def bounds_model(sbml_file, directory, doc_fba=None):
""""
Submodel for dynamically calculating the flux bounds.
The dynamically changing flux bounds are the input to the
FBA model.
"""
doc = builder.template_doc_bounds(settings.MODEL_ID)
model = doc.getModel()
bounds_notes = notes.format("""
<h2>BOUNDS submodel</h2>
<p>Submodel for dynamically calculating the flux bounds.
The dynamically changing flux bounds are the input to the
FBA model.</p>
""")
utils.set_model_info(model, notes=bounds_notes, creators=creators, units=units, main_units=main_units)
# dt
compartment_id = "blood"
builder.create_dfba_dt(model, time_unit=UNIT_TIME, create_port=True)
# compartment
builder.create_dfba_compartment(model, compartment_id=compartment_id, unit_volume=UNIT_VOLUME, create_port=True)
# dynamic species
model_fba = doc_fba.getModel()
builder.create_dfba_species(model, model_fba, compartment_id=compartment_id, unit_amount=UNIT_AMOUNT,
create_port=True)
# bounds
builder.create_exchange_bounds(model, model_fba=model_fba, unit_flux=UNIT_FLUX, create_ports=True)
# bounds
fba_prefix = "fba"
model_fba = doc_fba.getModel()
objects = []
ex_rids = utils.find_exchange_reactions(model_fba)
for ex_rid, sid in ex_rids.items():
r = model_fba.getReaction(ex_rid)
# lower & upper bound parameters
r_fbc = r.getPlugin(builder.SBML_FBC_NAME)
lb_id = r_fbc.getLowerFluxBound()
fba_lb_id = fba_prefix + lb_id
lb_value = model_fba.getParameter(lb_id).getValue()
objects.extend([
# default bounds from fba
mc.Parameter(sid=fba_lb_id, value=lb_value, unit=UNIT_FLUX, constant=False),
# uptake bounds (lower bound)
mc.AssignmentRule(sid=lb_id, value="max({}, -{}*{}/dt)".format(fba_lb_id, compartment_id, sid)),
])
mc.create_objects(model, objects)
sbmlio.write_sbml(doc, filepath=pjoin(directory, sbml_file), validate=True)
def bounds_model(sbml_file, directory, doc_fba=None):
""""
Submodel for dynamically calculating the flux bounds.
The dynamically changing flux bounds are the input to the
FBA model.
"""
doc = builder.template_doc_bounds(settings.MODEL_ID)
model = doc.getModel()
bounds_notes = notes.format("""
<h2>BOUNDS submodel</h2>
<p>Submodel for dynamically calculating the flux bounds.
The dynamically changing flux bounds are the input to the
FBA model.</p>
""")
utils.set_model_info(model, notes=bounds_notes, creators=creators, units=units, main_units=main_units)
# dt
compartment_id = "blood"
builder.create_dfba_dt(model, time_unit=UNIT_TIME, create_port=True)
# compartment
builder.create_dfba_compartment(model, compartment_id=compartment_id, unit_volume=UNIT_VOLUME, create_port=True)
# dynamic species
model_fba = doc_fba.getModel()
builder.create_dfba_species(model, model_fba, compartment_id=compartment_id, unit_amount=UNIT_AMOUNT,
create_port=True)
# bounds
builder.create_exchange_bounds(model, model_fba=model_fba, unit_flux=UNIT_FLUX, create_ports=True)
# bounds
fba_prefix = "fba"
model_fba = doc_fba.getModel()
objects = []
ex_rids = utils.find_exchange_reactions(model_fba)
for ex_rid, sid in ex_rids.items():
r = model_fba.getReaction(ex_rid)
# lower & upper bound parameters
r_fbc = r.getPlugin(builder.SBML_FBC_NAME)
lb_id = r_fbc.getLowerFluxBound()
fba_lb_id = fba_prefix + lb_id
lb_value = model_fba.getParameter(lb_id).getValue()
objects.extend([
# default bounds from fba
mc.Parameter(sid=fba_lb_id, value=lb_value, unit=UNIT_FLUX, constant=False),
# uptake bounds (lower bound)
mc.AssignmentRule(sid=lb_id, value="max({}, -{}*{}/dt)".format(fba_lb_id, compartment_id, sid)),
])
mc.create_objects(model, objects)
sbmlio.write_sbml(doc, filepath=pjoin(directory, sbml_file), validate=True)
def bounds_model(sbml_file, directory, doc_fba, annotations=None):
""""
Bounds model.
"""
bounds_notes = notes.format("""
<h2>BOUNDS submodel</h2>
<p>Submodel for dynamically calculating the flux bounds.
