOMReaction(reactants=[self.pga_ss],
products=[self.rubp_ss],
label=self.reaction.label)
def testConstructor(self):
self.assertTrue(isinstance(self.reaction, Reaction))
self.assertEqual(self.pga.molecule.name, PGA)
self.assertEqual(self.rubp.molecule.name, RUBP)
self.assertTrue(isinstance(self.pga_ss, SOMStoichiometry))
self.assertTrue(isinstance(self.rubp_ss, SOMStoichiometry))
self.assertTrue(isinstance(self.som_reaction, SOMReaction))
def testMakeId(self):
self.assertEqual(self.som_reaction.makeId(),
PGA_CONS_SOMREACTION_IDENTIFIER)
def testGetCategory(self):
self.assertEqual(self.som_reaction.category, cn.REACTION_1_1)
def testConstructor2(self):
if IGNORE_TEST:
return
simple = SimpleSBML()
simple.initialize(cn.TEST_FILE2)
reaction = simple.reactions[0]
self.assertEqual(reaction.reactants[0].stoichiometry, NUM_S1)
self.assertEqual(reaction.products[0].stoichiometry, NUM_S2)
def setUp(self):
# BIOMD0000000383
self.simple1 = SimpleSBML()
self.simple1.initialize(cn.TEST_FILE_GAMES_PP1)
self.games_pp = GAMES_PP(self.simple1)
# BIOMD0000000018
self.simple2 = SimpleSBML()
self.simple2.initialize(cn.TEST_FILE_GAMES_PP2)
def setUp(self):
self.simple_consistent = SimpleSBML()
self.simple_consistent.initialize(cn.TEST_FILE8)
self.consistent_matrix = StoichiometryMatrix(self.simple_consistent)
#
self.simple_inconsistent = SimpleSBML()
self.simple_inconsistent.initialize(cn.TEST_FILE9)
self.inconsistent_matrix = StoichiometryMatrix(
self.simple_inconsistent)
def testAnalyzeReactions(self):
if IGNORE_TEST:
return
simple = SimpleSBML()
simple.initialize(SBML)
result = analyze(simple)
self.assertGreaterEqual(result.num_reactions, 0)
self.assertGreaterEqual(result.num_imbalances, 0)
self.assertTrue('2' in result.report)
self.assertGreater(result.report.count('\n'), 5)
def setUp(self):
self.simple = SimpleSBML()
# BIOMD0000000248 - originally for canceling_error
self.simple.initialize(cn.TEST_FILE_GAMESREPORT1)
self.mesgraph = GAMES_PP(self.simple)
self.mesgraph.analyze(error_details=False)
# Construct SimplifiedReaction
self.reaction = self.simple.getReaction(CREATINEKINASE)
self.simplified_reaction = SimplifiedReaction(self.reaction.reactants,
self.reaction.products,
self.reaction.label,
self.mesgraph)
def testRemoveImplicit(self):
implicit = "MA"
path = os.path.join(cn.BIOMODELS_DIR, cn.TEST_FILE13)
simple = SimpleSBML()
simple.initialize(path)
simple = sbmllint.removeImplicit(simple, implicit)
implicit_reactions = []
for r in simple.reactions:
reactants = [reactant.molecule.name for reactant in r.reactants]
products = [product.molecule.name for product in r.products]
if (implicit in reactants) or (implicit in products):
implicit_reactions.append(r.label)
self.assertTrue(len(implicit_reactions) == 0)
def setUp(self):
self.simple = SimpleSBML()
self.simple.initialize(cn.TEST_FILE_GAMES_PP1)
self.reaction = self.simple.getReaction(PGA_CONS)
self.pga = self.reaction.reactants[0]
self.pga_ss = SOMStoichiometry(som=SOM([self.pga.molecule]),
stoichiometry=self.pga.stoichiometry)
self.rubp = self.reaction.products[0]
self.rubp_ss = SOMStoichiometry(som=SOM([self.rubp.molecule]),
stoichiometry=self.rubp.stoichiometry)
self.som_reaction = SOMReaction(reactants=[self.pga_ss],
products=[self.rubp_ss],
label=self.reaction.label)
class TestSOMStoichiometry(unittest.TestCase):
def setUp(self):
self.simple = SimpleSBML()
self.simple.initialize(cn.TEST_FILE_GAMES_PP1)
self.reaction = self.simple.getReaction(PGA_CONS)
self.rubp = self.reaction.products[0]
self.rubl_ss = SOMStoichiometry(som=SOM([self.rubp.molecule]),
stoichiometry=self.rubp.stoichiometry)
def testConstructor(self):
if IGNORE_TEST:
return
self.assertTrue(isinstance(self.rubl_ss, SOMStoichiometry))
self.assertTrue(isinstance(self.rubl_ss.som, SOM))
self.assertTrue(isinstance(self.rubl_ss.stoichiometry, float))
def testMakeId(self):
self.assertEqual(self.rubl_ss.identifier, RUBP_ONE)
def prettyPrint(model_reference, file_out=sys.stdout, **kwargs):
"""
Prints the reactions in a model.
:param str model_reference: file, xml string, antimony string
:param dict kwargs: arguments to Reaction.getId
"""
xml = util.getXML(model_reference)
reader = libsbml.SBMLReader()
document = reader.readSBMLFromString(xml)
util.checkSBMLDocument(document)
model = document.getModel()
simple = SimpleSBML()
simple.initialize(model)
stgs = []
for reaction in simple.reactions:
stg = reaction.getId(**kwargs)
stgs.append(stg)
file_out.write("%s\n" % stg)
return stgs
class TestMolecule(unittest.TestCase):
def _init(self):
Molecule.molecules = []
self.simple = SimpleSBML()
self.simple = self.simple.initialize(cn.TEST_FILE)
def setUp(self):
if IGNORE_TEST:
return
self._init()
def testConstructor(self):
if IGNORE_TEST:
return
molecule = Molecule(NAME)
self.assertEqual(molecule.name, NAME)
def testAppend(self):
if IGNORE_TEST:
return
moiety2 = Moiety(MOIETY_NAME2)
molecule = Molecule(MOIETY_NAME1)
new_molecule = molecule.append(moiety2)
self.assertEqual(new_molecule.name, Molecule(MOLECULE_NAME).name)
def testGetMoietys(self):
if IGNORE_TEST:
return
m_s1 = MoietyStoichiometry(Moiety(MOIETY_NAME1), NUM1)
m_s2 = MoietyStoichiometry(MOIETY_NAME2, NUM2)
m_s3 = MoietyStoichiometry(MOIETY_NAME1, NUM2)
molecule = Molecule(str(m_s1))
molecule = molecule.append(Moiety(str(m_s2)))
moietys = molecule.getMoietys()
expected = [Moiety(MOIETY_NAME1), Moiety(MOIETY_NAME2)]
for moiety in moietys:
self.assertTrue(any([moiety.isEqual(e) for e in expected]))
def testHasMoiety(self):
if IGNORE_TEST:
return
molecule = Molecule(MOLECULE_NAME)
self.assertTrue(molecule.hasMoiety(Moiety(MOIETY_NAME1)))
self.assertTrue(molecule.hasMoiety(Moiety(MOIETY_NAME2)))
def testMoietyStoichiometrys(self):
if IGNORE_TEST:
return
config.setConfiguration(TEST_CFG_FILE)
#
molecule = Molecule("Glu6P")
self.assertEqual(molecule.moiety_stoichiometrys[0].moiety.name, "Glu")
#
molecule = Molecule("ATP")
self.assertEqual(len(molecule.moiety_stoichiometrys), 2)
def setUp(self):
self.simple1 = SimpleSBML()
self.simple2 = SimpleSBML()
self.simple3 = SimpleSBML()
self.simple4 = SimpleSBML()
# BIOMD0000000248 - canceling_error
self.simple1.initialize(cn.TEST_FILE_GAMESREPORT1)
# BIOMD0000000007 - Type I error
self.simple2.initialize(cn.TEST_FILE_GAMESREPORT2)
