quantui 0.5.1__py3-none-any.whl

quantui/app_exports.py

@@ -0,0 +1,194 @@
+"""Export helpers used by QuantUIApp."""
+
+from __future__ import annotations
+
+from pathlib import Path
+from typing import Any
+
+from .results_storage import _safe_name
+
+
+def on_export(app: Any, btn: Any) -> None:
+    """Export a standalone Python calculation script."""
+    if app._molecule is None:
+        app.export_status.value = "Load a molecule first."
+        return
+    try:
+        from quantui import PySCFCalculation
+
+        calc = PySCFCalculation(
+            app._molecule,
+            method=app.method_dd.value,
+            basis=app.basis_dd.value,
+        )
+        # M11 audit fix (2026-07-14): the basis set is embedded verbatim in
+        # the filename (e.g. "6-31G*.py"), and "*" is invalid in a Windows
+        # filename — this export silently failed there. _safe_name (already
+        # used by results_storage for the same purpose) replaces anything
+        # that isn't alphanumeric/underscore/hyphen with "x".
+        fname = (
+            f"{_safe_name(app._molecule.get_formula())}"
+            f"_{_safe_name(app.method_dd.value)}_{_safe_name(app.basis_dd.value)}.py"
+        )
+        calc.generate_calculation_script(Path(fname))
+        app.export_status.value = f"Saved: {fname}"
+    except Exception as exc:
+        app.export_status.value = f"Error: {exc}"
+
+
+def on_export_xyz(app: Any, btn: Any) -> None:
+    """Export molecule geometry to an XYZ file."""
+    if app._molecule is None:
+        app.struct_export_status.value = "Load a molecule first."
+        return
+    try:
+        mol, method, basis = export_molecule_and_label(app)
+        fname = f"{_safe_name(mol.get_formula())}_{_safe_name(method)}_{_safe_name(basis)}.xyz"
+        xyz_body = mol.to_xyz_string()
+        full_xyz = (
+            f"{len(mol.atoms)}\n{mol.get_formula()} {method}/{basis}\n{xyz_body}\n"
+        )
+        dest = (app._last_result_dir / fname) if app._last_result_dir else Path(fname)
+        dest.write_text(full_xyz, encoding="utf-8")
+        app.struct_export_status.value = f"Saved: {dest}"
+    except Exception as exc:
+        app.struct_export_status.value = f"Error: {exc}"
+
+
+def on_export_mol(app: Any, btn: Any) -> None:
+    """Export molecule geometry to a MOL file via RDKit."""
+    if app._molecule is None:
+        app.struct_export_status.value = "Load a molecule first."
+        return
+    try:
+        from rdkit import Chem
+
+        mol, method, basis = export_molecule_and_label(app)
+        fname = f"{_safe_name(mol.get_formula())}_{_safe_name(method)}_{_safe_name(basis)}.mol"
+        rdmol = molecule_to_rdkit(mol)
+        if rdmol is None:
+            app.struct_export_status.value = "RDKit could not parse the structure."
+            return
+        mol_block = Chem.MolToMolBlock(rdmol)
+        dest = (app._last_result_dir / fname) if app._last_result_dir else Path(fname)
+        dest.write_text(mol_block, encoding="utf-8")
+        app.struct_export_status.value = f"Saved: {dest}"
+    except Exception as exc:
+        app.struct_export_status.value = f"Error: {exc}"
+
+
+def on_export_pdb(app: Any, btn: Any) -> None:
+    """Export molecule geometry to a PDB file via RDKit."""
+    if app._molecule is None:
+        app.struct_export_status.value = "Load a molecule first."
+        return
+    try:
+        from rdkit import Chem
+
+        mol, method, basis = export_molecule_and_label(app)
+        fname = f"{_safe_name(mol.get_formula())}_{_safe_name(method)}_{_safe_name(basis)}.pdb"
+        rdmol = molecule_to_rdkit(mol)
+        if rdmol is None:
+            app.struct_export_status.value = "RDKit could not parse the structure."
