def test_one_variable_sequential(self):
ppp = phenotypic_phase_plane(self.model,
['EX_o2_LPAREN_e_RPAREN_'],
view=SequentialView())
assert_dataframes_equal(ppp, REFERENCE_PPP_o2_EcoliCore)
ppp = phenotypic_phase_plane(self.model,
'EX_o2_LPAREN_e_RPAREN_',
view=SequentialView())
assert_dataframes_equal(ppp, REFERENCE_PPP_o2_EcoliCore)
class TestSequentialView(unittest.TestCase):
def setUp(self):
self.view = SequentialView()
def test_map(self):
self.assertEqual(self.view.map(to_the_power_of_2, list(range(100))), SOLUTION)
def test_apply(self):
for i in range(100):
self.assertEqual(self.view.apply(to_the_power_of_2, i), SOLUTION[i])
class TestSequentialView(unittest.TestCase):
def setUp(self):
self.view = SequentialView()
def test_map(self):
self.assertEqual(self.view.map(to_the_power_of_2, list(range(100))),
SOLUTION)
def test_apply(self):
for i in range(100):
self.assertEqual(self.view.apply(to_the_power_of_2, i),
SOLUTION[i])
def test_one_variable_sequential_yield(self, core_model):
ppp = phenotypic_phase_plane(core_model, ['EX_o2_LPAREN_e_RPAREN_'],
view=SequentialView())
assert_data_frames_equal(ppp,
REFERENCE_PPP_o2_EcoliCore,
sort_by=['EX_o2_LPAREN_e_RPAREN_'])
ppp = phenotypic_phase_plane(core_model,
'EX_o2_LPAREN_e_RPAREN_',
view=SequentialView())
assert_data_frames_equal(ppp,
REFERENCE_PPP_o2_EcoliCore,
sort_by=['EX_o2_LPAREN_e_RPAREN_'])
def __call__(self, point):
self._set_bounds(point[1])
return (point[1],
flux_variability_analysis(self.model,
reactions=self.included_reactions,
remove_cycles=False,
view=SequentialView()))
def test_flux_variability_sequential_remove_cycles(self, core_model):
original_objective = core_model.objective
fva_solution = flux_variability_analysis(
core_model,
fraction_of_optimum=0.999999419892,
remove_cycles=True,
view=SequentialView())
assert REFERENCE_FVA_SOLUTION_ECOLI_CORE['upper_bound']['FRD7'] > 666.
assert round(abs(fva_solution['upper_bound']['FRD7'] - 0.), 7) == 0
for key in fva_solution.data_frame.index:
if REFERENCE_FVA_SOLUTION_ECOLI_CORE['lower_bound'][key] > -666:
assert abs(fva_solution['lower_bound'][key] -
REFERENCE_FVA_SOLUTION_ECOLI_CORE['lower_bound']
[key]) < 0.0001
if REFERENCE_FVA_SOLUTION_ECOLI_CORE['upper_bound'][key] < 666:
assert abs(fva_solution['upper_bound'][key] -
REFERENCE_FVA_SOLUTION_ECOLI_CORE['upper_bound']
[key]) < 0.0001
cycle_reac = cameo.Reaction("minus_PGI") # Create fake cycle
cycle_reac.lower_bound = -1000
core_model.add_reaction(cycle_reac)
cycle_reac.add_metabolites({
met: -c
for met, c in core_model.reactions.PGI.metabolites.items()
})
fva_solution = flux_variability_analysis(core_model,
remove_cycles=False,
reactions=["PGI"])
assert fva_solution.data_frame.loc["PGI", "upper_bound"] == 1000
fva_solution = flux_variability_analysis(core_model,
remove_cycles=True,
reactions=["PGI"])
assert fva_solution.data_frame.loc["PGI", "upper_bound"] < 666