# BIOMD0000000018 - Type II error
self.simple3.initialize(cn.TEST_FILE_GAMES_PP2)
# BIOMD0000000167 - Echelon, Type III error
self.simple4.initialize(cn.TEST_FILE_GAMESREPORT3)
class TestStoichiometryMatrix(unittest.TestCase):
def setUp(self):
self.simple_consistent = SimpleSBML()
self.simple_consistent.initialize(cn.TEST_FILE8)
self.consistent_matrix = StoichiometryMatrix(self.simple_consistent)
#
self.simple_inconsistent = SimpleSBML()
self.simple_inconsistent.initialize(cn.TEST_FILE9)
self.inconsistent_matrix = StoichiometryMatrix(
self.simple_inconsistent)
def testConstructor(self):
remaining_reactions = [
r.label for r in self.consistent_matrix.reactions
]
print(remaining_reactions)
remaining_molecules = self.consistent_matrix.molecules
self.assertFalse(REACTION1 in remaining_reactions)
self.assertTrue(REACTION4 in remaining_reactions)
self.assertFalse(MOLECULE_C in remaining_molecules)
self.assertTrue(MOLECULE_M in remaining_molecules)
#
self.assertEqual(len(self.inconsistent_matrix.reactions),
REMAINIG_REACTIONS)
self.assertEqual(len(self.inconsistent_matrix.molecules),
REMAINING_MOLECULES)
def testMakeStoichiometryMatrix(self):
self.assertEqual(type(self.consistent_matrix), StoichiometryMatrix)
self.assertEqual(type(self.inconsistent_matrix), StoichiometryMatrix)
self.assertEqual(self.inconsistent_matrix.stoichiometry_matrix.shape,
(REMAINING_MOLECULES, REMAINIG_REACTIONS))
def testIsConsistent(self):
self.assertTrue(self.consistent_matrix.consistent is None)
self.assertTrue(self.inconsistent_matrix.consistent is None)
self.assertTrue(self.consistent_matrix.isConsistent())
self.assertFalse(self.inconsistent_matrix.isConsistent())
class TestSimplifiedReaction(unittest.TestCase):
def setUp(self):
self.simple = SimpleSBML()
# BIOMD0000000248 - originally for canceling_error
self.simple.initialize(cn.TEST_FILE_GAMESREPORT1)
self.mesgraph = GAMES_PP(self.simple)
self.mesgraph.analyze(error_details=False)
# Construct SimplifiedReaction
self.reaction = self.simple.getReaction(CREATINEKINASE)
self.simplified_reaction = SimplifiedReaction(self.reaction.reactants,
self.reaction.products,
self.reaction.label,
self.mesgraph)
def testConstructor(self):
if IGNORE_TEST:
return
self.assertEqual(type(self.simplified_reaction.reactants[0]),
MoleculeStoichiometry)
self.assertEqual(type(self.simplified_reaction.products[0]),
MoleculeStoichiometry)
self.assertEqual(self.simplified_reaction.label, CREATINEKINASE)
self.assertEqual(type(self.simplified_reaction.mesgraph), GAMES_PP)
self.assertEqual(
self.simplified_reaction.makeIdentifier(),
self.reaction.makeIdentifier(is_include_kinetics=False))
def testReduceBySOMs(self):
if IGNORE_TEST:
return
self.simplified_reaction.reduceBySOMs()
self.assertEqual(len(self.simplified_reaction.reactants), 1)
self.assertEqual(len(self.simplified_reaction.products), 1)
self.assertTrue(
self.simplified_reaction.reactants[0].molecule.name == PCR)
self.assertTrue(
self.simplified_reaction.products[0].molecule.name == CR)
def setUp(self): # SimpleSBML with type I error self.simple = SimpleSBML() self.simple.initialize(cn.TEST_FILE6) # SimpleSBML with type II error self.simple2 = SimpleSBML() self.simple2.initialize(cn.TEST_FILE7) # SimpleSBML for type III error self.simple3 = SimpleSBML() self.simple3.initialize(cn.TEST_FILE10) # SimpleSBML for type IV error self.simple4 = SimpleSBML() self.simple4.initialize(cn.TEST_FILE11) # simple5 for type V error self.simple5 = SimpleSBML() self.simple5.initialize(cn.TEST_FILE12) # simple6 will test multi-multi model with no errors self.simple6 = SimpleSBML() self.simple6.initialize(cn.TEST_FILE3) self.mesgraph = MESGraph(self.simple)
class TestMESGraph(unittest.TestCase):
def setUp(self):
# SimpleSBML with type I error
self.simple = SimpleSBML()
self.simple.initialize(cn.TEST_FILE6)
# SimpleSBML with type II error
self.simple2 = SimpleSBML()
self.simple2.initialize(cn.TEST_FILE7)
# SimpleSBML for type III error
self.simple3 = SimpleSBML()
self.simple3.initialize(cn.TEST_FILE10)
# SimpleSBML for type IV error
self.simple4 = SimpleSBML()
self.simple4.initialize(cn.TEST_FILE11)
# simple5 for type V error
self.simple5 = SimpleSBML()
self.simple5.initialize(cn.TEST_FILE12)
# simple6 will test multi-multi model with no errors
self.simple6 = SimpleSBML()
self.simple6.initialize(cn.TEST_FILE3)
self.mesgraph = MESGraph(self.simple)
def testConstructor(self):
if IGNORE_TEST:
return
self.assertEqual(len(self.mesgraph.nodes), INITIAL_NODES)
self.assertEqual(len(self.mesgraph.edges), INITIAL_EDGES)
dfg = self.simple.getMolecule(DFG)
# molecules is a list of one-molecule sets
molecules = [som.molecules for som in self.mesgraph.nodes]
self.assertTrue({self.simple.getMolecule(DFG)} in molecules)
self.assertEqual(len(self.mesgraph.type_one_errors), 0)
self.assertEqual(len(self.mesgraph.type_two_errors), 0)
self.assertEqual(len(self.mesgraph.type_three_errors), 0)
self.assertEqual(len(self.mesgraph.type_four_errors), 0)
self.assertEqual(len(self.mesgraph.type_five_errors), 0)
def testInitializeSOMs(self):
if IGNORE_TEST:
return
for node in self.mesgraph.nodes:
self.assertEqual(type(node), SOM)
def testMakeId(self):
if IGNORE_TEST:
return
identifier = ""
for key, som in enumerate(self.mesgraph.nodes):
identifier = identifier + som.identifier
if key < len(self.mesgraph.nodes)-1:
identifier = identifier + ";"
self.assertEqual(identifier, self.mesgraph.identifier)
def testGetNode(self):
if IGNORE_TEST:
return
aa = self.simple.getMolecule(AA)
aa_node = self.mesgraph.getNode(aa)
self.assertEqual(type(aa_node), SOM)
self.assertEqual(aa_node.molecules, {aa})
def testMergeNodes(self):
if IGNORE_TEST:
return
m3 = MESGraph(self.simple3)
v1_reaction = self.simple3.getReaction(V1)
v2_reaction = self.simple3.getReaction(V2)
amp_molecule = self.simple3.getMolecule(AMP)
adp_molecule = self.simple3.getMolecule(ADP)
atp_molecule = self.simple3.getMolecule(ATP)
amp_som = m3.getNode(amp_molecule)
adp_som = m3.getNode(adp_molecule)
atp_som = m3.getNode(atp_molecule)
ampatp_som = m3.mergeNodes(amp_som, atp_som, v1_reaction)
self.assertTrue(amp_molecule in ampatp_som.molecules)
self.assertTrue(atp_molecule in ampatp_som.molecules)
self.assertTrue(ampatp_som in m3.nodes)
