mxlpy 0.8.0__py3-none-any.whl

mxlpy/sbml/_export.py

@@ -0,0 +1,644 @@
+from __future__ import annotations
+
+import ast
+import re
+from datetime import UTC, datetime
+from typing import TYPE_CHECKING, Any, cast
+
+import libsbml
+import numpy as np
+
+from mxlpy.meta.source_tools import get_fn_ast
+from mxlpy.sbml._data import AtomicUnit, Compartment
+from mxlpy.types import Derived
+
+if TYPE_CHECKING:
+    from collections.abc import Callable
+    from pathlib import Path
+
+    from mxlpy.model import Model
+
+
+__all__ = [
+    "BINARY",
+    "DocstringRemover",
+    "IdentifierReplacer",
+    "NARY",
+    "RE_LAMBDA_ALGEBRAIC_MODULE_FUNC",
+    "RE_LAMBDA_FUNC",
+    "RE_LAMBDA_RATE_FUNC",
+    "RE_TO_SBML",
+    "SBML_DOT",
+    "UNARY",
+    "write",
+]
+
+RE_LAMBDA_FUNC = re.compile(r".*(lambda)(.+?):(.*?)")
+RE_LAMBDA_RATE_FUNC = re.compile(r".*(lambda)(.+?):(.*?),")
+RE_LAMBDA_ALGEBRAIC_MODULE_FUNC = re.compile(r".*(lambda)(.+?):(.*[\(\[].+[\)\]]),")
+RE_TO_SBML = re.compile(r"([^0-9_a-zA-Z])")
+
+SBML_DOT = "__SBML_DOT__"
+
+
+UNARY = {
+    "sqrt": libsbml.AST_FUNCTION_ROOT,
+    "remainder": libsbml.AST_FUNCTION_REM,
+    "abs": libsbml.AST_FUNCTION_ABS,
+    "ceil": libsbml.AST_FUNCTION_CEILING,
+    "sin": libsbml.AST_FUNCTION_SIN,
+    "cos": libsbml.AST_FUNCTION_COS,
+    "tan": libsbml.AST_FUNCTION_TAN,
+    "arcsin": libsbml.AST_FUNCTION_ARCSIN,
+    "arccos": libsbml.AST_FUNCTION_ARCCOS,
+    "arctan": libsbml.AST_FUNCTION_ARCTAN,
+    "sinh": libsbml.AST_FUNCTION_SINH,
+    "cosh": libsbml.AST_FUNCTION_COSH,
+    "tanh": libsbml.AST_FUNCTION_TANH,
+    "arcsinh": libsbml.AST_FUNCTION_ARCSINH,
+    "arccosh": libsbml.AST_FUNCTION_ARCCOSH,
+    "arctanh": libsbml.AST_FUNCTION_ARCTANH,
+    "log": libsbml.AST_FUNCTION_LN,
+    "log10": libsbml.AST_FUNCTION_LOG,
+}
+
+BINARY = {
+    "power": libsbml.AST_POWER,
+}
+
+NARY = {
+    "max": libsbml.AST_FUNCTION_MAX,
+    "min": libsbml.AST_FUNCTION_MIN,
+}
+
+
+class IdentifierReplacer(ast.NodeTransformer):
+    def __init__(self, mapping: dict[str, str]) -> None:
+        self.mapping = mapping
+
+    def visit_Name(self, node: ast.Name) -> ast.Name:  # noqa: N802
+        return ast.Name(
+            id=self.mapping.get(node.id, node.id),
+            ctx=node.ctx,
+        )
+
+
+class DocstringRemover(ast.NodeTransformer):
+    def visit_Expr(self, node: ast.Expr) -> ast.Expr | None:  # noqa: N802
+        if isinstance(const := node.value, ast.Constant) and isinstance(
+            const.value, str
+        ):
+            return None
+        return node
+
+
+def _convert_unaryop(node: ast.UnaryOp) -> libsbml.ASTNode:
+    operand = _convert_node(node.operand)
+
+    match node.op:
+        case ast.USub():
+            op = libsbml.AST_MINUS
+        case ast.Not():
+            op = libsbml.AST_LOGICAL_NOT
+        case _:
+            raise NotImplementedError(type(node.op))
+
+    sbml_node = libsbml.ASTNode(op)
+    sbml_node.addChild(operand)
+    return sbml_node
+
+
+def _convert_binop(node: ast.BinOp) -> libsbml.ASTNode:
+    left = _convert_node(node.left)
+    right = _convert_node(node.right)
+
+    match node.op:
+        case ast.Mult():
+            op = libsbml.AST_TIMES
+        case ast.Add():
+            op = libsbml.AST_PLUS
+        case ast.Sub():
+            op = libsbml.AST_MINUS
+        case ast.Div():
+            op = libsbml.AST_DIVIDE
+        case ast.Pow():