The dynamically changing flux bounds are the input to the
FBA model.</p>
""")
doc = builder.template_doc_bounds(settings.MODEL_ID)
model = doc.getModel()
utils.set_model_info(model,
notes=bounds_notes,
creators=creators,
units=units, main_units=main_units)
builder.create_dfba_dt(model, step_size=DT_SIM, time_unit=UNIT_TIME, create_port=True)
# compartment
compartment_id = 'extern'
builder.create_dfba_compartment(model, compartment_id=compartment_id, unit_volume=UNIT_VOLUME,
create_port=True)
# species
model_fba = doc_fba.getModel()
builder.create_dfba_species(model, model_fba, compartment_id=compartment_id, unit_amount=UNIT_AMOUNT,
hasOnlySubstanceUnits=True, create_port=True)
# exchange bounds
builder.create_exchange_bounds(model, model_fba=model_fba, unit_flux=UNIT_FLUX, create_ports=True)
objects = [
# exchange bounds
# FIXME: readout the FBA network bounds
mc.Parameter(sid="lb_default", value=builder.LOWER_BOUND_DEFAULT, unit=UNIT_FLUX, constant=True),
# kinetic bound parameter & calculation
mc.Parameter(sid='ub_R1', value=1.0, unit=UNIT_FLUX, constant=False, sboTerm="SBO:0000625"),
mc.Parameter(sid='k1', value=-0.2, unit="per_s", name="k1", constant=False),
mc.RateRule(sid="ub_R1", value="k1*ub_R1"),
# bound assignment rules
mc.AssignmentRule(sid="lb_EX_A", value='max(lb_default, -A/dt)'),
mc.AssignmentRule(sid="lb_EX_C", value='max(lb_default, -C/dt)'),
]
mc.create_objects(model, objects)
# ports
comp.create_ports(model, portType=comp.PORT_TYPE_PORT,
idRefs=["ub_R1"])
if annotations:
annotation.annotate_sbml_doc(doc, annotations)
sbmlio.write_sbml(doc, filepath=os.path.join(directory, sbml_file), validate=True)
def bounds_model(sbml_file, directory, doc_fba, annotations=None):
""""
Bounds model.
"""
bounds_notes = notes.format("""
<h2>BOUNDS submodel</h2>
<p>Submodel for dynamically calculating the flux bounds.
The dynamically changing flux bounds are the input to the
FBA model.</p>
""")
doc = builder.template_doc_bounds(settings.MODEL_ID)
model = doc.getModel()
utils.set_model_info(model,
notes=bounds_notes,
creators=creators,
units=units, main_units=main_units)
builder.create_dfba_dt(model, step_size=DT_SIM, time_unit=UNIT_TIME, create_port=True)
# compartment
compartment_id = 'extern'
builder.create_dfba_compartment(model, compartment_id=compartment_id, unit_volume=UNIT_VOLUME,
create_port=True)
# species
model_fba = doc_fba.getModel()
builder.create_dfba_species(model, model_fba, compartment_id=compartment_id, unit_amount=UNIT_AMOUNT,
hasOnlySubstanceUnits=True, create_port=True)
# exchange bounds
builder.create_exchange_bounds(model, model_fba=model_fba, unit_flux=UNIT_FLUX, create_ports=True)
objects = [
# exchange bounds
# FIXME: readout the FBA network bounds
mc.Parameter(sid="lb_default", value=builder.LOWER_BOUND_DEFAULT, unit=UNIT_FLUX, constant=True),
# kinetic bound parameter & calculation
mc.Parameter(sid='ub_R1', value=1.0, unit=UNIT_FLUX, constant=False, sboTerm="SBO:0000625"),
mc.Parameter(sid='k1', value=-0.2, unit="per_s", name="k1", constant=False),
mc.RateRule(sid="ub_R1", value="k1*ub_R1"),
# bound assignment rules
mc.AssignmentRule(sid="lb_EX_A", value='max(lb_default, -A/dt)'),
mc.AssignmentRule(sid="lb_EX_C", value='max(lb_default, -C/dt)'),
]
mc.create_objects(model, objects)
# ports
comp.create_ports(model, portType=comp.PORT_TYPE_PORT,
idRefs=["ub_R1"])
if annotations:
annotator.annotate_sbml_doc(doc, annotations)
sbmlio.write_sbml(doc, filepath=os.path.join(directory, sbml_file), validate=True)
def bounds_model(sbml_file, directory, doc_fba, annotations=None):
""""
Bounds model.
"""
bounds_notes = notes.format("""
<h2>BOUNDS submodel</h2>
<p>Submodel for dynamically calculating the flux bounds.
