#################################################################################
# The Institute for the Design of Advanced Energy Systems Integrated Platform
# Framework (IDAES IP) was produced under the DOE Institute for the
# Design of Advanced Energy Systems (IDAES).
#
# Copyright (c) 2018-2023 by the software owners: The Regents of the
# University of California, through Lawrence Berkeley National Laboratory,
# National Technology & Engineering Solutions of Sandia, LLC, Carnegie Mellon
# University, West Virginia University Research Corporation, et al.
# All rights reserved. Please see the files COPYRIGHT.md and LICENSE.md
# for full copyright and license information.
#################################################################################
"""
This module contains classes for reaction blocks and reaction parameter blocks.
"""
# TODO: Missing docstrings
# pylint: disable=missing-function-docstring
# Import Pyomo libraries
from pyomo.common.config import ConfigBlock, ConfigValue, Bool
from pyomo.environ import Var, Constraint, Expression
# Import IDAES cores
from idaes.core.base.process_block import ProcessBlock
from idaes.core import ProcessBlockData, MaterialFlowBasis
from idaes.core.base import property_meta
from idaes.core.util.exceptions import (
PropertyPackageError,
)
from idaes.core.util.config import (
is_physical_parameter_block,
is_reaction_parameter_block,
is_state_block,
)
from idaes.core.util.misc import add_object_reference
from idaes.core.base.util import build_on_demand
from idaes.core.initialization import (
BlockTriangularizationInitializer,
)
from idaes.core.util import scaling as iscale
import idaes.logger as idaeslog
_log = idaeslog.getLogger(__name__)
# Some more information about this module
__author__ = "Andrew Lee, John Eslick"
__all__ = [
"ReactionBlock", # pylint: disable=undefined-all-variable
"ReactionParameterBlock", # pylint: disable=undefined-all-variable
]
class _lock_attribute_creation_context(object):
"""Context manager to lock creation of new attributes on a state block"""
def __init__(self, block):
self.block = block
def __enter__(self):
self.block._lock_attribute_creation = True
def __exit__(self, exc_type, exc_value, traceback):
self.block._lock_attribute_creation = False
[docs]class ReactionParameterBlock(ProcessBlockData, property_meta.HasPropertyClassMetadata):
"""
This is the base class for reaction parameter blocks. These are blocks
that contain a set of parameters associated with a specific reaction
package, and are linked to by all instances of that reaction package.
"""
# Create Class ConfigBlock
CONFIG = ProcessBlockData.CONFIG()
CONFIG.declare(
"property_package",
ConfigValue(
description="Reference to associated PropertyPackageParameter object",
domain=is_physical_parameter_block,
),
)
CONFIG.declare(
"default_arguments",
ConfigBlock(
description="Default arguments to use with Property Package", implicit=True
),
)
[docs] def build(self):
"""
General build method for ReactionParameterBlocks. Inheriting models
should call super().build.
Args:
None
Returns:
None
"""
super(ReactionParameterBlock, self).build()
if not hasattr(self, "_reaction_block_class"):
self._reaction_block_class = None
# TODO: Need way to tie reaction package to a specific property package
self._validate_property_parameter_units()
self._validate_property_parameter_properties()
@property
def reaction_block_class(self):
if self._reaction_block_class is not None:
return self._reaction_block_class
else:
raise AttributeError(
"{} has not assigned a ReactionBlock class to be associated "
"with this reaction package. Please contact the developer of "
"the reaction package.".format(self.name)
)
[docs] def build_reaction_block(self, *args, **kwargs):
"""
Methods to construct a ReactionBlock associated with this
ReactionParameterBlock. This will automatically set the parameters
construction argument for the ReactionBlock.
Returns:
ReactionBlock
"""
default = kwargs.pop("default", {})
initialize = kwargs.pop("initialize", {})
if initialize == {}:
default["parameters"] = self
else:
for i in initialize.keys():
initialize[i]["parameters"] = self
return self.reaction_block_class( # pylint: disable=not-callable
*args, **kwargs, **default, initialize=initialize
)
def _validate_property_parameter_units(self):
"""
Checks that the property parameter block associated with the
reaction block uses the same set of default units.
"""
r_units = self.get_metadata().default_units
prop_units = self.config.property_package.get_metadata().default_units
if not r_units.unitset_is_consistent(prop_units):
raise PropertyPackageError(
"{} the property package associated with this "
"reaction package does not use the same set of "
"units of measurement. Please choose a "
"property package which uses the same units.".format(self.name)
)
def _validate_property_parameter_properties(self):
"""
Checks that the property parameter block associated with the
reaction block supports the necessary properties with correct units.
"""
unsupported = self.get_metadata().properties.check_required_properties(
self.config.property_package.get_metadata().properties
)
if len(unsupported) > 0:
raise PropertyPackageError(
f"{self.name} the property package associated with this "
"reaction package does not support the following necessary "
"properties, {unsupported}. Please choose a property package "
"which supports all required properties."
)
[docs]class ReactionBlockBase(ProcessBlock):
"""
This is the base class for reaction block objects. These are used when
constructing the SimpleBlock or IndexedBlock which will contain the
PropertyData objects, and contains methods that can be applied to
multiple ReactionBlockData objects simultaneously.