+            op = libsbml.AST_POWER
+        case ast.FloorDiv():
+            op = libsbml.AST_FUNCTION_QUOTIENT
+        case _:
+            raise NotImplementedError(type(node.op))
+
+    sbml_node = libsbml.ASTNode(op)
+    sbml_node.addChild(left)
+    sbml_node.addChild(right)
+    return sbml_node
+
+
+def _convert_attribute(node: ast.Attribute) -> libsbml.ASTNode:
+    parent = cast(ast.Name, node.value).id
+    attr = node.attr
+
+    if parent in ("math", "np", "numpy"):
+        if attr == "e":
+            return libsbml.ASTNode(libsbml.AST_CONSTANT_E)
+        if attr == "pi":
+            return libsbml.ASTNode(libsbml.AST_CONSTANT_PI)
+        if attr == "inf":
+            sbml_node = libsbml.ASTNode(libsbml.AST_REAL)
+            sbml_node.setValue(np.inf)
+            return sbml_node
+        if attr == "nan":
+            sbml_node = libsbml.ASTNode(libsbml.AST_REAL)
+            sbml_node.setValue(np.nan)
+            return sbml_node
+
+    msg = f"{parent}.{attr}"
+    raise NotImplementedError(msg)
+
+
+def _convert_constant(node: ast.Constant) -> libsbml.ASTNode:
+    value = node.value
+    if isinstance(value, bool):
+        if value:
+            return libsbml.ASTNode(libsbml.AST_CONSTANT_TRUE)
+        return libsbml.ASTNode(libsbml.AST_CONSTANT_FALSE)
+
+    sbml_node = libsbml.ASTNode(libsbml.AST_REAL)
+    sbml_node.setValue(value)
+    return sbml_node
+
+
+def _convert_ifexp(node: ast.IfExp) -> libsbml.ASTNode:
+    condition = _convert_node(node.test)
+    true = _convert_node(node.body)
+    false = _convert_node(node.orelse)
+
+    sbml_node = libsbml.ASTNode(libsbml.AST_FUNCTION_PIECEWISE)
+    sbml_node.addChild(condition)
+    sbml_node.addChild(true)
+    sbml_node.addChild(false)
+    return sbml_node
+
+
+def _convert_direct_call(node: ast.Call) -> libsbml.ASTNode:
+    func = cast(ast.Name, node.func).id
+
+    if (typ := UNARY.get(func)) is not None:
+        sbml_node = libsbml.ASTNode(typ)
+        sbml_node.addChild(_convert_node(node.args[0]))
+        return sbml_node
+    if (typ := BINARY.get(func)) is not None:
+        sbml_node = libsbml.ASTNode(typ)
+        sbml_node.addChild(_convert_node(node.args[0]))
+        sbml_node.addChild(_convert_node(node.args[1]))
+        return sbml_node
+    if (typ := NARY.get(func)) is not None:
+        sbml_node = libsbml.ASTNode(typ)
+        for arg in node.args:
+            sbml_node.addChild(_convert_node(arg))
+        return sbml_node
+
+    # General function call
+    sbml_node = libsbml.ASTNode(libsbml.AST_FUNCTION)
+    for arg in node.args:
+        sbml_node.addChild(_convert_node(arg))
+    return sbml_node
+
+
+def _convert_library_call(node: ast.Call) -> libsbml.ASTNode:
+    func = cast(ast.Attribute, node.func)
+    parent = cast(ast.Name, func.value).id
+    attr = func.attr
+
+    if parent in ("math", "np", "numpy"):
+        if (typ := UNARY.get(attr)) is not None:
+            sbml_node = libsbml.ASTNode(typ)
+            sbml_node.addChild(_convert_node(node.args[0]))
+            return sbml_node
+        if (typ := BINARY.get(attr)) is not None:
+            sbml_node = libsbml.ASTNode(typ)
+            sbml_node.addChild(_convert_node(node.args[0]))
+            sbml_node.addChild(_convert_node(node.args[1]))
+            return sbml_node
+        if (typ := NARY.get(attr)) is not None:
+            sbml_node = libsbml.ASTNode(typ)
+            for arg in node.args:
+                sbml_node.addChild(_convert_node(arg))
+            return sbml_node
+
+    # General library call
+    sbml_node = libsbml.ASTNode(libsbml.AST_FUNCTION)
+    for arg in node.args:
+        sbml_node.addChild(_convert_node(arg))
+    return sbml_node
+
+
+def _convert_call(node: ast.Call) -> libsbml.ASTNode:
+    func = node.func
+    if isinstance(func, ast.Name):
+        return _convert_direct_call(node)
+    if isinstance(func, ast.Attribute):
+        return _convert_library_call(node)
+
+    msg = f"Unknown call type: {type(func)}"
+    raise NotImplementedError(msg)
+
+
+def _convert_compare(node: ast.Compare) -> libsbml.ASTNode:
+    # FIXME: handle cases such as x < y < z
+
+    left = _convert_node(node.left)
+    right = _convert_node(node.comparators[0])
+
+    match node.ops[0]:
+        case ast.Eq():
+            op = libsbml.AST_RELATIONAL_EQ
+        case ast.NotEq():
+            op = libsbml.AST_RELATIONAL_NEQ
+        case ast.Lt():
+            op = libsbml.AST_RELATIONAL_LT
+        case ast.LtE():
+            op = libsbml.AST_RELATIONAL_LEQ
+        case ast.Gt():
+            op = libsbml.AST_RELATIONAL_GT
+        case ast.GtE():
+            op = libsbml.AST_RELATIONAL_GEQ
+        case _:
+            raise NotImplementedError(type(node.ops[0]))
+
+    sbml_node = libsbml.ASTNode(op)
+    sbml_node.addChild(left)
+    sbml_node.addChild(right)
+    return sbml_node
+
+
+def _convert_node(node: ast.stmt | ast.expr) -> libsbml.ASTNode:
+    match node:
+        case ast.Return(value):
+            if value is None:
+                msg = "Model function cannot return `None`"
+                raise ValueError(msg)
+            return _convert_node(value)
+        case ast.UnaryOp():
+            return _convert_unaryop(node)
+        case ast.BinOp():
+            return _convert_binop(node)
+        case ast.Name(id):
+            sbml_node = libsbml.ASTNode(libsbml.AST_NAME)
+            sbml_node.setName(id)
+            return sbml_node
+        case ast.Constant():
+            return _convert_constant(node)
+        case ast.Attribute():
+            return _convert_attribute(node)
+        case ast.IfExp():
+            return _convert_ifexp(node)
+        case ast.Call():
+            return _convert_call(node)
+        case ast.Compare():
+            return _convert_compare(node)
+        case _:
+            raise NotImplementedError(type(node))
+
+
+def _handle_body(stmts: list[ast.stmt]) -> libsbml.ASTNode:
+    code = libsbml.ASTNode()
+    for stmt in stmts:
+        code = _convert_node(stmt)
+    return code
+
+
+def _tree_to_sbml(
+    tree: ast.FunctionDef, args: list[str] | None = None
+) -> libsbml.ASTNode:
+    DocstringRemover().visit(tree)
+    if args is not None:
+        fn_args = [i.arg for i in tree.args.args]
+        argmap = dict(zip(fn_args, args, strict=True))
+        IdentifierReplacer(argmap).visit(tree)
+    return _handle_body(tree.body)
+
+
+def _sbmlify_fn(fn: Callable, user_args: list[str]) -> libsbml.ASTNode:
+    return _tree_to_sbml(get_fn_ast(fn), args=user_args)
+
+
+##########################################################################
+# SBML functions
+##########################################################################
+
+
+def _escape_non_alphanumeric(re_sub: Any) -> str:
+    """Convert a non-alphanumeric charactor to a string representation of its ascii number."""