The dynamically changing flux bounds are the input to the
FBA model.</p>
""")
doc = builder.template_doc_bounds(settings.MODEL_ID)
model = doc.getModel()
utils.set_model_info(model,
notes=bounds_notes,
creators=creators,
units=units,
main_units=main_units)
builder.create_dfba_dt(model,
step_size=DT_SIM,
time_unit=UNIT_TIME,
create_port=True)
# compartment
compartment_id = 'cell'
builder.create_dfba_compartment(model,
compartment_id=compartment_id,
unit_volume=UNIT_VOLUME,
create_port=True)
# species
model_fba = doc_fba.getModel()
builder.create_dfba_species(model,
model_fba,
compartment_id=compartment_id,
unit_amount=UNIT_AMOUNT,
hasOnlySubstanceUnits=False,
create_port=True)
# exchange bounds
builder.create_exchange_bounds(model_bounds=model,
model_fba=model_fba,
unit_flux=UNIT_FLUX,
create_ports=True)
builder.create_dynamic_bounds(model_bounds=model,
model_fba=model_fba,
unit_flux=UNIT_FLUX)
# annotations
if annotations:
annotator.annotate_sbml_doc(doc, annotations)
sbmlio.write_sbml(doc,
filepath=os.path.join(directory, sbml_file),
validate=True)
def bounds_model(sbml_file, directory, doc_fba=None):
""""
Submodel for dynamically calculating the flux bounds.
The dynamically changing flux bounds are the input to the
FBA model.
The units of the exchange fluxes must fit to the transported species.
"""
doc = builder.template_doc_bounds("ecoli")
model = doc.getModel()
bounds_notes = notes.format("""
<h2>BOUNDS submodel</h2>
<p>Submodel for dynamically calculating the flux bounds.
The dynamically changing flux bounds are the input to the
FBA model.</p>
""")
utils.set_model_info(model, notes=bounds_notes, creators=creators, units=units, main_units=main_units)
# dt
compartment_id = "bioreactor"
builder.create_dfba_dt(model, time_unit=UNIT_TIME, create_port=True)
# compartment
builder.create_dfba_compartment(model, compartment_id=compartment_id, unit_volume=UNIT_VOLUME, create_port=True)
# dynamic species
model_fba = doc_fba.getModel()
builder.create_dfba_species(model, model_fba, compartment_id=compartment_id, unit_amount=UNIT_AMOUNT, create_port=True,
exclude_sids=['X'])
# FIXME: define biomass separately, also port needed for biomass
mc.create_objects(model, [
mc.Parameter(sid='cf_X', value=1.0, unit="g_per_mmol", name="biomass conversion factor", constant=True),
mc.Species(sid='X', initialAmount=0.001, compartment=compartment_id, name='biomass', substanceUnit='g', hasOnlySubstanceUnits=True,
conversionFactor='cf_X')
])
# exchange & dynamic bounds
if not biomass_weighting:
builder.create_exchange_bounds(model, model_fba=model_fba, unit_flux=UNIT_FLUX, create_ports=True)
builder.create_dynamic_bounds(model, model_fba, unit_flux=UNIT_FLUX)
else:
builder.create_exchange_bounds(model, model_fba=model_fba, unit_flux=UNIT_FLUX_PER_G, create_ports=True)
builder.create_dynamic_bounds(model, model_fba, unit_flux=UNIT_FLUX_PER_G)
sbmlio.write_sbml(doc, filepath=pjoin(directory, sbml_file), validate=True)
def bounds_model(sbml_file, directory, doc_fba, annotations=None):
""""
Bounds model.
"""
bounds_notes = notes.format("""
<h2>BOUNDS submodel</h2>
<p>Submodel for dynamically calculating the flux bounds.
The dynamically changing flux bounds are the input to the
FBA model.</p>
""")
doc = builder.template_doc_bounds(settings.MODEL_ID)
model = doc.getModel()
utils.set_model_info(model,
notes=bounds_notes,
creators=creators,
units=units, main_units=main_units)
builder.create_dfba_dt(model, step_size=DT_SIM, time_unit=UNIT_TIME, create_port=True)
# compartment
compartment_id = 'cell'
builder.create_dfba_compartment(model, compartment_id=compartment_id, unit_volume=UNIT_VOLUME, create_port=True)
# species
model_fba = doc_fba.getModel()
builder.create_dfba_species(model, model_fba, compartment_id=compartment_id, unit_amount=UNIT_AMOUNT,
hasOnlySubstanceUnits=False, create_port=True)
# exchange bounds
builder.create_exchange_bounds(model_bounds=model, model_fba=model_fba, unit_flux=UNIT_FLUX, create_ports=True)
builder.create_dynamic_bounds(model_bounds=model, model_fba=model_fba, unit_flux=UNIT_FLUX)
# annotations
if annotations:
annotation.annotate_sbml_doc(doc, annotations)
sbmlio.write_sbml(doc, filepath=os.path.join(directory, sbml_file), validate=True)
def bounds_model(sbml_file, directory, doc_fba=None, annotations=None):
""""
Submodel for dynamically calculating the flux bounds.