assert original_objective == core_model.objective
def test_run_multiobjective(self):
result_file = os.path.join(CURRENT_PATH, "data", "reaction_knockout_multi_objective.pkl")
objective1 = biomass_product_coupled_yield(
"Biomass_Ecoli_core_N_LPAREN_w_FSLASH_GAM_RPAREN__Nmet2",
"EX_ac_LPAREN_e_RPAREN_",
"EX_glc_LPAREN_e_RPAREN_")
objective2 = number_of_knockouts()
objective = [objective1, objective2]
rko = ReactionKnockoutOptimization(model=self.model,
simulation_method=fba,
objective_function=objective,
heuristic_method=inspyred.ec.emo.NSGA2,
seed=SEED)
# self.assertEqual(rko.random.random(), 0.1915194503788923)
results = rko.run(max_evaluations=3000, pop_size=10, view=SequentialView())
# print(rko.random.random(), 0.545818634701)
with open(result_file, 'rb') as in_file:
if six.PY3:
expected_results = pickle.load(in_file, encoding="latin1")
else:
expected_results = pickle.load(in_file)
assert_frame_equal(results.solutions, expected_results.solutions)
def test_run_single_objective(self):
result_file = os.path.join(CURRENT_PATH, "data", "reaction_knockout_single_objective.pkl")
objective = biomass_product_coupled_yield(
"Biomass_Ecoli_core_N_LPAREN_w_FSLASH_GAM_RPAREN__Nmet2",
"EX_ac_LPAREN_e_RPAREN_",
"EX_glc_LPAREN_e_RPAREN_")
rko = ReactionKnockoutOptimization(model=self.model,
simulation_method=fba,
objective_function=objective,
seed=SEED)
# self.assertEqual(rko.random.random(), 0.1915194503788923)
results = rko.run(max_evaluations=3000, pop_size=10, view=SequentialView())
# self.assertEqual(rko.random.random(), 0.9268454219291495)
with open(result_file, 'rb') as in_file:
if six.PY3:
expected_results = pickle.load(in_file, encoding="latin1")
else:
expected_results = pickle.load(in_file)
assert_frame_equal(results.solutions, expected_results.solutions)
def test_two_variables_sequential(self, core_model):
ppp2d = phenotypic_phase_plane(
core_model, ['EX_o2_LPAREN_e_RPAREN_', 'EX_glc_LPAREN_e_RPAREN_'],
view=SequentialView())
assert_data_frames_equal(
ppp2d,
REFERENCE_PPP_o2_glc_EcoliCore,
sort_by=['EX_o2_LPAREN_e_RPAREN_', 'EX_glc_LPAREN_e_RPAREN_'])
def effective_upper_bound(self):
model = self.model
fva_result = flux_analysis.flux_variability_analysis(
model,
reactions=[self],
view=SequentialView(),
remove_cycles=False)
return fva_result['upper_bound'][self.id]
def __call__(self, point):
self._set_bounds(point[1])
fva_result = flux_variability_analysis(self.model, reactions=self.included_reactions,
remove_cycles=False, view=SequentialView()).data_frame
fva_result['lower_bound'] = fva_result.lower_bound.apply(lambda v: 0 if abs(v) < non_zero_flux_threshold else v)
fva_result['upper_bound'] = fva_result.upper_bound.apply(lambda v: 0 if abs(v) < non_zero_flux_threshold else v)
return point[1], fva_result
def test_flux_variability_sequential(self, core_model):