+    return f"__{ord(re_sub.group(0))}__"
+
+
+def _convert_id_to_sbml(id_: str, prefix: str) -> str:
+    """Add prefix if id startswith number."""
+    new_id = RE_TO_SBML.sub(_escape_non_alphanumeric, id_).replace(".", SBML_DOT)
+    if not new_id[0].isalpha():
+        return f"{prefix}_{new_id}"
+    return new_id
+
+
+def _create_sbml_document() -> libsbml.SBMLDocument:
+    """Create an sbml document, into which sbml information can be written.
+
+    Returns:
+        doc : libsbml.Document
+
+    """
+    # SBML namespaces
+    sbml_ns = libsbml.SBMLNamespaces(3, 2)
+    sbml_ns.addPackageNamespace("fbc", 2)
+    # SBML document
+    doc = libsbml.SBMLDocument(sbml_ns)
+    doc.setPackageRequired("fbc", flag=False)
+    doc.setSBOTerm("SBO:0000004")
+    return doc
+
+
+def _create_sbml_model(
+    *,
+    model_name: str,
+    doc: libsbml.SBMLDocument,
+    extent_units: str,
+    substance_units: str,
+    time_units: str,
+) -> libsbml.Model:
+    """Create an sbml model.
+
+    Args:
+        model_name: Name of the model.
+        doc: libsbml.Document
+        extent_units: Units for the extent of reactions.
+        substance_units: Units for the amount of substances.
+        time_units: Units for time.
+
+    Returns:
+        sbml_model : libsbml.Model
+
+    """
+    name = f"{model_name}_{datetime.now(UTC).date().strftime('%Y-%m-%d')}"
+    sbml_model = doc.createModel()
+    sbml_model.setId(_convert_id_to_sbml(id_=name, prefix="MODEL"))
+    sbml_model.setName(_convert_id_to_sbml(id_=name, prefix="MODEL"))
+    sbml_model.setTimeUnits(time_units)
+    sbml_model.setExtentUnits(extent_units)
+    sbml_model.setSubstanceUnits(substance_units)
+    sbml_model_fbc = sbml_model.getPlugin("fbc")
+    sbml_model_fbc.setStrict(True)
+    return sbml_model
+
+
+def _create_sbml_units(
+    *,
+    units: dict[str, AtomicUnit],
+    sbml_model: libsbml.Model,
+) -> None:
+    """Create sbml units out of the meta_info.
+
+    Args:
+        units: Dictionary of units to use in the SBML file.
+        sbml_model : libsbml Model
+
+    """
+    for unit_id, unit in units.items():
+        sbml_definition = sbml_model.createUnitDefinition()
+        sbml_definition.setId(unit_id)
+        sbml_unit = sbml_definition.createUnit()
+        sbml_unit.setKind(unit.kind)
+        sbml_unit.setExponent(unit.exponent)
+        sbml_unit.setScale(unit.scale)
+        sbml_unit.setMultiplier(unit.multiplier)
+
+
+def _create_sbml_compartments(
+    *,
+    compartments: dict[str, Compartment],
+    sbml_model: libsbml.Model,
+) -> None:
+    for compartment_id, compartment in compartments.items():
+        sbml_compartment = sbml_model.createCompartment()
+        sbml_compartment.setId(compartment_id)
+        sbml_compartment.setName(compartment.name)
+        sbml_compartment.setConstant(compartment.is_constant)
+        sbml_compartment.setSize(compartment.size)
+        sbml_compartment.setSpatialDimensions(compartment.dimensions)
+        sbml_compartment.setUnits(compartment.units)
+
+
+def _create_sbml_variables(
+    *,
+    model: Model,
+    sbml_model: libsbml.Model,
+) -> None:
+    """Create the variables for the sbml model.
