diff --git a/CHANGELOG.md b/CHANGELOG.md index 3b7431e3..55238895 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -25,7 +25,7 @@ - Added `calc_rotor_type` to classify a molecule's rotor type to `Structure` class (#230). - Add type checks for ncores and memory setters in `Input` and checks for invalid negative values (#261). - Added `Output.get_fcidump()` and the `Fcidump` class for parsing FCIDUMP files generated by ORCA (#253). - +- Added `calculate_molbar()` and `calculate_molbar_data()` to get Molbar from `Structure` (#227) ### Changed - Refactored methods from Runner into BaseRunner (#193) diff --git a/pyproject.toml b/pyproject.toml index 4a61c1d4..2421eb03 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -37,6 +37,11 @@ Repository = "https://github.com/faccts/opi" Issues = "https://github.com/faccts/opi/issues" Changelog = "https://github.com/faccts/opi/blob/main/CHANGELOG.md" +[project.optional-dependencies] +molbar = [ + "molbar==1.1.3", +] + [build-system] requires = ["hatchling", "uv-dynamic-versioning"] build-backend = "hatchling.build" diff --git a/src/opi/input/structures/structure.py b/src/opi/input/structures/structure.py index 6f012b84..3d17ae8d 100644 --- a/src/opi/input/structures/structure.py +++ b/src/opi/input/structures/structure.py @@ -21,6 +21,7 @@ ) from opi.input.structures.coordinates import Coordinates from opi.utils.element import ATOMIC_MASSES_FROM_ELEMENT, Element +from opi.utils.molbar import MolBarMode, call_molbar, requires_molbar from opi.utils.rotconst import ( PrincipalMoments, RotationalConstants, @@ -1078,7 +1079,7 @@ def from_lists( Parameters ---------- - symbols : list[str | int] + symbols : listMOLBAR_VERSION = version("molbar") at module level, using importlib.metadata.version instead of molbar.__version__. This reads from installed package metadata, so it works even though MolBar doesn't expose __version__[str | int] List of symbols for elements, either as string or as atomic number coordinates: list[tuple[float, float, float]] List of tuples containing coordinates @@ -1110,6 +1111,125 @@ def from_lists( return cls(atoms=atoms, charge=charge, multiplicity=multiplicity) + # ------------------------------------------------------------------ # + # MOLBAR # + # ------------------------------------------------------------------ # + + @requires_molbar + def calculate_molbar( + self, + *, + mode: "MolBarMode | str" = MolBarMode.MB, + ) -> str: + """ + Compute the MolBar barcode string for this `Structure`. + + + + MolBar is a molecular identifier analogous to InChI, encoding the + topology and geometry of a molecule into a canonical string. + See the MolBar documentation for a full description of the barcode format. + + Only real `Atom` entries are passed to MolBar; `EmbeddingPotential`, + `GhostAtom`, and `PointCharge` instances are silently skipped. Note + that `GhostAtom` is a subclass of `Atom`, so an exact type check is + used rather than `isinstance`. + + The total charge is taken from `charge`. + + MolBar is an optional dependency of OPI and can be installed with:: + + pip install molbar + + Parameters + ---------- + mode : MolBarMode | str, default MolBarMode.MB + MolBar calculation mode. Accepts a `MolBarMode` member or a + plain string (case-insensitive). `"mb"` computes the full barcode; + `"topo"` computes only the topology part. + + Returns + ------- + str + The MolBar barcode string. + + Raises + ------ + ImportError + If MolBar is not installed. + ValueError + If *mode* is not a valid `MolBarMode` value. + ValueError + If this structure contains no real atoms. + + See Also + -------- + calculate_molbar_data : Returns the barcode together with the full MolBar data dictionary. + """ + return cast( + str, + self._get_molbar_from_coordinates(self._validate_molbar_mode(mode), return_data=False), + ) + + @requires_molbar + def calculate_molbar_data( + self, + *, + mode: "MolBarMode | str" = MolBarMode.MB, + ) -> "tuple[str, dict[str, Any]]": + """ + Compute the MolBar barcode string and full data dictionary for this + `Structure`. + + Behaves identically to `calculate_molbar` regarding MolBar installation, + atom filtering, and mode selection — see `calculate_molbar` for details. + + The data dictionary contains the following top-level keys: + + `"molbar"` + The barcode string, identical to the `calculate_molbar` return value. + `"atoms"` + Per-atom information after MolBar's internal geometry normalisation, + including `"atomic_numbers"`, `"positions"` (Å), and + `"partial_charges"`. + `"bonds"` + Detected bond graph: `"bond_indices"` (pairs) and `"bond_orders"`. + `"fragments"` + List of disconnected fragments found in the structure. + `"topo"` + Topology-only barcode (the first component of the full barcode). + + See the MolBar documentation for an authoritative and up-to-date description of every key. + + Parameters + ---------- + mode : MolBarMode | str, default MolBarMode.MB + MolBar calculation mode. See `calculate_molbar` for details. + + Returns + ------- + tuple[str, dict[str, Any]] + A two-element tuple of the MolBar barcode string and the full + MolBar data dictionary. + + Raises + ------ + ImportError + If MolBar is not installed. + ValueError + If *mode* is not a valid `MolBarMode` value. + ValueError + If this structure contains no real atoms. + + See Also + -------- + calculate_molbar : Returns only the barcode string. + """ + return cast( + "tuple[str, dict[str, Any]]", + self._get_molbar_from_coordinates(self._validate_molbar_mode(mode), return_data=True), + ) + # ------------------------------------------------------------------ # # RMSD # # ------------------------------------------------------------------ # @@ -1424,6 +1544,84 @@ def _iter_xyz_structures( if n_struc_limit and n_struc >= n_struc_limit: break + def _get_molbar_from_coordinates( + self, + mode: MolBarMode, + return_data: bool, + ) -> "str | tuple[str, dict[str, Any]]": + """ + Shared implementation for `calculate_molbar` and `calculate_molbar_data`. + + Collects elements and coordinates from `real_atoms` via + `get_coordinates`, and delegates to `call_molbar`. + + Parameters + ---------- + mode : MolBarMode + Already-validated calculation mode. + return_data : bool + If `True` returns `tuple[str, dict[str, Any]]`; if `False` returns `str`. + + Returns + ------- + str | tuple[str, dict[str, Any]] + Either the barcode string or the barcode string together with the + full MolBar data dictionary, depending on *return_data*. + + Raises + ------ + ValueError + If this structure contains no real atoms. + """ + if not self.real_atoms: + raise ValueError( + f"{self.__class__.__name__}: structure contains no real atoms; " + "cannot build MolBar input." + ) + + # Only real Atom instances are passed to MolBar; EmbeddingPotential, + # GhostAtom, and PointCharge entries are excluded via real_atoms. + # Note that GhostAtom is a subclass of Atom, so type(a) is Atom is + # used rather than isinstance inside the real_atoms property. + real_indices = [i for i, a in enumerate(self.atoms) if type(a) is Atom] + elements: list[str] = [atom.element.value for atom in self.real_atoms] + coordinates: list[list[float]] = self.get_coordinates(only_atoms=real_indices).tolist() + + return call_molbar( + elements=elements, + coordinates=coordinates, + total_charge=self.charge, + mode=mode, + return_data=return_data, + ) + + def _validate_molbar_mode(self, mode: "MolBarMode | str") -> MolBarMode: + """ + Validate and normalise a MolBar calculation mode. + + Parameters + ---------- + mode : MolBarMode | str + Calculation mode to validate. + + Returns + ------- + MolBarMode + The validated and normalised mode. + + Raises + ------ + ValueError + If *mode* is not a valid `MolBarMode` value. + """ + # Normalise and validate mode (case-insensitive via StringEnum._missing_) + try: + return MolBarMode(mode) + except ValueError: + raise ValueError( + f"Invalid mode {mode!r}. Must be one of {[m.value for m in MolBarMode]}" + ) + def _filtered_atoms( self, only_atoms: Sequence[int], diff --git a/src/opi/utils/molbar.py b/src/opi/utils/molbar.py new file mode 100644 index 00000000..7173b492 --- /dev/null +++ b/src/opi/utils/molbar.py @@ -0,0 +1,134 @@ +""" +Optional interface to MolBar (https://git.rwth-aachen.de/bannwarthlab/molbar). + +MolBar is not a dependency of OPI. Install it separately:: + + pip install