The dynamically changing flux bounds are the input to the
FBA model.
"""
# TODO: the bounds model should be created based on the FBA model (i.e. use the exchange reactions
# to create the bounds info.
bounds_notes = notes.format("""
<h2>BOUNDS submodel</h2>
<p>Submodel for dynamically calculating the flux bounds.
The dynamically changing flux bounds are the input to the
FBA model.</p>
""")
doc = builder.template_doc_bounds(settings.MODEL_ID)
model = doc.getModel()
utils.set_model_info(model, notes=bounds_notes, creators=creators, units=units, main_units=main_units)
# dt
compartment_id = "bioreactor"
builder.create_dfba_dt(model, time_unit=UNIT_TIME, create_port=True)
# compartment
builder.create_dfba_compartment(model, compartment_id=compartment_id, unit_volume=UNIT_VOLUME, create_port=True)
# dynamic species
model_fba = doc_fba.getModel()
builder.create_dfba_species(model, model_fba, compartment_id=compartment_id, unit_amount=UNIT_AMOUNT,
create_port=True)
# bounds
builder.create_exchange_bounds(model, model_fba=model_fba, unit_flux=UNIT_FLUX, create_ports=True)
# bounds
fba_infix = "fba_"
model_fba = doc_fba.getModel()
objects = []
ex_rids = utils.find_exchange_reactions(model_fba)
for ex_rid, sid in ex_rids.items():
r = model_fba.getReaction(ex_rid)
# lower & upper bound parameters
r_fbc = r.getPlugin(builder.SBML_FBC_NAME)
lb_id = r_fbc.getLowerFluxBound()
fba_lb_id = builder.LOWER_BOUND_PREFIX + fba_infix + ex_rid
lb_value = model_fba.getParameter(lb_id).getValue()
objects.extend([
# default bounds from fba
mc.Parameter(sid=fba_lb_id, value=lb_value, unit=UNIT_FLUX, constant=False),
])
mc.create_objects(model, objects)
objects = [
# kinetic lower bounds
mc.Parameter(sid="lb_kin_EX_Glcxt", value=builder.LOWER_BOUND_DEFAULT, unit=UNIT_FLUX, constant=False,
sboTerm="SBO:0000612"),
mc.Parameter(sid="lb_kin_EX_O2", value=builder.LOWER_BOUND_DEFAULT, unit=UNIT_FLUX, constant=False,
sboTerm="SBO:0000612"),
# parameters for kinetic bounds
mc.Parameter(sid='Vmax_EX_O2', value=15, unit=UNIT_FLUX, constant=True),
mc.Parameter(sid='Vmax_EX_Glcxt', value=10, unit=UNIT_FLUX, constant=True),
mc.Parameter(sid='Km_EX_Glcxt', value=0.015, unit=UNIT_CONCENTRATION, name="Km_vGlcxt", constant=True),
# kinetic bounds (unintuitive direction due to the identical concentrations in bioreactor and model)
mc.AssignmentRule(sid="lb_kin_EX_Glcxt", value="-Vmax_EX_Glcxt * Glcxt/(Km_EX_Glcxt + Glcxt)"),
mc.AssignmentRule(sid="lb_kin_EX_O2", value="-Vmax_EX_O2"),
# exchange reaction bounds
# uptake bounds (lower bound)
# TODO: FIXME the X hack
# the bounds for the fba model have to be in mmol/h/gdw
mc.AssignmentRule(sid="lb_EX_Ac", value="max(lb_fba_EX_Ac, -Ac/X/1 l_per_mmol*bioreactor/dt)"),
mc.AssignmentRule(sid="lb_EX_X", value="max(lb_fba_EX_X, -X/X/1 l_per_mmol*bioreactor/dt)"),
mc.AssignmentRule(sid="lb_EX_Glcxt", value="max(lb_kin_EX_Glcxt, -Glcxt/X/1 l_per_mmol*bioreactor/dt)"),
mc.AssignmentRule(sid="lb_EX_O2", value="max(lb_kin_EX_O2, -O2/X/1 l_per_mmol*bioreactor/dt)"),
]
mc.create_objects(model, objects)
if annotations:
annotation.annotate_sbml_doc(doc, annotations)
sbmlio.write_sbml(doc, filepath=pjoin(directory, sbml_file), validate=True)
def bounds_model(sbml_file, directory, doc_fba=None, annotations=None):
""""
Submodel for dynamically calculating the flux bounds.