+
+    Args:
+        model: Model instance to export.
+        sbml_model : libsbml.Model
+
+    """
+    for name, value in model.variables.items():
+        cpd = sbml_model.createSpecies()
+        cpd.setId(_convert_id_to_sbml(id_=name, prefix="CPD"))
+
+        cpd.setConstant(False)
+        cpd.setBoundaryCondition(False)
+        cpd.setHasOnlySubstanceUnits(False)
+        cpd.setInitialAmount(float(value))
+
+
+def _create_sbml_derived_variables(*, model: Model, sbml_model: libsbml.Model) -> None:
+    for name, dv in model.derived_variables.items():
+        sbml_ar = sbml_model.createAssignmentRule()
+        sbml_ar.setId(_convert_id_to_sbml(id_=name, prefix="AR"))
+        sbml_ar.setName(_convert_id_to_sbml(id_=name, prefix="AR"))
+        sbml_ar.setVariable(_convert_id_to_sbml(id_=name, prefix="AR"))
+        sbml_ar.setMath(_sbmlify_fn(dv.fn, dv.args))
+
+
+def _create_derived_parameter(
+    sbml_model: libsbml.Model,
+    name: str,
+    dp: Derived,
+) -> None:
+    """Create a derived parameter for the sbml model."""
+    ar = sbml_model.createAssignmentRule()
+    ar.setId(_convert_id_to_sbml(id_=name, prefix="AR"))
+    ar.setName(_convert_id_to_sbml(id_=name, prefix="AR"))
+    ar.setVariable(_convert_id_to_sbml(id_=name, prefix="AR"))
+    ar.setMath(_sbmlify_fn(dp.fn, dp.args))
+
+
+def _create_sbml_parameters(
+    *,
+    model: Model,
+    sbml_model: libsbml.Model,
+) -> None:
+    """Create the parameters for the sbml model.
+
+    Args:
+        model: Model instance to export.
+        sbml_model : libsbml.Model
+
+    """
+    for parameter_id, value in model.parameters.items():
+        k = sbml_model.createParameter()
+        k.setId(_convert_id_to_sbml(id_=parameter_id, prefix="PAR"))
+        k.setConstant(True)
+        k.setValue(float(value))
+
+
+def _create_sbml_derived_parameters(*, model: Model, sbml_model: libsbml.Model) -> None:
+    for name, dp in model.derived_parameters.items():
+        _create_derived_parameter(sbml_model, name, dp)
+
+
+def _create_sbml_reactions(
+    *,
+    model: Model,
+    sbml_model: libsbml.Model,
+) -> None:
+    """Create the reactions for the sbml model."""