molbar +""" + +from __future__ import annotations + +import importlib.util +from functools import wraps +from typing import Any, Callable, TypeVar, cast + +from opi.models.string_enum import StringEnum + +__all__ = ( + "MolBarMode", + "requires_molbar", +) + +# ============================================================ +# MolBar optional import +# ============================================================ + +# > MolBar is an optional dependency with heavy dependencies. It is imported +# > lazily inside `call_molbar()` so that merely importing `opi.utils.molbar` +# > (which happens transitively on almost any OPI import via structure.py) +# > does not pull in MolBar for users who never compute a barcode. + + +def _molbar_available() -> bool: + """Return `True` if MolBar is installed, without importing it.""" + return importlib.util.find_spec("molbar") is not None + + +# ============================================================ +# Mode classification +# ============================================================ + + +class MolBarMode(StringEnum): + """Valid calculation modes for `Structure.calculate_molbar`. + + Matching is case-insensitive: pass `"MB"`, `"mb"`, or `"Mb"` + and all will be accepted. + + Attributes + ---------- + MB : str + Full MolBar barcode (`"mb"`). + TOPO : str + Topology-only barcode (`"topo"`). + """ + + MB = "mb" + TOPO = "topo" + + +# ============================================================ +# Decorator +# ============================================================ + +_T = TypeVar("_T") + + +def requires_molbar(func: Callable[..., _T]) -> Callable[..., _T]: + """ + Decorator that raises `ImportError` if MolBar is not installed. + + Apply to any method that calls `call_molbar()` to ensure a clear error + message is raised at call time rather than at import time. Availability is + checked via `importlib.util.find_spec` so the decorator does not import + MolBar itself. + """ + + @wraps(func) + def wrapper(*args: Any, **kwargs: Any) -> _T: + if not _molbar_available(): + raise ImportError("MolBar is not installed. Install it with: pip install molbar") + return func(*args, **kwargs) + + return wrapper + + +# ============================================================ +# Free helper function +# ============================================================ + + +def call_molbar( + elements: list[str], + coordinates: list[list[float]], + total_charge: int, + mode: MolBarMode, + return_data: bool, +) -> "str | tuple[str, dict[str, Any]]": + """ + Thin wrapper around `molbar.barcode.get_molbar_from_coordinates`. + + Parameters + ---------- + elements : list[str] + Element symbols for all real atoms. + coordinates : list[list[float]] + Cartesian coordinates in Ångström, shape (N, 3). + total_charge : int + Total charge of the structure. + mode : MolBarMode + Already-validated calculation mode. + return_data : bool + If `True` returns `tuple[str, dict[str, Any]]`; if `False` returns `str`. + + Returns + ------- + str | tuple[str, dict[str, Any]] + Either the barcode string or the barcode string together with the + full MolBar data dictionary, depending on *return_data*. + """ + + # > Imported lazily: this is the first point at which MolBar is actually + # > needed, so users who never compute a barcode never pay the import cost. + from molbar.barcode import get_molbar_from_coordinates # type: ignore + + return cast( + "str | tuple[str, dict[str, Any]]", + get_molbar_from_coordinates( + coordinates, + elements, + total_charge=total_charge, + return_data=return_data, + mode=mode, + ), + ) diff --git a/tests/unit/test_structure_molbar.py b/tests/unit/test_structure_molbar.py new file mode 100644 index 00000000..4a1b7f40 --- /dev/null +++ b/tests/unit/test_structure_molbar.py @@ -0,0 +1,360 @@ +""" +Unit tests for MolBar functionality. + +MolBar is an optional dependency. All tests in this module are skipped +automatically if MolBar is not installed. + +Covers: +- MolBarMode classification +- requires_molbar() decorator +- Structure._validate_molbar_mode() +- Structure._get_molbar_from_coordinates() +- Structure.calculate_molbar() +- Structure.calculate_molbar_data() + +Edge cases: invalid