# tests if anohter merge will remove previous nodes
ampadpatp_som = m3.mergeNodes(ampatp_som, adp_som, v2_reaction)
self.assertFalse(ampatp_som in m3.nodes)
self.assertFalse(adp_som in m3.nodes)
self.assertTrue(ampadpatp_som in m3.nodes)
def testProcessUniUniReaction(self):
if IGNORE_TEST:
return
self.mesgraph.processUniUniReaction(
self.simple.reactions[UNIUNI0])
dfg = self.mesgraph.getNode(self.simple.getMolecule(DFG))
e1 = self.mesgraph.getNode(self.simple.getMolecule(E1))
self.assertTrue(self.mesgraph.has_node(dfg))
self.assertTrue(self.mesgraph.has_node(e1))
self.assertEqual(dfg, e1)
def testProcessUniMultiReaction(self):
if IGNORE_TEST:
return
unimulti_reaction = self.simple.reactions[UNIMULTI]
self.mesgraph.processUniMultiReaction(unimulti_reaction)
prods = [self.mesgraph.getNode(product.molecule) for product in unimulti_reaction.products]
dfg = self.mesgraph.getNode(self.simple.getMolecule(DFG))
for prod in prods:
self.assertTrue(self.mesgraph.has_edge(prod, dfg))
def testProcessMultiUniReaction(self):
if IGNORE_TEST:
return
multiuni_reaction = self.simple.reactions[MULTIUNI]
self.mesgraph.processMultiUniReaction(multiuni_reaction)
reacts = [self.mesgraph.getNode(reactant.molecule) for reactant in multiuni_reaction.reactants]
mel = self.mesgraph.getNode(self.simple.getMolecule(MEL))
for react in reacts:
self.assertTrue(self.mesgraph.has_edge(react, mel))
def testAddMultiMultiReaction(self):
if IGNORE_TEST:
return
m3 = MESGraph(self.simple3)
v2 = self.simple3.getReaction(V2)
m3.addMultiMultiReaction(v2)
self.assertTrue(v2 in m3.multimulti_reactions)
def testAddTypeThreeError(self):
if IGNORE_TEST:
return
m3 = MESGraph(self.simple3)
v1 = self.simple3.getReaction(V1)
v2 = self.simple3.getReaction(V2)
v3 = self.simple3.getReaction(V3)
m3.processUniUniReaction(v1)
m3.processUniMultiReaction(v3)
amp = m3.getNode(self.simple3.getMolecule(AMP))
atp = m3.getNode(self.simple3.getMolecule(ATP))
self.assertTrue(m3.addTypeThreeError(amp, atp, v2))
self.assertTrue(len(m3.type_three_errors), 1)
error = m3.type_three_errors[0]
self.assertEqual(error.node1, amp)
self.assertEqual(error.node2, atp)
self.assertEqual(error.reactions, [v2.label])
def testCheckTypeThreeError(self):
if IGNORE_TEST:
return
m3 = MESGraph(self.simple3)
v1 = self.simple3.getReaction(V1)
v2 = self.simple3.getReaction(V2)
v3 = self.simple3.getReaction(V3)
m3.processUniUniReaction(v1)
adp = m3.getNode(self.simple3.getMolecule(ADP))
atp = m3.getNode(self.simple3.getMolecule(ATP))
self.assertFalse(m3.checkTypeThreeError(adp, atp, v3))
m3.processUniMultiReaction(v3)
self.assertTrue(m3.checkTypeThreeError(adp, atp, v2))
self.assertTrue(m3.checkTypeThreeError(atp, adp, v2))
def testReduceReaction(self):
if IGNORE_TEST:
return
m4 = MESGraph(self.simple4)
atpase = m4.simple.getReaction(ATPASE)
lower = m4.simple.getReaction(LOWER)
self.assertFalse(m4.reduceReaction(atpase))
m4.processUniUniReaction(atpase)
reduced_reaction = m4.reduceReaction(lower)
self.assertEqual(type(reduced_reaction), Reaction)
self.assertEqual(len(reduced_reaction.reactants), 1)
self.assertEqual(reduced_reaction.products, [])
self.assertEqual(reduced_reaction.reactants[0].molecule.name, FRU16P2)
def testProcessMultiMultiReactions(self):
if IGNORE_TEST:
return
# type III error
m3 = MESGraph(self.simple3)
v1 = self.simple3.getReaction(V1)
v2 = self.simple3.getReaction(V2)
v3 = self.simple3.getReaction(V3)
m3.processUniUniReaction(v1)
m3.processUniMultiReaction(v3)
self.assertEqual(m3.type_three_errors, [])
self.assertTrue(m3.processMultiMultiReaction(v2))
self.assertEqual(len(m3.type_three_errors), 1)
# type IV error
m4 = MESGraph(self.simple4)
atpase = m4.simple.getReaction(ATPASE)
lower = m4.simple.getReaction(LOWER)
m4.processUniUniReaction(atpase)
self.assertEqual(m4.type_four_errors, [])
self.assertTrue(m4.processMultiMultiReaction(lower))
self.assertEqual(len(m4.type_four_errors), 1)
# no error
m6 = MESGraph(self.simple6)
r5 = m6.simple.getReaction(R5)
r12 = m6.simple.getReaction(R12)
m6.processUniUniReaction(r12)
ac = m6.getNode(self.simple6.getMolecule(AC))
acp = m6.getNode(self.simple6.getMolecule(ACP))
self.assertFalse(ac==acp)
self.assertTrue(m6.processMultiMultiReaction(r5))
ac = m6.getNode(self.simple6.getMolecule(AC))
acp = m6.getNode(self.simple6.getMolecule(ACP))
self.assertTrue(ac==acp)
def testAddArc(self):
if IGNORE_TEST:
return
source = [self.mesgraph.getNode(self.simple.getMolecule(FRU)),
self.mesgraph.getNode(self.simple.getMolecule(GLY))]
destination = [self.mesgraph.getNode(self.simple.getMolecule(E2))]
dummy_reaction = self.simple.reactions[INEQUAL2]
self.mesgraph.addArc(source[0], destination[0], dummy_reaction)
self.mesgraph.addArc(source[1], destination[0], dummy_reaction)
arc1 = [source[0], destination[0]]
arc2 = [source[1], destination[0]]
self.assertTrue(self.mesgraph.has_edge(arc1[0], arc1[1]))
self.assertTrue(self.mesgraph.has_edge(arc2[0], arc2[1]))
reaction_label1 = self.mesgraph.get_edge_data(arc1[0], arc1[1])[cn.REACTION][0]
reaction_label2 = self.mesgraph.get_edge_data(arc2[0], arc1[1])[cn.REACTION][0]
self.assertEqual(reaction_label1, dummy_reaction.label)
self.assertEqual(reaction_label1, reaction_label2)
def testGetSOMPath(self):
if IGNORE_TEST:
return
uniuni_reaction = self.simple.reactions[UNIUNI0]
self.mesgraph.processUniUniReaction(uniuni_reaction)
dfg = self.simple.getMolecule(DFG)
e1 = self.simple.getMolecule(E1)
som = self.mesgraph.getNode(dfg)
som_path = self.mesgraph.getSOMPath(som, e1, dfg)
self.assertEqual(type(som_path[0]), cn.PathComponents)
self.assertEqual(som_path[0].reactions, [uniuni_reaction.label])
self.assertEqual(len(som_path), 1)
def testPrintSOMPath(self):
if IGNORE_TEST:
return
uniuni_reaction = self.simple.reactions[UNIUNI0]
self.mesgraph.processUniUniReaction(uniuni_reaction)
self.assertTrue(type(self.mesgraph.printSOMPath(DFG, E1))==str)
self.assertFalse(self.mesgraph.printSOMPath(GLY, MEL))
def testCheckTypeOneError(self):
if IGNORE_TEST:
return
uniuni_reaction1 = self.simple.reactions[UNIUNI1]
uniuni_reaction2 = self.simple.reactions[UNIUNI2]
inequality_reaction1 = self.simple.reactions[INEQUAL1]
inequality_reaction2 = self.simple.reactions[INEQUAL2]
self.mesgraph.processUniUniReaction(uniuni_reaction1)
self.mesgraph.processUniUniReaction(uniuni_reaction2)
