mxlpy 0.21.0__py3-none-any.whl → 0.23.0__py3-none-any.whl

mxlpy/meta/sympy_tools.py

@@ -0,0 +1,117 @@
+"""Tools for working with sympy expressions."""
+
+from __future__ import annotations
+
+from typing import TYPE_CHECKING, cast
+
+import sympy
+from sympy.printing import rust_code
+from sympy.printing.pycode import pycode
+
+from mxlpy.meta.source_tools import fn_to_sympy
+from mxlpy.types import Derived
+
+if TYPE_CHECKING:
+    from collections.abc import Iterable, Mapping
+
+__all__ = [
+    "list_of_symbols",
+    "stoichiometries_to_sympy",
+    "sympy_to_inline_py",
+    "sympy_to_inline_rust",
+    "sympy_to_python_fn",
+]
+
+
+def list_of_symbols(args: Iterable[str]) -> list[sympy.Symbol | sympy.Expr]:
+    """Convert list of strings to list of symbols."""
+    return [sympy.Symbol(arg) for arg in args]
+
+
+def sympy_to_inline_py(expr: sympy.Expr) -> str:
+    """Convert a sympy expression to inline Python code.
+
+    Parameters
+    ----------
+    expr
+        The sympy expression to convert
+
+    Returns
+    -------
+    str
+        Python code string for the expression
+
+    Examples
+    --------
+    >>> import sympy
+    >>> x = sympy.Symbol('x')
+    >>> expr = x**2 + 2*x + 1
+    >>> sympy_to_inline(expr)
+    'x**2 + 2*x + 1'
+
+    """
+    return cast(str, pycode(expr, fully_qualified_modules=True, full_prec=False))
+
+
+def sympy_to_inline_rust(expr: sympy.Expr) -> str:
+    """Create rust code from sympy expression."""
+    return cast(str, rust_code(expr, full_prec=False))
+
+
+def sympy_to_python_fn(
+    *,
+    fn_name: str,
+    args: list[str],
+    expr: sympy.Expr,
+) -> str:
+    """Convert a sympy expression to a python function.
+
+    Parameters
+    ----------
+    fn_name
+        Name of the function to generate
+    args
+        List of argument names for the function
+    expr
+        Sympy expression to convert to a function body
+
+    Returns
+    -------
+    str
+        String representation of the generated function
+
+    Examples
+    --------
+    >>> import sympy
+    >>> x, y = sympy.symbols('x y')
+    >>> expr = x**2 + y
+    >>> print(sympy_to_fn(fn_name="square_plus_y", args=["x", "y"], expr=expr))
+    def square_plus_y(x: float, y: float) -> float:
+        return x**2 + y
+
+    """
+    fn_args = ", ".join(f"{i}: float" for i in args)
+
+    return f"""def {fn_name}({fn_args}) -> float:
+    return {pycode(expr, fully_qualified_modules=True, full_prec=False)}
+    """.replace("math.factorial", "scipy.special.factorial")
+
+
+def stoichiometries_to_sympy(
+    origin: str,
+    stoichs: Mapping[str, float | Derived],
+) -> sympy.Expr:
+    """Convert mxlpy stoichiometries to single expression."""
+    expr = sympy.Integer(0)
+
+    for rxn_name, rxn_stoich in stoichs.items():
+        if isinstance(rxn_stoich, Derived):
+            sympy_fn = fn_to_sympy(
+                rxn_stoich.fn,
+                origin=origin,
+                model_args=list_of_symbols(rxn_stoich.args),
+            )
+            expr = expr + sympy_fn * sympy.Symbol(rxn_name)  # type: ignore
+        else:
+            expr = expr + rxn_stoich * sympy.Symbol(rxn_name)  # type: ignore
+    return expr.subs(1.0, 1)  # type: ignore