def test_scalar_convert_units(self):
scalar_data = UnitScalar(1, units=chr_units.length.m)
conv_data = convert_units(scalar_data, chr_units.length.cm)
self.assertEqual(conv_data, UnitScalar(100, units=chr_units.length.cm))
# convert back to original units and check
conv_data_2 = convert_units(conv_data, scalar_data.units)
self.assertEqual(conv_data_2, scalar_data)
def test_invalid_arguments(self):
scalar_data = UnitScalar(1, units=chr_units.length.m)
# raise error if the units are not consistent
with self.assertRaises(InvalidConversion):
convert_units(scalar_data, chr_units.volume.liter)
# raise error if the data does not have units
with self.assertRaises(ValueError):
convert_units(1, chr_units.volume.liter)
def test_array_convert_units(self):
array_data = UnitArray([1, 2, 3], units=chr_units.length.m)
conv_data = convert_units(array_data, chr_units.length.cm)
assert_allclose(conv_data.tolist(), (100 * array_data).tolist())
self.assertEqual(conv_data.units, chr_units.length.cm)
# convert back to original units and check
conv_data_2 = convert_units(conv_data, array_data.units)
assert_allclose(conv_data_2.tolist(), array_data.tolist())
self.assertEqual(conv_data_2.units, array_data.units)
def test_g_per_liter_resin_to_cv(self):
concentration = UnitScalar(8.03, units="g/L")
vol = UnitScalar(0.0635, units=chr_units.g_per_liter_resin)
# without a concentration, the conversion is impossible:
with self.assertRaises(ValueError):
convert_units(vol, tgt_unit="CV")
new_vol = convert_units(vol,
tgt_unit="CV",
concentration=concentration)
expected = UnitScalar(0.0635 / 8.03, units="CV")
assert_unit_scalar_almost_equal(new_vol, expected)
def volumetric_CV_flow_rate_to_volumetric_flow_rate(vol_cv_flow_rate,
column,
to_unit=None):
""" Convert a volumetric flow rate using the CV unit to a physical unit.
Parameters
----------
vol_cv_flow_rate : UnitScalar
Fow rate in column volume unit CV per unit time.
column : Column
Column object the flow happens in.
to_unit : str or Unit
Unit of the result flow rate.
Returns
-------
float
Flow rate in SI compatible unit.
"""
if to_unit is None:
to_unit = m**3 / second
elif isinstance(to_unit, basestring):
to_unit = unit_parser.parse_unit(to_unit)
si_flow_rate = vol_cv_flow_rate * column.volume
return chr_units.convert_units(si_flow_rate, tgt_unit=to_unit)
def calculate_step_yield(pool_concentration, pool_volume, load_step):
""" Calculates protein yield, in percent of the mass of protein
loaded (at load step).
Parameters
----------
pool_concentration : UnitScalar
Concentration of the pool extracted.
pool_volume : UnitScalar
Volume of the pool.
load_step : MethodStep
Step describing the load of the protein.
"""
# Make sure that both volumes are in the same unit
load_mass = load_step.volume * load_step.solutions[0].product_concentration
pool_mass = pool_concentration * pool_volume
step_yield = pool_mass / load_mass
if step_yield.units != fraction:
msg = "Computation of step_yield: the formula doesn't provide a " \
"fraction (step_yield={!r}). Check the units.".format(step_yield)
logger.error(msg)
return np.nan
step_yield = convert_units(step_yield, tgt_unit=percent)
return step_yield
def test_g_per_liter_resin_to_cv_conc_units(self):
""" g/L_resin -> CV, passing concentration in different unit.
"""
concentration = UnitScalar(8030, units="g/m**3")
vol = UnitScalar(0.0635, units=chr_units.g_per_liter_resin)
expected = UnitScalar(0.0635 / 8.03, units="CV")
new_vol = convert_units(vol,
tgt_unit="CV",
concentration=concentration)
assert_unit_scalar_almost_equal(new_vol, expected)
def _build_volume_strategy_msg(self):
conc = self.mass_bal_analyzer.current_concentration
vol = convert_units(self.mass_bal_analyzer.current_volume,
tgt_unit=g_per_liter_resin, concentration=conc)
target = self.mass_bal_analyzer.compute_loaded_vol(
tgt_units=g_per_liter_resin)
msg = "Clicking 'OK' will automatically adjust the Load step volume " \
"so the load rate changes from {0:.4g} {1} to {2:.4g} {1}."
msg = msg.format(float(vol), vol.units.label, float(target))
self.mass_bal_strategy_msg = msg
def _get_product_component_purities(self):
from kromatography.utils.chromatography_units import convert_units
if self.solution_type == 'Pool':
concentrations = self._product_component_concentrations
else:
concentrations = self.product_component_concentrations
if concentrations is None or self.product_concentration is None:
return
return convert_units(concentrations / self.product_concentration,
tgt_unit="%")
def calculate_pool_concentration(comp_concentrations):
"""Calculates total pool concentration in g/liter by summing individual
component concentrations.