mode, empty structure, ghost atom exclusion, +point charge exclusion, mode case-insensitivity. +""" + +import pytest + +pytest.importorskip("molbar", reason="MolBar not installed") + +from importlib.metadata import version + +from opi.input.structures.atom import Atom, GhostAtom, PointCharge +from opi.input.structures.coordinates import Coordinates +from opi.input.structures.structure import Structure +from opi.utils.element import Element +from opi.utils.molbar import MolBarMode, requires_molbar + +# > Version of the installed MolBar, read from package metadata rather than a +# > hard-coded literal so the tests stay valid across MolBar releases. +MOLBAR_VERSION = version("molbar") + +# ============================================================ +# Helpers +# ============================================================ + + +def make_atom(element: str, x: float, y: float, z: float) -> Atom: + """Convenience helper for building a single `Atom` at given coordinates.""" + return Atom( + element=Element(element), + coordinates=Coordinates(coordinates=(x, y, z)), + ) + + +# ============================================================ +# Fixtures +# ============================================================ + + +@pytest.fixture() +def water() -> Structure: + """H2O at a known geometry.""" + return Structure.from_xyz_block( + "3\n\n" + "O 0.000000 0.000000 0.119748\n" + "H 0.000000 0.756950 -0.478993\n" + "H 0.000000 -0.756950 -0.478993" + ) + + +@pytest.fixture() +def no_real_atoms_structure() -> Structure: + """Structure containing only a PointCharge — no real Atom instances.""" + return Structure( + atoms=[PointCharge(coordinates=Coordinates(coordinates=(0.0, 0.0, 0.0)), charge=1.0)] + ) + + +# ============================================================ +# MolBarMode +# ============================================================ + + +@pytest.mark.unit +class TestMolBarMode: + def test_mb_value(self): + """`MolBarMode.MB` should have value `"mb"`.""" + assert MolBarMode.MB == "mb" + + def test_topo_value(self): + """`MolBarMode.TOPO` should have value `"topo"`.""" + assert MolBarMode.TOPO == "topo" + + def test_case_insensitive_mb(self): + """`MolBarMode` should accept `"MB"` case-insensitively.""" + assert MolBarMode("MB") == MolBarMode.MB + + def test_case_insensitive_topo(self): + """`MolBarMode` should accept `"TOPO"` case-insensitively.""" + assert MolBarMode("TOPO") == MolBarMode.TOPO + + def test_invalid_mode_raises(self): + """`MolBarMode` should raise `ValueError` for an invalid mode string.""" + with pytest.raises(ValueError): + MolBarMode("invalid") + + +# ============================================================ +# requires_molbar decorator +# ============================================================ + + +@pytest.mark.unit +class TestRequiresMolbar: + def test_decorated_function_runs(self): + """A function decorated with `requires_molbar()` should run normally when MolBar is installed.""" + + @requires_molbar + def dummy() -> str: + return "ok" + + assert dummy() == "ok" + + +# ============================================================ +# _validate_molbar_mode +# ============================================================ + + +@pytest.mark.unit +class TestValidateMolbarMode: + def test_valid_string_mb(self, water): + """`_validate_molbar_mode()` should accept `"mb"` and return `MolBarMode.MB`.""" + assert water._validate_molbar_mode("mb") == MolBarMode.MB + + def test_valid_string_topo(self, water): + """`_validate_molbar_mode()` should accept `"topo"` and return `MolBarMode.TOPO`.""" + assert water._validate_molbar_mode("topo") == MolBarMode.TOPO + + def test_valid_enum(self, water): + """`_validate_molbar_mode()` should accept a `MolBarMode` instance directly.""" + assert water._validate_molbar_mode(MolBarMode.MB) == MolBarMode.MB + + def test_case_insensitive(self, water): + """`_validate_molbar_mode()` should be case-insensitive.""" + assert water._validate_molbar_mode("MB") == MolBarMode.MB + assert water._validate_molbar_mode("Topo") == MolBarMode.TOPO + + def test_invalid_mode_raises(self, water): + """`_validate_molbar_mode()` should raise `ValueError` for an invalid