original_objective = core_model.objective
fva_solution = flux_variability_analysis(core_model, fraction_of_optimum=0.999999419892,
remove_cycles=False, view=SequentialView())
pfba_fva = flux_variability_analysis(core_model, fraction_of_optimum=1, pfba_factor=1).data_frame
assert_data_frames_equal(fva_solution, REFERENCE_FVA_SOLUTION_ECOLI_CORE)
assert_data_frames_equal(fva_solution, REFERENCE_FVA_SOLUTION_ECOLI_CORE)
assert original_objective == core_model.objective
assert sum(abs(pfba_fva.lower_bound)) - 518.422 < 0.001
assert sum(abs(pfba_fva.upper_bound)) - 518.422 < 0.001
def test_flux_variability_sequential(self):
fva_solution = flux_variability_analysis(self.model, fraction_of_optimum=0.999999419892,
remove_cycles=False, view=SequentialView())
assert_data_frames_equal(fva_solution, REFERENCE_FVA_SOLUTION_ECOLI_CORE)
for key in fva_solution.data_frame.index:
self.assertAlmostEqual(fva_solution['lower_bound'][key],
REFERENCE_FVA_SOLUTION_ECOLI_CORE['lower_bound'][key], delta=0.00001)
self.assertAlmostEqual(fva_solution['upper_bound'][key],
REFERENCE_FVA_SOLUTION_ECOLI_CORE['upper_bound'][key], delta=0.00001)
assert_data_frames_equal(fva_solution, REFERENCE_FVA_SOLUTION_ECOLI_CORE)
def test_flux_variability_sequential_remove_cycles(self):
fva_solution = flux_variability_analysis(self.model, fraction_of_optimum=0.999999419892, remove_cycles=True,
view=SequentialView())
self.assertGreater(REFERENCE_FVA_SOLUTION_ECOLI_CORE['upper_bound']['FRD7'], 666.)
self.assertAlmostEqual(fva_solution['upper_bound']['FRD7'], 0.)
for key in fva_solution.data_frame.index:
if REFERENCE_FVA_SOLUTION_ECOLI_CORE['lower_bound'][key] > -666:
self.assertAlmostEqual(fva_solution['lower_bound'][key],
REFERENCE_FVA_SOLUTION_ECOLI_CORE['lower_bound'][key], delta=0.0001)
if REFERENCE_FVA_SOLUTION_ECOLI_CORE['upper_bound'][key] < 666:
self.assertAlmostEqual(fva_solution['upper_bound'][key],
REFERENCE_FVA_SOLUTION_ECOLI_CORE['upper_bound'][key], delta=0.0001)
cycle_reac = cameo.Reaction("minus_PGI") # Create fake cycle
cycle_reac.lower_bound = -1000
self.model.add_reaction(cycle_reac)
cycle_reac.add_metabolites({met: -c for met, c in self.model.reactions.PGI.metabolites.items()})
fva_solution = flux_variability_analysis(self.model, remove_cycles=False, reactions=["PGI"])
self.assertEqual(fva_solution.data_frame.loc["PGI", "upper_bound"], 1000)
fva_solution = flux_variability_analysis(self.model, remove_cycles=True, reactions=["PGI"])
self.assertTrue(fva_solution.data_frame.loc["PGI", "upper_bound"] < 666)
def test_flux_variability_sequential_remove_cycles(self):
fva_solution = flux_variability_analysis(
self.model,
fraction_of_optimum=0.999999419892,
remove_cycles=True,
view=SequentialView())
self.assertGreater(
REFERENCE_FVA_SOLUTION_ECOLI_CORE['upper_bound']['FRD7'],
1000.)
self.assertAlmostEqual(fva_solution['upper_bound']['FRD7'], 0.)