The dynamically changing flux bounds are the input to the
FBA model.
"""
# TODO: the bounds model should be created based on the FBA model (i.e. use the exchange reactions
# to create the bounds info.
bounds_notes = notes.format("""
<h2>BOUNDS submodel</h2>
<p>Submodel for dynamically calculating the flux bounds.
The dynamically changing flux bounds are the input to the
FBA model.</p>
""")
doc = builder.template_doc_bounds(settings.MODEL_ID)
model = doc.getModel()
utils.set_model_info(model,
notes=bounds_notes,
creators=creators,
units=units,
main_units=main_units)
# dt
compartment_id = "bioreactor"
builder.create_dfba_dt(model, time_unit=UNIT_TIME, create_port=True)
# compartment
builder.create_dfba_compartment(model,
compartment_id=compartment_id,
unit_volume=UNIT_VOLUME,
create_port=True)
# dynamic species
model_fba = doc_fba.getModel()
builder.create_dfba_species(model,
model_fba,
compartment_id=compartment_id,
unit_amount=UNIT_AMOUNT,
create_port=True)
# bounds
builder.create_exchange_bounds(model,
model_fba=model_fba,
unit_flux=UNIT_FLUX,
create_ports=True)
# bounds
fba_infix = "fba_"
model_fba = doc_fba.getModel()
objects = []
ex_rids = utils.find_exchange_reactions(model_fba)
for ex_rid, sid in ex_rids.items():
r = model_fba.getReaction(ex_rid)
# lower & upper bound parameters
r_fbc = r.getPlugin(builder.SBML_FBC_NAME)
lb_id = r_fbc.getLowerFluxBound()
fba_lb_id = builder.LOWER_BOUND_PREFIX + fba_infix + ex_rid
lb_value = model_fba.getParameter(lb_id).getValue()
objects.extend([
# default bounds from fba
Parameter(sid=fba_lb_id,
value=lb_value,
unit=UNIT_FLUX,
constant=False),
])
factory.create_objects(model, objects)
objects = [
# kinetic lower bounds
Parameter(sid="lb_kin_EX_Glcxt",
value=builder.LOWER_BOUND_DEFAULT,
unit=UNIT_FLUX,
constant=False,
sboTerm="SBO:0000612"),
Parameter(sid="lb_kin_EX_O2",
value=builder.LOWER_BOUND_DEFAULT,
unit=UNIT_FLUX,
constant=False,
sboTerm="SBO:0000612"),
# parameters for kinetic bounds
Parameter(sid='Vmax_EX_O2', value=15, unit=UNIT_FLUX, constant=True),
Parameter(sid='Vmax_EX_Glcxt', value=10, unit=UNIT_FLUX,
constant=True),
Parameter(sid='Km_EX_Glcxt',
value=0.015,
unit=UNIT_CONCENTRATION,
name="Km_vGlcxt",
constant=True),
# kinetic bounds (unintuitive direction due to the identical concentrations in bioreactor and model)
AssignmentRule(sid="lb_kin_EX_Glcxt",
value="-Vmax_EX_Glcxt * Glcxt/(Km_EX_Glcxt + Glcxt)"),
AssignmentRule(sid="lb_kin_EX_O2", value="-Vmax_EX_O2"),
# exchange reaction bounds
# uptake bounds (lower bound)
# TODO: FIXME the X hack
# the bounds for the fba model have to be in mmol/h/gdw
AssignmentRule(
sid="lb_EX_Ac",
value="max(lb_fba_EX_Ac, -Ac/X/1 l_per_mmol*bioreactor/dt)"),
AssignmentRule(
sid="lb_EX_X",
value="max(lb_fba_EX_X, -X/X/1 l_per_mmol*bioreactor/dt)"),
AssignmentRule(
sid="lb_EX_Glcxt",
value="max(lb_kin_EX_Glcxt, -Glcxt/X/1 l_per_mmol*bioreactor/dt)"),
AssignmentRule(
sid="lb_EX_O2",
value="max(lb_kin_EX_O2, -O2/X/1 l_per_mmol*bioreactor/dt)"),
]
factory.create_objects(model, objects)
if annotations:
annotator.annotate_sbml_doc(doc, annotations)
sbmlio.write_sbml(doc, filepath=pjoin(directory, sbml_file), validate=True)