aa = self.simple.getMolecule(AA)
cn = self.simple.getMolecule(CN)
mg = self.simple.getMolecule(MG)
self.assertTrue(self.mesgraph.checkTypeOneError((aa, cn), inequality_reaction1))
self.assertFalse(self.mesgraph.checkTypeOneError((mg, aa), inequality_reaction2))
self.assertTrue(len(self.mesgraph.type_one_errors)>0)
self.assertFalse(len(self.mesgraph.type_two_errors)>0)
def testCheckTypeTwoError(self):
if IGNORE_TEST:
return
mesgraph2 = MESGraph(self.simple2)
mesgraph2.processUniUniReaction(self.simple2.getReaction(REACTION1))
mesgraph2.processMultiUniReaction(self.simple2.getReaction(REACTION2))
mesgraph2.processMultiUniReaction(self.simple2.getReaction(REACTION3))
self.assertTrue(mesgraph2.checkTypeTwoError())
self.assertFalse(len(mesgraph2.type_one_errors)>0)
self.assertTrue(len(mesgraph2.type_two_errors)>0)
def testAnalyze(self):
if IGNORE_TEST:
return
mesgraph1 = MESGraph(self.simple)
mesgraph1.analyze(self.simple.reactions)
self.assertEqual(len(mesgraph1.nodes), FINAL_NODES)
self.assertEqual(len(mesgraph1.edges), FINAL_EDGES)
self.assertTrue(len(mesgraph1.type_one_errors)>0)
self.assertFalse(len(mesgraph1.type_two_errors)>0)
#
mesgraph2 = MESGraph(self.simple2)
mesgraph2.analyze(self.simple2.reactions)
self.assertTrue(len(mesgraph2.type_one_errors)>0)
self.assertTrue(len(mesgraph2.type_two_errors)>0)
#
mesgraph3 = MESGraph(self.simple3)
mesgraph3.analyze(self.simple3.reactions)
self.assertTrue(len(mesgraph3.type_three_errors)>0)
#
mesgraph4 = MESGraph(self.simple4)
mesgraph4.analyze(self.simple4.reactions)
self.assertTrue(len(mesgraph4.type_four_errors)>0)
#
# mesgraph5 = MESGraph(self.simple5)
# mesgraph5.analyze(self.simple5.reactions)
# dih = mesgraph5.getNode(self.simple5.getMolecule(DIH))
# din = mesgraph5.getNode(self.simple5.getMolecule(DIN))
# self.assertTrue(mesgraph5.has_edge(dih, din))
# self.assertTrue(mesgraph5.has_edge(din, dih))
# self.assertEqual(len(mesgraph5.type_five_errors), 1)
#
mesgraph6 = MESGraph(self.simple6)
mesgraph6.analyze(self.simple6.reactions)
total_errors = len(mesgraph6.type_one_errors) + \
len(mesgraph6.type_two_errors) + \
len(mesgraph6.type_three_errors) + \
len(mesgraph6.type_four_errors) +\
len(mesgraph6.type_five_errors)
self.assertTrue(total_errors==0)
def setUp(self): self.simple = SimpleSBML() self.simple.initialize(cn.TEST_FILE) self.reactions = self.simple.reactions self.reaction = self.reactions[2]
class TestReaction(unittest.TestCase):
def setUp(self):
self.simple = SimpleSBML()
self.simple.initialize(cn.TEST_FILE)
self.reactions = self.simple.reactions
self.reaction = self.reactions[2]
def testGetId(self):
identifier1 = self.reaction.getId()
self.assertTrue(REACTION_SEPARATOR in identifier1)
identifier2 = self.reaction.getId(is_include_kinetics=False)
self.assertGreater(len(identifier1), len(identifier2))
self.assertFalse(cn.KINETICS_SEPARATOR in identifier2)
identifier3 = self.reaction.getId(is_include_kinetics=False,
is_include_label=False)
self.assertGreater(len(identifier2), len(identifier3))
self.assertFalse(cn.LABEL_SEPARATOR in identifier3)
def testConstructor(self):
if IGNORE_TEST:
return
self.assertTrue(isinstance(self.reaction.reactants[0],
MoleculeStoichiometry))
self.assertTrue(isinstance(self.reaction.products[0],
MoleculeStoichiometry))
self.assertEqual(self.reaction.category, cn.REACTION_1_n)
self.assertGreater(len(self.simple.molecules), 0)
count = len(self.simple.reactions)
reaction = self.simple.reactions[3]
self.assertEqual(len(self.simple.reactions), count)
# Test the stoichiometry
def testConstructor2(self):
if IGNORE_TEST:
return
simple = SimpleSBML()
simple.initialize(cn.TEST_FILE2)
reaction = simple.reactions[0]
self.assertEqual(reaction.reactants[0].stoichiometry, NUM_S1)
self.assertEqual(reaction.products[0].stoichiometry, NUM_S2)
def testIsEqual(self):
if IGNORE_TEST:
return
for reaction in self.simple.reactions[1:]:
self.assertTrue(reaction.isEqual(reaction))
self.assertFalse(reaction.isEqual(self.simple.reactions[0]))
def testMakeIdentifier(self):
if IGNORE_TEST:
return
for reaction in self.simple.reactions:
parts = reaction.identifier.split('->')
self.assertTrue(";" in parts[-1]) # Kinetics is last
def testFindReactions(self):
if IGNORE_TEST:
return
reactions = Reaction.find(self.reactions,
category=cn.REACTION_1_n)
trues = [r.category == cn.REACTION_1_n for r in reactions]
self.assertTrue(all(trues))
def _init(self):
Molecule.molecules = []
self.simple = SimpleSBML()
self.simple = self.simple.initialize(cn.TEST_FILE)
class TestMoleculeStoichiometry(unittest.TestCase):
def setUp(self):
self.simple = SimpleSBML()
self.simple = self.simple.initialize(cn.TEST_FILE)
Molecule.molecules = []
def testConstructor(self):
if IGNORE_TEST:
return
molecule = Molecule(MOLECULE_NAME)
m_s = MoleculeStoichiometry(molecule, NUM1)
self.assertTrue(m_s.molecule.isEqual(molecule))
self.assertEqual(m_s.stoichiometry, NUM1)
def testExtractMoietyStoichiometrys(self):
if IGNORE_TEST:
return
for expected, strings in MOLECULE_STOICHIOMETRY_STGS.items():
moietys = list(set([e[0] for e in expected]))
moietys.sort()
m_ss = [MoietyStoichiometry(m, 1) for m in moietys]
for stg in strings:
result = Molecule.getMoietyStoichiometrys(stg)
trues = [x.isEqual(y) for x, y in zip(result, m_ss)]
self.assertTrue(all(trues))
def testExtractMoietyStoichiometrys(self):
if IGNORE_TEST:
return
moiety_stoich = MoietyStoichiometry(Molecule(MOIETY_NAME1), NUM1)
mole_stoich = MoleculeStoichiometry(Molecule(str(moiety_stoich)), NUM2)
def testCountMoietys(self):
if IGNORE_TEST:
return
moiety_stoich = MoietyStoichiometry(Molecule(MOIETY_NAME1), NUM1)
mole_stoich = MoleculeStoichiometry(Molecule(str(moiety_stoich)), NUM2)
df = mole_stoich.countMoietys()
self.assertEqual(df.columns.tolist(), [cn.VALUE])
expected = NUM1 * NUM2
trues = [expected == n for n in df[cn.VALUE]]
def testCountMoietys2(self):
if IGNORE_TEST:
return
m_ss = [
MoleculeStoichiometry(Molecule("A_P_P_P"), 1),
MoleculeStoichiometry(Molecule("A__P_3"), 1),
]
dfs = []
for m_s in m_ss:
dfs.append(m_s.countMoietys())
self.assertTrue(dfs[0].equals(dfs[1]))
def testCountMoietysInCollection(self):
if IGNORE_TEST:
return
m_ss = [
MoleculeStoichiometry(Molecule(n), NUM1)
for n in MOLECULE_NAME_SET[:3]
]