for key in fva_solution.data_frame.index:
if abs(REFERENCE_FVA_SOLUTION_ECOLI_CORE['lower_bound']
[key]) < 1000:
self.assertAlmostEqual(
fva_solution['lower_bound'][key],
REFERENCE_FVA_SOLUTION_ECOLI_CORE['lower_bound'][key],
delta=0.0001)
if abs(REFERENCE_FVA_SOLUTION_ECOLI_CORE['upper_bound']
[key]) < 1000:
self.assertAlmostEqual(
fva_solution['upper_bound'][key],
REFERENCE_FVA_SOLUTION_ECOLI_CORE['upper_bound'][key],
delta=0.0001)
def setUp(self):
self.view = SequentialView()
def setUp(self):
self.view = SequentialView()
def default(self):
product = None
output_format = None
auto_select = self.app.pargs.yes_all
if self.app.pargs.product is None:
print("Argument --product must be provided")
exit(1)
else:
product = self.app.pargs.product
if self.app.pargs.output_format is None:
if auto_select:
output_format = "xlsx"
print("Output format will be Excel")
else:
formats = [
"%i - %s (.%s)\n" %
(i + 1, OUTPUT_FORMATS_EXPLANATION[ext], ext)
for i, ext in enumerate(VALID_OUTPUT_FORMATS)
]
choice = input("Choose your output format:\n" +
"".join(formats) + "Enter [1]:")
if choice == "":
choice = "1"
try:
choice = int(choice)
output_format = VALID_OUTPUT_FORMATS[choice - 1]
except TypeError:
print("Invalid choice %s" % choice)
exit(1)
else:
output_format = self.app.pargs.output_format
if output_format not in VALID_OUTPUT_FORMATS:
print("Invalid input format")
if self.app.pargs.output is None:
output = self.app.pargs.product + "." + output_format
if auto_select:
print("Output will be written to %s" % output)
else:
choice = input("Enter your output path (%s):" % output)
if choice != "":
output = choice
else:
output = self.app.pargs.output
if self.app.pargs.host is None:
_hosts = ['ecoli', 'yeast']
else:
_hosts = self.app.pargs.host
_hosts = [getattr(hosts, host) for host in _hosts]
if self.app.pargs.multiprocess:
view = MultiprocessingView(processes=self.app.pargs.cores)
else:
view = SequentialView()
design.debug = self.app.pargs.test
results = design(product=product,
hosts=_hosts,
view=view,
aerobic=not self.app.pargs.anaerobic)
results['heterologous_pathway'] = results.heterologous_pathway.apply(
str)
results['manipulations'] = results.manipulations.apply(str)
OUTPUT_WRITER[output_format](results, output)
def design(product, host, output, format, cores, aerobic, differential_fva,
heuristic_optimization, max_pathway_predictions,
differential_fva_points, pathway_prediction_timeout,
heuristic_optimization_timeout, logging):
"""Compute strain designs for desired product."""
from cameo.api.designer import design
from cameo.api.hosts import hosts
from cameo.parallel import MultiprocessingView, SequentialView
logger.setLevel(logging)
cameo_logger.setLevel(logging)
hosts = [getattr(hosts, host) for host in host]
if cores > 1:
if sys.platform == 'darwin': # check if numpy is compatible with multiprocessing
logger.debug(
'On OS X, testing if numpy is compatible with multiprocessing')
import numpy
logger.debug('numpy.config: {}'.format(
numpy.__config__.blas_opt_info))
if 'Accelerate' in str(numpy.__config__.blas_opt_info):
click.echo(click.style(
'WARNING! It looks like the present installation of numpy '
'is linked against the accelerate framework, which '
'unfortunately is incompatible with multiprocessing'
'and might cause the program to hang at some point. '
'Either set --cores 1 to run sequentially or consider '
'installing numpy via conda (https://conda.io/docs/installation.html), '
'which should fix this issue. \n'
'Proceed with caution ...',
fg='red'),
err=True)
click.confirm('Do you want to proceed?', abort=True)
view = MultiprocessingView(processes=cores)
elif cores == 1:
view = SequentialView()
design.options.pathway_prediction_timeout = pathway_prediction_timeout * 60
design.options.heuristic_optimization_timeout = heuristic_optimization_timeout
design.options.max_pathway_predictions = max_pathway_predictions
design.options.differential_fva = differential_fva
design.options.heuristic_optimization = heuristic_optimization
design.options.differential_fva_points = differential_fva_points
results = design(product=product, hosts=hosts, view=view, aerobic=aerobic)
click.echo(results)
for output, format in zip(output, format):
if format == 'pickle':
click.echo('Pickling results into {}'.format(output))
with open(output, 'wb') as f:
pickle.dump(results, f)
else:
click.echo('Writing results into {} using format "{}"'.format(
output, format))
results[
'heterologous_pathway'] = results.heterologous_pathway.apply(
str)
results['manipulations'] = results.manipulations.apply(str)
OUTPUT_WRITER[format](results, output)
click.echo(results)
def phenotypic_phase_plane(model,
variables=[],
objective=None,
source=None,
points=20,
view=None):
"""Phenotypic phase plane analysis [1].