+            return
+        pdb_block = Chem.MolToPDBBlock(rdmol)
+        dest = (app._last_result_dir / fname) if app._last_result_dir else Path(fname)
+        dest.write_text(pdb_block, encoding="utf-8")
+        app.struct_export_status.value = f"Saved: {dest}"
+    except Exception as exc:
+        app.struct_export_status.value = f"Error: {exc}"
+
+
+def export_molecule_and_label(app: Any) -> tuple[Any, str, str]:
+    """Return (molecule, method, basis) for structure export.
+
+    For geometry optimization results, returns the final optimized geometry.
+    Falls back to the currently loaded molecule for all other calculation types.
+    """
+    from quantui.optimizer import OptimizationResult
+
+    result = app._last_result
+    if isinstance(result, OptimizationResult):
+        mol = result.molecule
+    else:
+        assert app._molecule is not None
+        mol = app._molecule
+    method = (
+        getattr(result, "method", app.method_dd.value)
+        if result is not None
+        else app.method_dd.value
+    )
+    basis = (
+        getattr(result, "basis", app.basis_dd.value)
+        if result is not None
+        else app.basis_dd.value
+    )
+    return mol, method, basis
+
+
+def on_iso_export_cube(app: Any, btn: Any) -> None:
+    """Copy the last-generated cube file to the result folder.
+
+    Reads ``app._last_cube_path`` (set by the isosurface render path in
+    ``app_visualization.py``) and copies it to
+    ``<result_dir>/<orbital_label>.cube`` so the user can hand a
+    friendly-named cube to Avogadro / VMD / Multiwfn without scrolling
+    through ``isosurfaces/<formula>_<orb>_<timestamp>.cube``.
+    """
+    from quantui.results_storage import export_cube
+
+    src = getattr(app, "_last_cube_path", None)
+    label = getattr(app, "_last_cube_orbital", None) or "orbital"
+    result_dir = getattr(app, "_last_result_dir", None)
+    if src is None or not isinstance(src, Path) or not src.exists():
+        app._iso_export_status.value = (
+            '<span style="color:#b22">Generate an isosurface first.</span>'
+        )
+        return
+    if result_dir is None or not isinstance(result_dir, Path):
+        app._iso_export_status.value = (
+            '<span style="color:#b22">No result folder available.</span>'
+        )
+        return
+    dest = export_cube(src, result_dir, orbital_label=label)
+    if dest is None:
+        app._iso_export_status.value = (
+            '<span style="color:#b22">Cube export failed (see log).</span>'
+        )
+        return
+    app._iso_export_status.value = f'<span style="color:#2a7">Saved: {dest.name}</span>'
+
+
+def on_export_bundle(app: Any, btn: Any) -> None:
+    """Zip the entire result folder for sharing."""
+    from quantui.results_storage import export_result_bundle
+
+    result_dir = getattr(app, "_last_result_dir", None)
+    if result_dir is None or not isinstance(result_dir, Path):
+        app._export_bundle_status.value = "Run or load a calculation first."
+        return
+    out_path = export_result_bundle(result_dir)
+    if out_path is None:
+        app._export_bundle_status.value = "Bundle export failed (see log)."
+        return
+    app._export_bundle_status.value = f"Saved: {out_path}"
+
+
+def molecule_to_rdkit(mol: Any) -> Any:
+    """Convert a Molecule to an RDKit Mol with inferred bonds (best-effort)."""
+    try:
+        from rdkit import Chem
+
+        xyz_block = f"{len(mol.atoms)}\n{mol.get_formula()}\n{mol.to_xyz_string()}\n"
+        rdmol = Chem.MolFromXYZBlock(xyz_block)
+        if rdmol is None:
+            return None
+        try:
+            from rdkit.Chem import rdDetermineBonds
+
+            rdDetermineBonds.DetermineBonds(rdmol, charge=mol.charge)
+        except Exception:
+            pass
+        return rdmol
+    except Exception:
+        return None