mode.""" + with pytest.raises(ValueError, match="Invalid mode"): + water._validate_molbar_mode("invalid") + + +# ============================================================ +# _get_molbar_from_coordinates +# ============================================================ + + +@pytest.mark.unit +class TestGetMolbarFromCoordinates: + def test_raises_for_no_real_atoms(self, no_real_atoms_structure): + """`_get_molbar_from_coordinates()` should raise `ValueError` if there are no real atoms.""" + with pytest.raises(ValueError, match="no real atoms"): + no_real_atoms_structure._get_molbar_from_coordinates(MolBarMode.MB, return_data=False) + + def test_returns_string(self, water): + """`_get_molbar_from_coordinates()` with `return_data=False` should return a string.""" + result = water._get_molbar_from_coordinates(MolBarMode.MB, return_data=False) + assert isinstance(result, str) + + def test_returns_tuple_with_data(self, water): + """`_get_molbar_from_coordinates()` with `return_data=True` should return a tuple.""" + result = water._get_molbar_from_coordinates(MolBarMode.MB, return_data=True) + assert isinstance(result, tuple) + assert len(result) == 2 + assert isinstance(result[0], str) + assert isinstance(result[1], dict) + + +# ============================================================ +# calculate_molbar +# ============================================================ + + +@pytest.mark.unit +class TestCalculateMolbar: + def test_returns_string(self, water): + """`calculate_molbar()` should return a string.""" + assert isinstance(water.calculate_molbar(), str) + + def test_known_barcode(self, water): + """ + `calculate_molbar()` should return the expected barcode for water. + The version field is checked against the installed MolBar version; the + spectra are pinned from a verified run and are stable for this geometry. + """ + barcode = water.calculate_molbar() + assert barcode == ( + f"MolBar | {MOLBAR_VERSION} | OH2 | 0 | -84 20 344 | 80 | -47 12 315 | 0 " + ) + + def test_barcode_structure(self, water): + """ + `calculate_molbar()` output should have the expected field structure and + carry the installed MolBar version, independent of the numeric spectra. + """ + fields = [f.strip() for f in water.calculate_molbar().split("|")] + assert fields[0] == "MolBar" + assert fields[1] == MOLBAR_VERSION + assert fields[2] == "OH2" + + def test_topo_mode(self, water): + """ + `calculate_molbar()` with `mode="topo"` should return the topology-only barcode. + The version field is checked against the installed MolBar version. + """ + assert water.calculate_molbar(mode="topo") == ( + f"TopoBar | {MOLBAR_VERSION} | OH2 | -84 20 344 | 80" + ) + + def test_mode_case_insensitive(self, water): + """`calculate_molbar()` should accept mode strings case-insensitively.""" + assert water.calculate_molbar(mode="MB") == water.calculate_molbar(mode="mb") + + def test_raises_for_no_real_atoms(self, no_real_atoms_structure): + """`calculate_molbar()` should raise `ValueError` if there are no real atoms.""" + with pytest.raises(ValueError, match="no real atoms"): + no_real_atoms_structure.calculate_molbar() + + def test_raises_for_invalid_mode(self, water): + """`calculate_molbar()` should raise `ValueError` for an invalid mode.""" + with pytest.raises(ValueError, match="Invalid mode"): + water.calculate_molbar(mode="invalid") + + def test_ghost_atom_excluded(self): + """ + A `GhostAtom` should not affect the barcode — result should be identical + to the same structure without the ghost atom. + """ + plain = Structure.from_xyz_block( + "3\n\n" + "O 0.000000 0.000000 0.119748\n" + "H 0.000000 0.756950 -0.478993\n" + "H 0.000000 -0.756950 -0.478993" + ) + with_ghost = Structure( + atoms=[ + Atom( + element=Element("O"), coordinates=Coordinates(coordinates=(0.0, 0.0, 0.119748)) + ), + Atom( + element=Element("H"), + coordinates=Coordinates(coordinates=(0.0, 0.756950, -0.478993)), + ), + Atom( + element=Element("H"), + coordinates=Coordinates(coordinates=(0.0, -0.756950, -0.478993)), + ), + GhostAtom( + element=Element("C"), coordinates=Coordinates(coordinates=(5.0, 5.0, 5.0)) + ), + ] + ) + assert plain.calculate_molbar() == with_ghost.calculate_molbar() + + def