+    for name, rxn in model.reactions.items():
+        sbml_rxn = sbml_model.createReaction()
+        sbml_rxn.setId(_convert_id_to_sbml(id_=name, prefix="RXN"))
+        sbml_rxn.setName(name)
+        sbml_rxn.setFast(False)
+
+        for compound_id, factor in rxn.stoichiometry.items():
+            match factor:
+                case float() | int():
+                    sref = (
+                        sbml_rxn.createReactant()
+                        if factor < 0
+                        else sbml_rxn.createProduct()
+                    )
+                    sref.setSpecies(_convert_id_to_sbml(id_=compound_id, prefix="CPD"))
+                    sref.setStoichiometry(abs(factor))
+                    sref.setConstant(False)
+                case Derived():
+                    # SBML uses species references for derived stoichiometries
+                    # So we need to create a assignment rule and then refer to it
+                    reference = f"{compound_id}ref"
+                    _create_derived_parameter(sbml_model, reference, factor)
+
+                    sref = sbml_rxn.createReactant()
+                    sref.setId(_convert_id_to_sbml(id_=reference, prefix="CPD"))
+                    sref.setSpecies(_convert_id_to_sbml(id_=compound_id, prefix="CPD"))
+                case _:
+                    msg = f"Stoichiometry type {type(factor)} not supported"
+                    raise NotImplementedError(msg)
+        for compound_id in rxn.get_modifiers(model):
+            sref = sbml_rxn.createModifier()
+            sref.setSpecies(_convert_id_to_sbml(id_=compound_id, prefix="CPD"))
+
+        sbml_rxn.createKineticLaw().setMath(_sbmlify_fn(rxn.fn, rxn.args))
+
+
+def _model_to_sbml(
+    model: Model,
+    *,
+    model_name: str,
+    units: dict[str, AtomicUnit],
+    extent_units: str,
+    substance_units: str,
+    time_units: str,
+    compartments: dict[str, Compartment],
+) -> libsbml.SBMLDocument:
+    """Export model to sbml."""
+    doc = _create_sbml_document()
+    sbml_model = _create_sbml_model(
+        model_name=model_name,
+        doc=doc,
+        extent_units=extent_units,
+        substance_units=substance_units,
+        time_units=time_units,
+    )
+    _create_sbml_units(units=units, sbml_model=sbml_model)
+    _create_sbml_compartments(compartments=compartments, sbml_model=sbml_model)
+    # Actual model components
+    _create_sbml_parameters(model=model, sbml_model=sbml_model)
+    _create_sbml_derived_parameters(model=model, sbml_model=sbml_model)
+    _create_sbml_variables(model=model, sbml_model=sbml_model)
+    _create_sbml_derived_variables(model=model, sbml_model=sbml_model)
+    _create_sbml_reactions(model=model, sbml_model=sbml_model)
+    return doc
+
+
+def _default_compartments(
+    compartments: dict[str, Compartment] | None,
+) -> dict[str, Compartment]:
+    if compartments is None:
+        return {
+            "c": Compartment(
+                name="cytosol",
+                dimensions=3,
+                size=1,
+                units="litre",
+                is_constant=True,
+            )
+        }
+    return compartments
+
+
+def _default_model_name(model_name: str | None) -> str:
+    if model_name is None:
+        return "model"
+    return model_name
+
+
+def _default_units(units: dict[str, AtomicUnit] | None) -> dict[str, AtomicUnit]:
+    if units is None:
+        return {
+            "per_second": AtomicUnit(
+                kind=libsbml.UNIT_KIND_SECOND,
+                exponent=-1,
+                scale=0,
+                multiplier=1,
+            )
+        }
+    return units
+
+
+def write(
+    model: Model,
+    file: Path,
+    *,
+    model_name: str | None = None,
+    units: dict[str, AtomicUnit] | None = None,
+    compartments: dict[str, Compartment] | None = None,
+    extent_units: str = "mole",
+    substance_units: str = "mole",
+    time_units: str = "second",
+) -> Path:
+    """Export a metabolic model to an SBML file.
+
+    Args:
+        model: Model instance to export.
+        file: Name of the SBML file to create.
+        model_name: Name of the model.
+        units: Dictionary of units to use in the SBML file (default: None).
+        compartments: Dictionary of compartments to use in the SBML file (default: None).
+        extent_units: Units for the extent of reactions (default: "mole").
+        substance_units: Units for the amount of substances (default: "mole").
+        time_units: Units for time (default: "second").
+
+    Returns:
+        str | None: None if the export is successful.
+
+    """
+    doc = _model_to_sbml(
+        model=model,
+        model_name=_default_model_name(model_name),
+        units=_default_units(units),
+        extent_units=extent_units,
+        substance_units=substance_units,
+        time_units=time_units,
+        compartments=_default_compartments(compartments),
+    )
+
+    libsbml.writeSBMLToFile(doc, str(file))
+    return file