"""
if not isinstance(comp_concentrations, UnitArray):
msg = "The component concentrations are expected to be passed as a " \
"UnitArray."
logger.exception(msg)
raise ValueError(msg)
pool_concentration = UnitScalar(float(np.sum(comp_concentrations)),
units=comp_concentrations.units)
pool_concentration = convert_units(pool_concentration, tgt_unit="g/L")
return pool_concentration
def loaded_mass_from_method(self):
""" Returns loaded product mass in grams, as compute from method data.
"""
vol = self.current_volume
if units_almost_equal(vol, column_volumes):
vol = float(vol) * self.target_experiment.column.volume
elif has_volume_units(vol):
pass
else:
msg = "Unexpected unit for the load step volume: {}"
msg = msg.format(vol.units.label)
logger.exception(msg)
raise NotImplementedError(msg)
mass = vol * self.current_concentration
return convert_units(mass, tgt_unit="gram")
def compute_concentration(self):
""" Compute the load solution concentration that would match the UV
data at constant load step volume.
Returns
-------
UnitScalar
Load solution concentration, in g/L, that would be needed to match
the UV data.
"""
target_mass = self.mass_from_uv
vol = self.current_volume
if units_almost_equal(vol, column_volumes):
vol = float(vol) * self.target_experiment.column.volume
concentration = target_mass / vol
return convert_units(concentration, tgt_unit="g/L")
def loaded_mass_from_uv(self):
""" Returns loaded product mass in grams, as compute from UV data.
"""
if not self.continuous_data:
return
data = self.continuous_data
product = self.target_experiment.product
ext_coeff = product.product_components[0].extinction_coefficient
method_step_times = self.target_experiment.method_step_boundary_times
t_stop = UnitScalar(method_step_times[-1],
units=method_step_times.units)
mass = compute_mass_from_abs_data(data,
ext_coeff=ext_coeff,
experim=self.target_experiment,
t_start=self.time_of_origin,
t_stop=t_stop)
return convert_units(mass, tgt_unit="gram")
def build_cadet_input(simulation):
""" Builds a valid CADETModel and CADETInput from the given Simulation.
Note: sections and steps mean the same thing in the CADET and the
experimental language respectively.
Parameters
----------
simulation : Simulation
Simulation for which to build the CADET input file.
Returns
-------
CADETInput
Valid CADET input object that can be serialized to HDF5 and run by
CADET.
"""
# FIXME: modularize this function!
# Collect simulation components -------------------------------------------
column = simulation.column
method = simulation.method
simulated_steps = method.method_steps
binding_model = simulation.binding_model
transport_model = simulation.transport_model
binding_type = binding_model.model_type
lig_density = column.resin.ligand_density
col_porosity = transport_model.column_porosity
bead_porosity = transport_model.bead_porosity
# Input validation
if column.resin.resin_type not in ['CEX', 'AEX']:
msg = 'The simulation is only supported for CEX and AEX resins.'
logger.exception(msg)
raise NotImplementedError(msg)
num_sections = len(simulated_steps)
section_times = simulation.section_times
# Build CadetInput instance -----------------------------------------------
velocities = [step.flow_rate for step in simulated_steps]
velocities = convert_units(unitted_list_to_array(velocities),
SI.meter / SI.second)
num_components = len(simulation.product.product_component_names)
sma_binding_type = binding_type in [
STERIC_BINDING_MODEL, PH_STERIC_BINDING_MODEL
]
if sma_binding_type:
# +1 for the cation component (salt) if using the SMA binding model:
num_components += 1
# configure CADETModel
model = CADETModel(num_components, num_sections)
# interstitial velocity for each step
model.velocity[:] = velocities / transport_model.column_porosity
# Initialize boundary conditions ------------------------------------------
inlet = model.inlet
inlet.section_times[:] = section_times
# Initial condition for component concentration (bulk mobile and bead
# mobile phases):
# FIXME: this assumes that first step isn't
if sma_binding_type:
model.init_c[0] = method.initial_buffer.cation_concentration[()]
model.init_cp[0] = model.init_c[0]