test_point_charge_excluded(self): + """ + A `PointCharge` should not affect the barcode — result should be identical + to the same structure without the point charge. + """ + plain = Structure.from_xyz_block( + "3\n\n" + "O 0.000000 0.000000 0.119748\n" + "H 0.000000 0.756950 -0.478993\n" + "H 0.000000 -0.756950 -0.478993" + ) + with_pc = Structure( + atoms=[ + Atom( + element=Element("O"), coordinates=Coordinates(coordinates=(0.0, 0.0, 0.119748)) + ), + Atom( + element=Element("H"), + coordinates=Coordinates(coordinates=(0.0, 0.756950, -0.478993)), + ), + Atom( + element=Element("H"), + coordinates=Coordinates(coordinates=(0.0, -0.756950, -0.478993)), + ), + PointCharge(coordinates=Coordinates(coordinates=(5.0, 5.0, 5.0)), charge=1.0), + ] + ) + assert plain.calculate_molbar() == with_pc.calculate_molbar() + + +# ============================================================ +# calculate_molbar_data +# ============================================================ + + +@pytest.mark.unit +class TestCalculateMolbarData: + def test_returns_tuple(self, water): + """`calculate_molbar_data()` should return a tuple of length 2.""" + result = water.calculate_molbar_data() + assert isinstance(result, tuple) + assert len(result) == 2 + + def test_first_element_is_string(self, water): + """`calculate_molbar_data()` first element should be the barcode string.""" + barcode, _ = water.calculate_molbar_data() + assert isinstance(barcode, str) + + def test_second_element_is_dict(self, water): + """`calculate_molbar_data()` second element should be a dictionary.""" + _, data = water.calculate_molbar_data() + assert isinstance(data, dict) + + def test_barcode_matches_calculate_molbar(self, water): + """The barcode in `calculate_molbar_data()` should match `calculate_molbar()`.""" + barcode, _ = water.calculate_molbar_data() + assert barcode == water.calculate_molbar() + + def test_data_keys(self, water): + """ + `calculate_molbar_data()` data dictionary should contain the expected top-level keys. + Keys verified against MolBar 1.1.3. + """ + _, data = water.calculate_molbar_data() + expected_keys = { + "MolBar", + "topology_spectrum", + "heavy_atom_topology_spectrum", + "topography_spectrum", + "absolute_configuration_spectrum", + "unified_coulomb_matrix", + "final_energies", + "timings", + "elements", + "atomic_numbers", + "degrees", + "priorities", + "fragment_priorities", + "vsepr_classes", + "single_bonds", + "double_bonds", + "triple_bonds", + "cycles", + "fragment_data", + } + assert set(data.keys()) == expected_keys + + def test_raises_for_no_real_atoms(self, no_real_atoms_structure): + """`calculate_molbar_data()` should raise `ValueError` if there are no real atoms.""" + with pytest.raises(ValueError, match="no real atoms"): + no_real_atoms_structure.calculate_molbar_data() + + def test_raises_for_invalid_mode(self, water): + """`calculate_molbar_data()` should raise `ValueError` for an invalid mode.""" + with pytest.raises(ValueError, match="Invalid mode"): + water.calculate_molbar_data(mode="invalid") + + def test_topo_mode(self, water): + """`calculate_molbar_data()` with `mode="topo"` should return the topology barcode.""" + barcode, _ = water.calculate_molbar_data(mode="topo") + assert barcode == f"TopoBar | {MOLBAR_VERSION} | OH2 | -84 20 344 | 80" diff --git a/uv.lock b/uv.lock index 991d7d7b..8270b6de 100644 --- a/uv.lock +++ b/uv.lock @@ -1,27 +1,33 @@ version = 1 -revision = 3 requires-python = ">=3.11" resolution-markers = [ - "python_full_version >= '3.12'", - "python_full_version < '3.12'", + "python_full_version >= '3.14' and sys_platform == 'win32'", + "python_full_version >= '3.14' and sys_platform == 'emscripten'", + "python_full_version >= '3.14' and sys_platform != 'emscripten' and sys_platform != 'win32'", + "python_full_version >= '3.12' and python_full_version < '3.14' and sys_platform == 'win32'", + "python_full_version >= '3.12' and python_full_version < '3.14' and sys_platform == 'emscripten'", + "python_full_version >= '3.12' and python_full_version < '3.14' and sys_platform != 'emscripten' and sys_platform != 'win32'", + 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