"""
# Set default initializer
default_initializer = BlockTriangularizationInitializer
[docs] def initialize(self, *args):
"""
This is a default initialization routine for ReactionBlocks to ensure
that a routine is present. All ReactionBlockData classes should
overload this method with one suited to the particular reaction package
Args:
None
Returns:
None
"""
raise NotImplementedError(
"{} reaction package has not implemented the"
" initialize method. Please contact "
"the reaction package developer".format(self.name)
)
def report(self, index=(0), true_state=False, dof=False, ostream=None, prefix=""):
raise NotImplementedError(
"""The current Reaction Package has not implemented a report
method. Please contact the package developer about this."""
)
[docs]class ReactionBlockDataBase(ProcessBlockData):
"""
This is the base class for reaction block data objects. These are
blocks that contain the Pyomo components associated with calculating a
set of reacion properties for a given material.
"""
# Create Class ConfigBlock
CONFIG = ProcessBlockData.CONFIG()
CONFIG.declare(
"parameters",
ConfigValue(
domain=is_reaction_parameter_block,
description="""A reference to an instance of the Reaction Parameter
Block associated with this property package.""",
),
)
CONFIG.declare(
"state_block",
ConfigValue(
domain=is_state_block,
description="""A reference to an instance of a StateBlock with
which this reaction block should be associated.""",
),
)
CONFIG.declare(
"has_equilibrium",
ConfigValue(
default=True,
domain=Bool,
description="Equilibrium constraint flag",
doc="""Flag indicating whether equilibrium constraints
should be constructed in this reaction block,
**default** - True.
**Valid values:** {
**True** - ReactionBlock should enforce equilibrium constraints,
**False** - ReactionBlock should not enforce equilibrium constraints.}""",
),
)
def __init__(self, *args, **kwargs):
self._lock_attribute_creation = False
super().__init__(*args, **kwargs)
@property
def component_list(self):
return self.state_ref.component_list
@property
def phase_list(self):
return self.state_ref.phase_list
@property
def phase_component_set(self):
return self.state_ref.phase_component_set
[docs] def lock_attribute_creation_context(self):
"""Returns a context manager that does not allow attributes to be created
while in the context and allows attributes to be created normally outside
the context.
"""
return _lock_attribute_creation_context(self)
[docs] def is_property_constructed(self, attr):
"""Returns True if the attribute ``attr`` already exists, or false if it
would be added in ``__getattr__``, or does not exist.
Args:
attr (str): Attribute name to check
Return:
True if the attribute is already constructed, False otherwise
"""
with self.lock_attribute_creation_context():
return hasattr(self, attr)
[docs] def build(self):
"""
General build method for PropertyBlockDatas. Inheriting models should
call super().build.
Args:
None
Returns:
None
"""
super(ReactionBlockDataBase, self).build()
add_object_reference(self, "_params", self.config.parameters)
self._validate_state_block()
@property
def params(self):
return self._params
def _validate_state_block(self):
"""
Method to validate that the associated state block matches with the
PropertyParameterBlock associated with the ReactionParameterBlock.
"""
# Add a reference to the corresponding state block data for later use
add_object_reference(self, "state_ref", self.config.state_block[self.index()])
# Validate that property package of state matches that of reaction pack
if (
self.config.parameters.config.property_package
!= self.state_ref.config.parameters
):
raise PropertyPackageError(
"{} the StateBlock associated with this "
"ReactionBlock does not match with the "
"PropertyParameterBlock associated with the "
"ReactionParameterBlock. The modelling framework "
"does not support mixed associations of property "
"and reaction packages.".format(self.name)
)
[docs] def get_reaction_rate_basis(self):
"""
Method which returns an Enum indicating the basis of the reaction rate
term.
"""
return MaterialFlowBasis.other
def __getattr__(self, attr):
"""
This method is used to avoid generating unnecessary property
calculations in reaction blocks. __getattr__ is called whenever a
property is called for, and if a property does not exist, it looks for
a method to create the required property, and any associated
components.
Create a property calculation if needed. Return an attribute error if
attr == 'domain' or starts with a _ . The error for _ prevents a
recursion error if trying to get a function to create a property and
that function doesn't exist. Pyomo also occasionally looks for things
that start with _ and may not exist. Pyomo also looks for the domain
attribute, and it may not exist.
This works by creating a property calculation by calling the "_"+attr
function.
A list of __getattr__ calls is maintained in self.__getattrcalls to
check for recursive loops which maybe useful for debugging. This list
is cleared after __getattr__ completes successfully.
Args:
attr: an attribute to create and return. Should be a property
component.
"""
try:
# try the Pyomo Block's __getattr__ method first which will return
# decorators for creating components on the block (e.g. Expression,
# Constraint, ...).
return super().__getattr__(attr)
except AttributeError:
return build_on_demand(self, attr)
def calculate_scaling_factors(self):
super().calculate_scaling_factors()
# Get scaling factor defaults, if no scaling factor set
for v in self.component_data_objects(
(Constraint, Var, Expression), descend_into=False
):
if iscale.get_scaling_factor(v) is None: # don't replace if set
name = v.getname().split("[")[0]
index = v.index()
sf = self.config.parameters.get_default_scaling(name, index)
if sf is not None:
iscale.set_scaling_factor(v, sf)