# This in theory should be equal to sma_lambda: if it is not, CADET
# will enforce it.
model.init_q[0] = float(lig_density / (1 - col_porosity) /
(1 - bead_porosity))
# Component concentration evolution parameters ----------------------------
for ii, section in enumerate(inlet.section):
step = simulated_steps[ii]
# Computing concentrations for the step. By default,
# concentration = const_coeff + lin_coeff t + quad_coeff t**2
if step.step_type == LOAD_STEP_TYPE:
# This is a constant
const_coeff = section.const_coeff
sol = step.solutions[0]
scalars = [
comp.molecular_weight
for comp in sol.product.product_components
]
molecular_weights = unitted_list_to_array(scalars)
prod_comp_conc = (sol.product_component_concentrations /
molecular_weights)
if sma_binding_type:
const_coeff[0] = sol.cation_concentration
prod_comp_idx = slice(1, None)
else:
prod_comp_idx = slice(None, None)
const_coeff[prod_comp_idx] = prod_comp_conc[:]
elif step.step_type == GRADIENT_ELUT_STEP_TYPE and sma_binding_type:
# This step has two solutions and implements sol -> sol2, so
# cation concentration will see a gradient:
sol_1, sol_2 = step.solutions
const_coeff = section.const_coeff
const_coeff[0] = sol_1.cation_concentration
lin_coeff = section.lin_coeff
conc_change = (sol_2.cation_concentration -
sol_1.cation_concentration)
section_duration = np.diff(section_times[ii:][:2])
lin_coeff[0] = conc_change / section_duration
elif sma_binding_type:
# There are no products at the inlet, so just buffer concentrations
const_coeff = section.const_coeff
const_coeff[0] = step.solutions[0].cation_concentration
# Configure column/resin properties and set to SI units to make CADET-ready
model.col_length = float(convert_units(column.bed_height_actual, SI.meter))
bead_radius = column.resin.average_bead_diameter / 2.
model.par_radius = float(convert_units(bead_radius, SI.meter))
# No unit conversion is needed here as the transport model is assumed to be
# in the right units
model.col_porosity = transport_model.column_porosity
model.col_dispersion = transport_model.axial_dispersion
model.par_porosity = transport_model.bead_porosity
# Vector quantities: remove the cation component for langmuir models:
if sma_binding_type:
transport_idx = slice(None, None)
else:
transport_idx = slice(1, None)
model.film_diffusion = transport_model.film_mass_transfer[transport_idx]
model.par_diffusion = transport_model.pore_diffusion[transport_idx]
model.par_surfdiffusion = transport_model.surface_diffusion[transport_idx]
# Attached binding model to CADETModel
model.adsorption_type = ALL_CADET_TYPES[binding_type]
model.adsorption = binding_model
profile_models = [PH_STERIC_BINDING_MODEL, PH_LANGMUIR_BINDING_MODEL]
if binding_type in profile_models:
model.external = CADETPhExternalProfile.from_simulation(simulation)
# finally, create the CADETInput model and return.
cadet_input = CADETInput(
chromatography_type=transport_model.model_type,
model=model,
discretization=simulation.discretization,
solver=simulation.solver,
)
return cadet_input
def calculate_exp_component_concentrations(exp, fraction_data, flow_rate,
pool_volume, start_collect,
stop_collect):
""" Calculate the concentration of each component in the pool in g/L from
experimentally measured fraction data.
The mass of a component in the pool is its fraction at various times, times
the product concentration integrated over duration of the pooling process.
The pool component concentration is the
"""
from kromatography.utils.units_utils import is_volumetric_flow_rate, \
linear_flow_rate_to_volumetric
from kromatography.utils.chromatography_units import column_volumes, \
convert_units
from kromatography.utils.units_utils import unitted_list_to_array
if is_volumetric_flow_rate(flow_rate):
pooling_flow_rate = flow_rate
else:
d = exp.column.column_type.diameter
pooling_flow_rate = linear_flow_rate_to_volumetric(
flow_rate, diam=d, to_unit="liter/minute"
)
comp_concentrations = []
for i, comp in enumerate(exp.product.product_components):
# Collect component attributes:
comp_name = comp.name
comp_fraction_data = fraction_data[comp_name]
avail_x = comp_fraction_data.x_data
start_collect_idx = searchsorted(avail_x, start_collect)
stop_collect_idx = searchsorted(avail_x, stop_collect)
collect_idx = range(start_collect_idx, stop_collect_idx)
ext_coeff = comp.extinction_coefficient.tolist()
fraction_comp_conc = comp_fraction_data.y_data[collect_idx] / ext_coeff
fraction_comp_conc = UnitArray(fraction_comp_conc, units='g/L')
# Integration of these concentrations over time to get the total mass
# of the component:
if stop_collect_idx+1 > len(comp_fraction_data.x_data):
msg = "Computing the total mass of component {} cannot complete " \
"because there are no fractions specified after the " \
"pooling step. Please add at least 1 fraction to your " \
"fractions for experiment {}."