Implements a phenotypic phase plan analysis with interpretation same as
that presented in [1] but calculated by optimizing the model for all
steps of the indicated variables (instead of using shadow prices).
Parameters
----------
model: SolverBasedModel
variables: str or reaction or iterable
A reaction ID, reaction, or list of reactions to be varied.
objective: str or reaction or optlang.Objective or Metabolite, optional
An objective, a reaction's flux, or a metabolite's production to be minimized/maximized
(defaults to the current model objective).
source: Reaction or reaction identifier
The reaction to use as the source when calculating mass and carbon yield. Set to the medium reaction with the
highest input carbon flux if left none.
points: int or iterable
Number of points to be interspersed between the variable bounds.
A list of same same dimensions as `variables` can be used to specify
variable specific numbers of points.
view: SequentialView or MultiprocessingView or ipython.cluster.DirectView
A parallelization view.
Returns
-------
PhenotypicPhasePlaneResult
The phenotypic phase plane with flux, mol carbon input / mol carbon
output, gram input / gram output
References
----------
[1] Edwards, J. S., Ramakrishna, R. and Palsson, B. O. (2002). Characterizing the metabolic phenotype: a phenotype
phase plane analysis. Biotechnology and Bioengineering, 77(1), 27–36. doi:10.1002/bit.10047
"""
if isinstance(variables, str):
variables = [variables]
elif isinstance(variables, cameo.core.reaction.Reaction):
variables = [variables]
variable_ids = [
var if isinstance(var, str) else var.id for var in variables
]
if view is None:
view = config.default_view
with TimeMachine() as tm:
if objective is not None:
if isinstance(objective, Metabolite):
try:
objective = model.reactions.get_by_id("DM_%s" %
objective.id)
except KeyError:
objective = model.add_demand(objective, time_machine=tm)
# try:
# objective = model.reaction_for(objective, time_machine=tm)
# except KeyError:
# pass
model.change_objective(objective, time_machine=tm)
if source:
source_reaction = model._reaction_for(source)
else:
source_reaction = _get_c_source_reaction(model)
variable_reactions = model._ids_to_reactions(variables)
variables_min_max = flux_variability_analysis(
model, reactions=variable_reactions, view=SequentialView())
grid = [
numpy.linspace(lower_bound, upper_bound, points, endpoint=True)
for reaction_id, lower_bound, upper_bound in
variables_min_max.data_frame.loc[variable_ids].itertuples()
]
grid_generator = itertools.product(*grid)
chunks_of_points = partition(list(grid_generator), len(view))
evaluator = _PhenotypicPhasePlaneChunkEvaluator(
model, variable_reactions, source_reaction)
chunk_results = view.map(evaluator, chunks_of_points)
envelope = reduce(list.__add__, chunk_results)
nice_variable_ids = [_nice_id(reaction) for reaction in variable_reactions]
variable_reactions_ids = [reaction.id for reaction in variable_reactions]
phase_plane = pandas.DataFrame(
envelope,
columns=(variable_reactions_ids + [
'objective_lower_bound', 'objective_upper_bound',
'c_yield_lower_bound', 'c_yield_upper_bound',
'mass_yield_lower_bound', 'mass_yield_upper_bound'
]))
if objective is None:
objective = model.objective
nice_objective_id = _nice_id(objective)
objective = objective.id if isinstance(objective,
Reaction) else str(objective)
return PhenotypicPhasePlaneResult(
phase_plane,
variable_reactions_ids,
objective,
nice_variable_ids=nice_variable_ids,