df = MoleculeStoichiometry.countMoietysInCollection(m_ss)
indexes = df.index.tolist()
self.assertEqual(len(indexes), len(set(indexes)))
def testGetMolecules(self):
if IGNORE_TEST:
return
names = ["a", "b", "c"]
full_names = list(names)
full_names.extend(names)
m_ss = [MoleculeStoichiometry(Molecule(n), NUM1) for n in full_names]
molecules = MoleculeStoichiometry.getMolecules(m_ss)
self.assertEqual(len(molecules), len(names))
class TestGAMESReport(unittest.TestCase):
def setUp(self):
self.simple1 = SimpleSBML()
self.simple2 = SimpleSBML()
self.simple3 = SimpleSBML()
self.simple4 = SimpleSBML()
# BIOMD0000000248 - canceling_error
self.simple1.initialize(cn.TEST_FILE_GAMESREPORT1)
# BIOMD0000000007 - Type I error
self.simple2.initialize(cn.TEST_FILE_GAMESREPORT2)
# BIOMD0000000018 - Type II error
self.simple3.initialize(cn.TEST_FILE_GAMES_PP2)
# BIOMD0000000167 - Echelon, Type III error
self.simple4.initialize(cn.TEST_FILE_GAMESREPORT3)
def testReportCancelingError(self):
if IGNORE_TEST:
return
m = GAMES_PP(self.simple1)
m.analyze(error_details=False)
gr = GAMESReport(m)
report, error_num = gr.reportCancelingError(m.canceling_errors,
explain_details=True)
extended_report = NULL_STR
extended_report = extended_report + "We detected a mass imbalance\n"
extended_report = extended_report + ": OxidativePhosphorylation: CTtis -> \n\n"
extended_report = extended_report + "from the following reaction isolation set:\n\n"
extended_report = extended_report + "1. OxidativePhosphorylation: 6.00 ADP + CTtis -> 6.00 ATP\n"
extended_report = extended_report + "2. ATPase: ATP -> ADP\n"
extended_report = extended_report + "*ATP and ADP have the same mass according to the above reaction\n"
extended_report = extended_report + "\n%s%s\n" % (PARAGRAPH_DIVIDER,
PARAGRAPH_DIVIDER)
extended_report = extended_report + "\n%s\n" % REPORT_DIVIDER
self.assertEqual(extended_report, report)
self.assertEqual(error_num, [2])
def testGetMoleculeEqualityPath(self):
if IGNORE_TEST:
return
m = GAMES_PP(self.simple2)
m.analyze(error_details=False)
gr = GAMESReport(m)
som = m.getNode(self.simple2.getMolecule(G2K))
equality_path = gr.getMoleculeEqualityPath(som, G2K, PG2R)
self.assertTrue(len(equality_path) == 2)
self.assertEqual(type(equality_path[0]), cn.PathComponents)
self.assertEqual(equality_path[0].node1, G2K)
self.assertEqual(equality_path[0].reactions, [CDC2PHOS])
self.assertEqual(equality_path[1].node2, PG2R)
self.assertEqual(equality_path[1].reactions, [RUM1DEGINPG2R])
def testGetMoleculeEqualityPathReport(self):
if IGNORE_TEST:
return
m = GAMES_PP(self.simple2)
m.analyze(error_details=False)
gr = GAMESReport(m)
count, report1 = gr.getMoleculeEqualityPathReport(
G2K, PG2R, 0, explain_details=False)
self.assertEqual(count, 2)
self.assertEqual(
report1,
"1. Cdc2Phos: G2K -> PG2\n2. Rum1DegInPG2R: PG2R -> PG2\n")
count, report2 = gr.getMoleculeEqualityPathReport(G2K,
PG2R,
0,
explain_details=True)
self.assertEqual(count, 2)
self.assertEqual(
report2,
"\nG2K = PG2 by reaction(s):\n1. Cdc2Phos: G2K -> PG2\n\nPG2 = PG2R by reaction(s):\n2. Rum1DegInPG2R: PG2R -> PG2\n"
)
def testGetMoleculeInequalityPathReport(self):
if IGNORE_TEST:
return
m = GAMES_PP(self.simple2)
m.analyze(error_details=False)
gr = GAMESReport(m)
count, report1 = gr.getMoleculeInequalityPathReport(
G2K, PG2R, ["G2R_Creation"], 0, explain_details=False)
self.assertEqual(count, 1)
self.assertEqual(report1, "1. G2R_Creation: G2K + R -> G2R\n")
count, report2 = gr.getMoleculeInequalityPathReport(
G2K, PG2R, ["G2R_Creation"], 0, explain_details=True)
self.assertEqual(count, 1)
self.assertEqual(
report2,
"G2K < PG2R by reaction(s):\n1. G2R_Creation: G2K + R -> G2R\n")
def testReportTypeOneError(self):
if IGNORE_TEST:
return
m = GAMES_PP(self.simple2)
m.analyze(error_details=False)
gr = GAMESReport(m)
error = [
cn.PathComponents(node1=G2K, node2=G2R, reactions=[G2R_CREATION])
]
report, error_num = gr.reportTypeOneError(error, explain_details=True)
self.assertEqual(error_num, [2])
extended_report = NULL_STR
extended_report = extended_report + "\nG2K = G2R by reaction(s):\n1. Rum1DegInG2R: G2R -> G2K\n\n"
extended_report = extended_report + "However, G2K < G2R by reaction(s):\n2. G2R_Creation: G2K + R -> G2R\n\n"
extended_report = extended_report + "\n----------------------------------------------------------------------\n\n"
extended_report = extended_report + "\n\n**********************************************************************\n\n"
self.assertEqual(report, extended_report)
def testReportTypeTwoError(self):
if IGNORE_TEST:
return
m = GAMES_PP(self.simple3)
m.analyze(error_details=False)
gr = GAMESReport(m)
som1 = m.getNode(self.simple3.getMolecule(CH3FH4))
som2 = m.getNode(self.simple3.getMolecule(FH4))
error = [[som1, som2]]
report, error_num = gr.reportTypeTwoError(error, explain_details=True)
self.assertEqual(error_num, [5])
LOC_START = 241
extended_report = NULL_STR
extended_report = extended_report + "{CH3FH4} < {CH2FH4=FFH2=FH2f=FH4} < {CH3FH4}\n\n"
extended_report = extended_report + "This indicates a mass conflict between reactions.\n"
extended_report = extended_report + "%s%s\n" % (PARAGRAPH_DIVIDER,
PARAGRAPH_DIVIDER)
self.assertEqual(report[-LOC_START:], extended_report)
def testConvertOperationSeriesToReactionOperations(self):
if IGNORE_TEST:
return
m = GAMES_PP(self.simple4)
m.analyze(error_details=False)
gr = GAMESReport(m)
op = pd.Series([1.0, 0.5, 0.0],
index=[
STATPHOSPHORYLATION, PSTATDIMERISATION,
PSTATDIMERISATIONNUC
])
ro = gr.convertOperationSeriesToReactionOperations(op)
self.assertEqual(len(ro), 2)
self.assertEqual(ro[0].reaction, STATPHOSPHORYLATION)
self.assertEqual(ro[0].operation, 1.0)
self.assertEqual(ro[1].reaction, PSTATDIMERISATION)
self.assertEqual(ro[1].operation, 0.5)
def testGetOperationMatrix(self):
if IGNORE_TEST:
return
m1 = GAMES_PP(self.simple1)
m1.analyze(error_details=False)
gr1 = GAMESReport(m1)
self.assertTrue(gr1.getOperationMatrix() is None)
m4 = GAMES_PP(self.simple4)
m4.analyze(error_details=False)
gr4 = GAMESReport(m4)
op_mat = gr4.getOperationMatrix()
self.assertEqual(op_mat.loc[STATPHOSPHORYLATION, STATPHOSPHORYLATION],
1.0)
self.assertEqual(op_mat.loc[PSTATDIMERISATION, PSTATDIMERISATION], 1.0)
self.assertEqual(
op_mat.loc[PSTATDIMERISATIONNUC, PSTATDIMERISATIONNUC], 1.0)