msg = msg.format(comp.name, exp.name)
logger.exception(msg)
raise ValueError(msg)
collect_idx_times = range(start_collect_idx, stop_collect_idx+1)
times = comp_fraction_data.x_data[collect_idx_times]
time_units = comp_fraction_data.x_metadata["units"]
delta_times = UnitArray(list(diff(times)), units=time_units)
frac_comp_masses = fraction_comp_conc * delta_times * pooling_flow_rate
frac_mass = float(frac_comp_masses.sum())
comp_mass = UnitScalar(frac_mass, units=frac_comp_masses.units)
if pool_volume.units == column_volumes:
pool_volume = float(pool_volume) * exp.column.volume
comp_conc = comp_mass / pool_volume
comp_concentrations.append(convert_units(comp_conc, 'g/L'))
# Read off the units from the fraction tab in the Excel spreadsheet!
product_component_concentrations = \
unitted_list_to_array(comp_concentrations)
return product_component_concentrations
def compute_mass_from_abs_data(absorb_data, ext_coeff, experim, t_start=None,
t_stop=None, t_start_idx=None, t_stop_idx=None):
""" Compute total mass of a product component between start and stop times.
The total mass is computed by integrating the specified chromatogram,
between t_start and t_stop and using the specified extinction coefficient
and flow rate at each time.
Parameters
----------
absorb_data : XYData
Data (fraction or continuous) to integrate to compute the contained
mass.
ext_coeff : UnitScalar
Extinction coefficient to use to convert the absorbance to a product
concentration.
experim : Experiment
Experiment from which to extract the method (and therefore flow rate)
information and the system's path length.
t_start : UnitScalar
Time at which to start integrating, in minutes. Leave as None to use
the t_start_idx to specify the time range to integrate.
t_stop : UnitScalar
Time at which to stop integrating, in minutes. Leave as None to use
the t_stop_idx to specify the time range to integrate.
t_start_idx : Int or None
Index in the x_data to start integrating at (inclusive).
t_stop_idx : Int or None
Index in the x_data to stop integrating at (exclusive). Leave as None
to go all the way to the end.
Returns
-------
UnitScalar
Product mass, in grams, estimated to elute between t_start and t_stop.
"""
all_x_data = absorb_data.x_data
all_y_data = absorb_data.y_data
# Convert time inputs into minutes:
data_time_unit = unit_parser.parse_unit(absorb_data.x_metadata["units"])
all_x_data = convert(all_x_data, from_unit=data_time_unit, to_unit=minute)
if t_start is not None and t_stop is not None:
t_start = convert_units(t_start, tgt_unit=minute)
t_stop = convert_units(t_stop, tgt_unit=minute)
t_start_idx = searchsorted(all_x_data, t_start)
t_stop_idx = searchsorted(all_x_data, t_stop)
if t_start_idx == t_stop_idx:
msg = "Unable to compute the integral of the provided because" \
"t_start too close to t_stop."
logger.warning(msg)
return UnitScalar(0., units="gram")
collect_idx = slice(t_start_idx, t_stop_idx)
times = all_x_data[collect_idx]
absorbances = all_y_data[collect_idx]
#: Extract the flow rate from the experiment method:
flow_rates = build_flow_rate_array(times, experim, to_unit="liter/minute")
missing_flow_rates = where(isnan(flow_rates))[0]
if len(missing_flow_rates) > 0:
msg = "The time range requested to integrate results goes beyond the "\
"known method steps, and will need to be cropped by {} values." \
" Cropped values are {}.".format(len(missing_flow_rates),
missing_flow_rates)
logger.warning(msg)
t_stop_idx = missing_flow_rates[0]
collect_idx = slice(t_start_idx, t_stop_idx)
times = all_x_data[collect_idx]
absorbances = all_y_data[collect_idx]
flow_rates = flow_rates[collect_idx]
# Turn absorbances into AU/cm
path_length = convert_units(experim.system.abs_path_length, "cm")[()]
data_absorb_unit = unit_parser.parse_unit(absorb_data.y_metadata["units"])
absorbances_au = convert(absorbances, from_unit=data_absorb_unit,
to_unit=absorption_unit)
# Compute masses in grams
masses = (absorbances_au*array(flow_rates)) / (path_length*ext_coeff[()])
total_mass = trapz(masses, times)
return UnitScalar(total_mass, units="gram")
def test_milli_au_to_au(self):
x = UnitArray([1000, 2000, 3000],
units=chr_units.milli_absorption_unit)
conv_data = convert_units(x, chr_units.absorption_unit)
expected = UnitArray([1, 2, 3], units=chr_units.absorption_unit)
assert_unit_array_almost_equal(conv_data, expected)