source_reaction=_nice_id(source_reaction),
nice_objective_id=nice_objective_id)
def test_one_variable_sequential_metabolite(self):
ppp = phenotypic_phase_plane(self.model, ['EX_o2_LPAREN_e_RPAREN_'], self.model.metabolites.ac_c,
view=SequentialView())
assert_data_frames_equal(ppp, REFERENCE_PPP_o2_EcoliCore_ac, sort_by=['EX_o2_LPAREN_e_RPAREN_'])
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
from __future__ import absolute_import, print_function
import os
import warnings
from multiprocessing import cpu_count
from multiprocessing.queues import Full, Empty
import pytest
from cameo.parallel import SequentialView
views = [SequentialView()]
try:
from cameo.parallel import MultiprocessingView
views.append(MultiprocessingView())
except ImportError:
MultiprocessingView = None
try:
from cameo.parallel import RedisQueue
except ImportError:
RedisQueue = None
try:
with warnings.catch_warnings():
warnings.simplefilter("ignore")
def phenotypic_phase_plane(model,
variables=[],
objective=None,
points=20,
view=None):
"""Phenotypic phase plane analysis.
Parameters
----------
model: SolverBasedModel
variables: str or reaction or iterable
A reaction ID, reaction, or list of reactions to be varied.
objective: str or reaction or optlang.Objective or Metabolite, optional
An objective, a reaction's flux, or a metabolite's production to be minimized/maximized
(defaults to the current model objective).
points: int or iterable
Number of points to be interspersed between the variable bounds.
A list of same same dimensions as `variables` can be used to specify
variable specific numbers of points.
view: SequentialView or MultiprocessingView or ipython.cluster.DirectView
A parallelization view.
Returns
-------
PhenotypicPhasePlaneResult
The phenotypic phase plane.
"""
if isinstance(variables, str):
variables = [variables]
elif isinstance(variables, cameo.core.reaction.Reaction):
variables = [variables]
if view is None:
view = config.default_view
with TimeMachine() as tm:
if objective is not None:
if isinstance(objective, Metabolite):
objective = model.add_demand(objective, time_machine=tm)
tm(do=partial(setattr, model, 'objective', objective),
undo=partial(setattr, model, 'objective', model.objective))
variable_reactions = model._ids_to_reactions(variables)
variables_min_max = flux_variability_analysis(
model, reactions=variable_reactions, view=SequentialView())
grid = [
numpy.linspace(lower_bound, upper_bound, points, endpoint=True)
for reaction_id, lower_bound, upper_bound in
variables_min_max.data_frame.itertuples()
]
grid_generator = itertools.product(*grid)
original_bounds = dict([(reaction, (reaction.lower_bound,
reaction.upper_bound))
for reaction in variable_reactions])
chunks_of_points = partition(list(grid_generator), len(view))
evaluator = _PhenotypicPhasePlaneChunkEvaluator(
model, variable_reactions)
chunk_results = view.map(evaluator, chunks_of_points)
envelope = reduce(list.__add__, chunk_results)
for reaction, bounds in six.iteritems(original_bounds):
reaction.lower_bound = bounds[0]
reaction.upper_bound = bounds[1]
variable_reactions_ids = [
reaction.id for reaction in variable_reactions
]
phase_plane = pandas.DataFrame(
envelope,
columns=(variable_reactions_ids +
['objective_lower_bound', 'objective_upper_bound']))
if objective is None:
objective = model.objective
if isinstance(objective, Reaction):
objective = objective.id
else:
objective = str(objective)
return PhenotypicPhasePlaneResult(phase_plane, variable_reactions_ids,
objective)