self.assertEqual(op_mat.loc[PSTATDIMERISATIONNUC, STATPHOSPHORYLATION],
0.0)
self.assertEqual(op_mat.loc[STATPHOSPHORYLATION, PSTATDIMERISATIONNUC],
-0.5)
def testGetResultingSeries(self):
if IGNORE_TEST:
return
m = GAMES_PP(self.simple4)
m.analyze(error_details=False)
gr = GAMESReport(m)
resulting_series = gr.getResultingSeries(STATPHOSPHORYLATION)
print(resulting_series)
self.assertEqual(resulting_series["{" + SPECIES_TEST + "}"], 1.0)
self.assertEqual(resulting_series["{" + PSTAT_SOL + "}"], 0.0)
self.assertEqual(
resulting_series[m.getNode(
m.simple.getMolecule(PSTATDIMER_NUC)).identifier], 0.0)
self.assertEqual(
resulting_series[m.getNode(
m.simple.getMolecule(PSTAT_NUC)).identifier], 0.0)
def testGetOperationStoichiometryMatrix(self):
if IGNORE_TEST:
return
m = GAMES_PP(self.simple4)
m.analyze(error_details=False)
gr = GAMESReport(m)
op = pd.Series([1.0, 0.5, 0.0],
index=[
STATPHOSPHORYLATION, PSTATDIMERISATION,
PSTATDIMERISATIONNUC
])
ro = gr.convertOperationSeriesToReactionOperations(op)
osm = gr.getOperationStoichiometryMatrix(ro)
self.assertEqual(osm.loc[SPECIES_TEST, STATPHOSPHORYLATION], 1.0)
self.assertEqual(osm.loc[SPECIES_TEST, PSTATDIMERISATION], 0.0)
self.assertEqual(osm.loc[PSTAT_SOL, STATPHOSPHORYLATION], 1.0)
self.assertEqual(osm.loc[PSTAT_SOL, PSTATDIMERISATION], -2.0)
def testGeInferredReaction(self):
if IGNORE_TEST:
return
m = GAMES_PP(self.simple4)
m.analyze(error_details=False)
gr = GAMESReport(m)
op = pd.Series([1.0, 0.5, 0.0],
index=[
STATPHOSPHORYLATION, PSTATDIMERISATION,
PSTATDIMERISATIONNUC
])
ro = gr.convertOperationSeriesToReactionOperations(op)
inferred_reaction = gr.getInferredReaction(ro)
self.assertEqual(len(inferred_reaction.reactants), 1)
self.assertEqual(len(inferred_reaction.products), 2)
self.assertEqual(inferred_reaction.reactants[0].molecule.name,
STAT_SOL)
self.assertTrue(inferred_reaction.products[0].molecule.name in
{PSTATDIMER_SOL, SPECIES_TEST})
self.assertTrue(inferred_reaction.products[1].molecule.name in
{PSTATDIMER_SOL, SPECIES_TEST})
self.assertEqual(inferred_reaction.reactants[0].stoichiometry, 1.0)
self.assertEqual({p.stoichiometry
for p in inferred_reaction.products}, {0.5, 1.0})
def testReportReactionsInSOM(self):
if IGNORE_TEST:
return
m = GAMES_PP(self.simple4)
m.analyze(error_details=False)
gr = GAMESReport(m)
som = m.getNode(m.simple.getMolecule(PSTATDIMER_NUC))
report, error_num = gr.reportReactionsInSOM(som, 0)
common_part = "1. PstatDimer__import: PstatDimer_sol -> PstatDimer_nuc\n"
self.assertEqual(error_num, 1)
self.assertTrue(report == common_part)
def testReportEchelonError(self):
if IGNORE_TEST:
return
m = GAMES_PP(self.simple4)
m.analyze(error_details=False)
gr = GAMESReport(m)
report, error_num = gr.reportEchelonError(m.echelon_errors,
explain_details=True)
self.assertEqual(error_num, [3])
extended_report = NULL_STR
extended_report = extended_report + "will result in empty reactant with zero mass:\n\n: -> {species_test}\n\n"
extended_report = extended_report + "\n----------------------------------------------------------------------\n"
extended_report = extended_report + "\n----------------------------------------------------------------------\n\n"
extended_report = extended_report + "\n\n**********************************************************************\n\n"
self.assertEqual(report[-288:], extended_report)
def testReportTypeThreeError(self):
if IGNORE_TEST:
return
m = GAMES_PP(self.simple4)
m.analyze(error_details=False)
gr = GAMESReport(m)
report, error_num = gr.reportTypeThreeError(m.type_three_errors,
explain_details=True)
self.assertEqual(error_num, [3])
pseudo_inequality_report = NULL_STR
pseudo_inequality_report = pseudo_inequality_report + "6. statPhosphorylation: stat_sol -> Pstat_sol + species_test\n"
pseudo_inequality_report = pseudo_inequality_report + "(pseudo 6.) statPhosphorylation: {Pstat_nuc=stat_nuc=stat_sol} -> "
pseudo_inequality_report1 = pseudo_inequality_report + "{species_test} + {Pstat_sol}"
pseudo_inequality_report2 = pseudo_inequality_report + "{Pstat_sol} + {species_test}"
inference_report1 = "the masses of {Pstat_sol} and {Pstat_nuc=stat_nuc=stat_sol} are unequal."
inference_report2 = "the masses of {Pstat_nuc=stat_nuc=stat_sol} and {Pstat_sol} are unequal."
self.assertTrue(report[-460:-305] == pseudo_inequality_report1
or report[-460:-305] == pseudo_inequality_report2)
self.assertTrue(report[-293:-221] == inference_report1
or report[-293:-221] == inference_report2)
def setUp(self):
self.simple = SimpleSBML()
self.simple = self.simple.initialize(cn.TEST_FILE)
Molecule.molecules = []
class TestGAMES_PP(unittest.TestCase):
def setUp(self):
# BIOMD0000000383
self.simple1 = SimpleSBML()
self.simple1.initialize(cn.TEST_FILE_GAMES_PP1)
self.games_pp = GAMES_PP(self.simple1)
# BIOMD0000000018
self.simple2 = SimpleSBML()
self.simple2.initialize(cn.TEST_FILE_GAMES_PP2)
def testConstructor(self):
if IGNORE_TEST:
return
self.assertEqual(len(self.games_pp.reactions), NUM_REACTIONS)
for r in self.games_pp.reactions:
print(r.category)
self.assertFalse(r.category == cn.REACTION_BOUNDARY)
self.assertEqual(len(self.games_pp.molecules), NUM_MOLECULES)
for m in self.games_pp.molecules:
self.assertTrue(isinstance(m, Molecule))
self.assertEqual(len(self.games_pp.soms), NUM_MOLECULES)
self.assertTrue(isinstance(self.games_pp.soms[0], SOM))
init_identifier = ""
for som in self.games_pp.soms:
init_identifier = init_identifier + som.identifier
if som != self.games_pp.soms[-1]:
init_identifier = init_identifier + ";"
self.assertEqual(self.games_pp.identifier, init_identifier)
def testConvertReactionToSOMReaction(self):
if IGNORE_TEST:
return
reaction1 = self.games_pp.simple.getReaction(PGA_CONS)
reaction2 = self.games_pp.simple.getReaction(PGA_PROD_VC)
som_reaction1 = self.games_pp.convertReactionToSOMReaction(reaction1)
som_reaction2 = self.games_pp.convertReactionToSOMReaction(reaction2)
self.assertTrue(isinstance(som_reaction1, SOMReaction))
self.assertTrue(isinstance(som_reaction2, SOMReaction))
ms_rubp = som_reaction1.products[0]
self.assertTrue(isinstance(ms_rubp, SOMStoichiometry))
self.assertEqual(
list(ms_rubp.som.molecules)[0],
self.games_pp.simple.getMolecule(RUBP))
ms_nadph = None
for ms in som_reaction2.reactants:
if ms.som.identifier == SOM_NADPH:
ms_nadph = ms
break
self.assertTrue(ms_nadph.som.identifier == SOM_NADPH)
self.assertEqual(ms_nadph.stoichiometry, NADPH_STOICHIOMETRY)
def testGetStoichiometryMatrix(self):
if IGNORE_TEST:
return
# For regular stoichiometry matrix
mat = self.games_pp.getStoichiometryMatrix(self.games_pp.reactions,
self.games_pp.molecules,
som=False)
self.assertTrue(isinstance(mat, pd.DataFrame))
self.assertEqual(mat.shape, (NUM_MOLECULES, NUM_REACTIONS))
self.assertEqual(mat[PGA_CONS][PGA], PGA_CONS_WITH_PGA)
self.assertEqual(mat[PGA_PROD_VC][RUBP], PGA_PROD_VC_WITH_RUBP)
# For SOM stoichiometry matrix
som_reactions = []
for r in self.games_pp.reactions:
som_reactions.append(self.games_pp.convertReactionToSOMReaction(r))
som_mat = self.games_pp.getStoichiometryMatrix(som_reactions,
self.games_pp.nodes,
som=True)
self.assertTrue(isinstance(som_mat, pd.DataFrame))
self.assertEqual(som_mat[PGA_CONS][SOM_PGA], PGA_CONS_WITH_PGA)
self.assertEqual(som_mat[PGA_PROD_VC][SOM_RUBP], PGA_PROD_VC_WITH_RUBP)
def testDecomposeMatrix(self):
if IGNORE_TEST:
return
# should be all None before decomposition
self.assertTrue(self.games_pp.perm_inverse is None)
self.assertTrue(self.games_pp.permuted_matrix is None)
self.assertTrue(self.games_pp.lower_inverse is None)
self.assertTrue(self.games_pp.echelon_df is None)
som_reactions = []
for r in self.games_pp.reactions:
som_reactions.append(self.games_pp.convertReactionToSOMReaction(r))
som_mat = self.games_pp.getStoichiometryMatrix(som_reactions,
self.games_pp.nodes,
som=True)
echelon = self.games_pp.decomposeMatrix(som_mat).T
self.assertFalse(self.games_pp.perm_inverse is None)
self.assertFalse(self.games_pp.permuted_matrix is None)
self.assertFalse(self.games_pp.lower_inverse is None)
self.assertFalse(self.games_pp.echelon_df is None)
self.assertTrue(isinstance(self.games_pp.perm_inverse, np.ndarray))
self.assertTrue(isinstance(self.games_pp.permuted_matrix,
pd.DataFrame))
self.assertTrue(isinstance(self.games_pp.lower_inverse, pd.DataFrame))
self.assertTrue(isinstance(self.games_pp.echelon_df, pd.DataFrame))
# Checking lower echelon - lower left element should be 0.0 (zero)
self.assertTrue(echelon.iloc[echelon.shape[0] - 1][0] == ZERO_F)
# On the ohter hand, upper left should be nonzero
self.assertFalse(echelon.iloc[0][0] == ZERO_F)
def testGetRREFMatrix(self):
if IGNORE_TEST:
return
self.assertTrue(self.games_pp.rref_operation is None)
self.assertTrue(self.games_pp.rref_df is None)
som_reactions = []
for r in self.games_pp.reactions:
som_reactions.append(self.games_pp.convertReactionToSOMReaction(r))
som_mat = self.games_pp.getStoichiometryMatrix(som_reactions,
self.games_pp.nodes,
som=True)
echelon = self.games_pp.decomposeMatrix(som_mat).T
rref = self.games_pp.getRREFMatrix(echelon)
self.assertTrue(isinstance(self.games_pp.rref_operation, pd.DataFrame))
self.assertTrue(isinstance(self.games_pp.rref_df, pd.DataFrame))
# Choose the last row of rref.T
last_row = rref.T.iloc[-1:]
# Get the first nonzero index
nonzero_species = (last_row != 0).idxmax(axis=1)[0]
# The SUM of nonzero species column must be the same as the single value
self.assertEqual(last_row[nonzero_species][0],
sum(rref.T[nonzero_species]))
def testConverMatrixToSOMReactions(self):
if IGNORE_TEST:
return
som_reactions1 = []
for r in self.games_pp.reactions:
som_reactions1.append(
self.games_pp.convertReactionToSOMReaction(r))
som_mat = self.games_pp.getStoichiometryMatrix(som_reactions1,
self.games_pp.nodes,
som=True)
som_reactions2 = self.games_pp.convertMatrixToSOMReactions(som_mat)
sr1 = None
sr2 = None
for sr in som_reactions1:
if sr.label == PGA_PROD_VC:
sr1 = sr
break
for sr in som_reactions2:
if sr.label == PGA_PROD_VC:
sr2 = sr
break
sr1_reactants = {ms.som for ms in sr1.reactants}
sr2_reactants = {ms.som for ms in sr2.reactants}
sr1_products = {ms.som for ms in sr1.products}
sr2_products = {ms.som for ms in sr2.products}
sr1_reactsom = sum([ms.stoichiometry for ms in sr1.reactants])
sr2_reactsom = sum([ms.stoichiometry for ms in sr2.reactants])
sr1_prodsom = sum([ms.stoichiometry for ms in sr1.products])
sr2_prodsom = sum([ms.stoichiometry for ms in sr2.products])
self.assertEqual(sr1_reactants, sr2_reactants)
self.assertEqual(sr1_products, sr2_products)
self.assertEqual(sr1_reactsom, sr2_reactsom)
self.assertEqual(sr1_prodsom, sr2_prodsom)
def testGetNode(self):
if IGNORE_TEST:
return
co2 = self.games_pp.simple.getMolecule(CO2)
co2_node = self.games_pp.getNode(co2)
self.assertEqual(type(co2_node), SOM)
self.assertEqual(co2_node.molecules, {co2})
def testMergeNodes(self):
if IGNORE_TEST:
return
reaction = self.games_pp.simple.getReaction(PGA_CONS)
pga = self.games_pp.simple.getMolecule(PGA)
rubp = self.games_pp.simple.getMolecule(RUBP)
som_pga = self.games_pp.getNode(pga)
som_rubp = self.games_pp.getNode(rubp)
som_pga_rubp = self.games_pp.mergeNodes(som_pga, som_rubp, reaction)
self.assertTrue(isinstance(som_pga_rubp, SOM))
self.assertTrue(pga in som_pga_rubp.molecules)
self.assertTrue(rubp in som_pga_rubp.molecules)
self.assertTrue(reaction in som_pga_rubp.reactions)
def testAddReaction(self):
if IGNORE_TEST:
return
self.assertEqual(len(self.games_pp.reactions_lu), 0)
reaction = self.games_pp.simple.getReaction(PGA_CONS)
self.games_pp.addReaction(reaction)
self.assertTrue(reaction in self.games_pp.reactions_lu)
self.games_pp.addReaction(reaction)
self.assertTrue(len(self.games_pp.reactions_lu), 1)
def testProcessUniUniReaction(self):
if IGNORE_TEST:
return
reaction = self.games_pp.simple.getReaction(PGA_CONS)
som = self.games_pp.processUniUniReaction(reaction)
self.assertTrue(isinstance(som, SOM))
self.assertTrue(som in self.games_pp.nodes)
pga = self.games_pp.simple.getMolecule(PGA)
rubp = self.games_pp.simple.getMolecule(RUBP)
self.assertTrue(pga in som.molecules)
self.assertTrue(rubp in som.molecules)
def testAddArc(self):
if IGNORE_TEST:
return
reaction = self.games_pp.simple.getReaction(PGA_PROD_VC)
co2 = self.games_pp.simple.getMolecule(CO2)
pga = self.games_pp.simple.getMolecule(PGA)
som_co2 = self.games_pp.getNode(co2)
som_pga = self.games_pp.getNode(pga)
self.games_pp.addArc(som_co2, som_pga, reaction)
self.assertTrue(self.games_pp.has_edge(som_co2, som_pga))
self.assertEqual(
self.games_pp.get_edge_data(som_co2, som_pga)[REACTION],
[PGA_PROD_VC])
def testProcessUniMultiReaction(self):
if IGNORE_TEST:
return
games_pp2 = GAMES_PP(self.simple2)
self.assertTrue(isinstance(games_pp2, GAMES_PP))
reaction = games_pp2.simple.getReaction(CH2FH4toHCHO)
reactant1 = games_pp2.simple.getMolecule(CH2FH4)
product1 = games_pp2.simple.getMolecule(FH4)
product2 = games_pp2.simple.getMolecule(HCHO)
games_pp2.processUniMultiReaction(reaction)
som_reactant1 = games_pp2.getNode(reactant1)
som_product1 = games_pp2.getNode(product1)
som_product2 = games_pp2.getNode(product2)
self.assertTrue(games_pp2.has_edge(som_product1, som_reactant1))
self.assertTrue(games_pp2.has_edge(som_product2, som_reactant1))
def testProcessMultiUniReaction(self):
if IGNORE_TEST:
return
games_pp2 = GAMES_PP(self.simple2)
self.assertTrue(isinstance(games_pp2, GAMES_PP))
reaction = games_pp2.simple.getReaction(HCHOtoCH2FH4)
reactant1 = games_pp2.simple.getMolecule(FH4)
reactant2 = games_pp2.simple.getMolecule(HCHO)
product1 = games_pp2.simple.getMolecule(CH2FH4)
games_pp2.processMultiUniReaction(reaction)
som_product1 = games_pp2.getNode(product1)
som_reactant1 = games_pp2.getNode(reactant1)
som_reactant2 = games_pp2.getNode(reactant2)
self.assertTrue(games_pp2.has_edge(som_reactant1, som_product1))
self.assertTrue(games_pp2.has_edge(som_reactant2, som_product1))
def testProcessEqualSOMReaction(self):
if IGNORE_TEST:
return
print("type three", self.games_pp.type_three_errors)
self.assertEqual(len(self.games_pp.type_three_errors), ZERO)
# Add an arc
reaction = self.games_pp.simple.getReaction(PGA_PROD_VC)
co2 = self.games_pp.simple.getMolecule(CO2)
pga = self.games_pp.simple.getMolecule(PGA)
som_co2 = self.games_pp.getNode(co2)
som_pga = self.games_pp.getNode(pga)
self.games_pp.addArc(som_co2, som_pga, reaction)
# Process a dummy reaction
soms_co2 = SOMStoichiometry(som_co2, 1.0)
soms_pga = SOMStoichiometry(som_pga, 1.0)
som_reaction = SOMReaction([soms_co2], [soms_pga], "dummy")
self.games_pp.processEqualSOMReaction(som_reaction)
self.assertTrue(len(self.games_pp.type_three_errors) > ZERO)
def testProcessUnequalSOMReaction(self):
if IGNORE_TEST:
return
games_pp2 = GAMES_PP(self.simple2)
self.assertTrue(len(games_pp2.edges) == 0)
reaction = games_pp2.simple.getReaction(CH2FH4toHCHO)
som_reaction = games_pp2.convertReactionToSOMReaction(reaction)
games_pp2.processUnequalSOMReaction(som_reaction)
self.assertTrue(len(games_pp2.edges) == 2)
reactant1 = games_pp2.simple.getMolecule(FH4)
reactant2 = games_pp2.simple.getMolecule(HCHO)
product1 = games_pp2.simple.getMolecule(CH2FH4)
games_pp2.processUniMultiReaction(reaction)
som_product1 = games_pp2.getNode(product1)
som_reactant1 = games_pp2.getNode(reactant1)
som_reactant2 = games_pp2.getNode(reactant2)
self.assertTrue(games_pp2.has_edge(som_reactant1, som_product1))
self.assertTrue(games_pp2.has_edge(som_reactant2, som_product1))
def testAddTypeOneError(self):
if IGNORE_TEST:
return
games_pp2 = GAMES_PP(self.simple2)
self.assertTrue(len(games_pp2.type_one_errors) == ZERO)
reaction = games_pp2.simple.getReaction(CH2FH4toHCHO)
reactant1 = games_pp2.simple.getMolecule(FH4)
product1 = games_pp2.simple.getMolecule(CH2FH4)
games_pp2.addTypeOneError(reactant1, product1, reaction)
self.assertTrue(len(games_pp2.type_one_errors) == ONE)
error = games_pp2.type_one_errors[ZERO]
self.assertEqual(error.node1, reactant1.name)
self.assertEqual(error.node2, product1.name)
self.assertEqual(error.reactions, [reaction.label])
def testChekcTypeOneError(self):
if IGNORE_TEST:
return
games_pp1 = GAMES_PP(self.simple1)
reaction = games_pp1.simple.getReaction(PGA_CONS)
pga = games_pp1.simple.getMolecule(PGA)
rubp = games_pp1.simple.getMolecule(RUBP)
som_pga = games_pp1.getNode(pga)
som_rubp = games_pp1.getNode(rubp)
som_pga_rubp = games_pp1.mergeNodes(som_pga, som_rubp, reaction)
self.assertTrue(len(games_pp1.type_one_errors) == ZERO)
is_error = games_pp1.checkTypeOneError((pga, rubp), reaction)
self.assertTrue(is_error)
error = games_pp1.type_one_errors[ZERO]
self.assertEqual(error.node1, pga.name)
self.assertEqual(error.node2, rubp.name)
self.assertEqual(error.reactions, [reaction.label])
def testCheckTypeTwoError(self):
if IGNORE_TEST:
return
# Create a dummy cycle by adding two conflicting arcs
games_pp2 = GAMES_PP(self.simple2)
self.assertTrue(isinstance(games_pp2, GAMES_PP))
unimulti_reaction = games_pp2.simple.getReaction(CH2FH4toHCHO)
multiuni_reaction = games_pp2.simple.getReaction(HCHOtoCH2FH4)
fh4 = games_pp2.simple.getMolecule(FH4)
# hcho = games_pp2.simple.getMolecule(HCHO)
ch2fh4 = games_pp2.simple.getMolecule(CH2FH4)
som_fh4 = games_pp2.getNode(fh4)
som_ch2fh4 = games_pp2.getNode(ch2fh4)
# do we need the next two methods if we're giving a cycle?
games_pp2.addArc(som_fh4, som_ch2fh4, unimulti_reaction)
games_pp2.addArc(som_ch2fh4, som_fh4, multiuni_reaction)
self.assertTrue(len(games_pp2.type_two_errors) == ZERO)
games_pp2.checkTypeTwoError()
self.assertTrue(len(games_pp2.type_two_errors) == ONE)
error = games_pp2.type_two_errors[ZERO]
self.assertTrue(games_pp2.has_edge(error[ZERO], error[ONE]))
self.assertTrue(games_pp2.has_edge(error[ONE], error[ZERO]))
error_reactions = set(
games_pp2.get_edge_data(error[ZERO], error[ONE])[REACTION])
error_reactions = error_reactions.union(
set(games_pp2.get_edge_data(error[ONE], error[ZERO])[REACTION]))
self.assertTrue(CH2FH4toHCHO in error_reactions)
self.assertTrue(HCHOtoCH2FH4 in error_reactions)
def testProcessErrorReaction(self):
if IGNORE_TEST:
return
games_pp1 = GAMES_PP(self.simple1)
self.assertTrue(len(games_pp1.echelon_errors) == ZERO)
reaction = self.games_pp.simple.getReaction(PGA_PROD_VO)
games_pp1.processErrorReaction(reaction)
self.assertTrue(len(games_pp1.echelon_errors) == ONE)
self.assertTrue(reaction in games_pp1.echelon_errors)
def testAnalyze(self):
if IGNORE_TEST:
return
games_pp1 = GAMES_PP(self.simple1)
games_pp2 = GAMES_PP(self.simple2)
self.assertTrue(games_pp1.analyze(rref=False))
self.assertTrue(games_pp2.analyze())
self.assertTrue(len(games_pp1.echelon_errors) > ZERO)
self.assertTrue(len(games_pp1.type_one_errors) == ZERO)
self.assertTrue(len(games_pp1.type_two_errors) == ZERO)
self.assertTrue(len(games_pp2.type_one_errors) > ZERO)