batplot 1.8.1__py3-none-any.whl → 1.8.3__py3-none-any.whl

batplot_backup_20251221_101150/cif.py

@@ -0,0 +1,823 @@
+"""CIF parsing and simple powder pattern simulation utilities."""
+
+from __future__ import annotations
+
+import numpy as np
+import re
+
+
+def _atomic_number_table():
+    """
+    Create a lookup table mapping element symbols to atomic numbers.
+    
+    HOW IT WORKS:
+    ------------
+    This function creates a dictionary where:
+    - Key: Element symbol (e.g., 'H', 'He', 'Li')
+    - Value: Atomic number (e.g., 1, 2, 3)
+    
+    Example:
+        {'H': 1, 'He': 2, 'Li': 3, 'Be': 4, ...}
+    
+    WHY NEEDED?
+    ----------
+    CIF files store atoms by element symbol (e.g., 'Li', 'Fe', 'O').
+    Some calculations need atomic numbers instead (e.g., for scattering factors).
+    This table lets us convert symbols to numbers quickly.
+    
+    DICTIONARY COMPREHENSION:
+    ------------------------
+    The return statement uses a dictionary comprehension:
+    {el: i + 1 for i, el in enumerate(elements)}
+    
+    This is equivalent to:
+        result = {}
+        for i, el in enumerate(elements):
+            result[el] = i + 1
+        return result
+    
+    enumerate() gives us both index (i) and element (el):
+    - i = 0, el = 'H' → {'H': 1}
+    - i = 1, el = 'He' → {'He': 2}
+    - etc.
+    
+    We use i + 1 because atomic numbers start at 1 (not 0).
+    
+    Returns:
+        Dictionary mapping element symbols to atomic numbers
+    """
+    # Periodic table elements in order (by atomic number)
+    elements = [
+        'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne',
+        'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca',
+        'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn',
+        'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr',
+        'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn',
+        'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd',
+        'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb',
+        'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg',
+        'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn'
+    ]
+    # Dictionary comprehension: create dict from list with index as value
+    # enumerate() gives (index, element) pairs: (0, 'H'), (1, 'He'), ...
+    # i + 1 converts 0-based index to 1-based atomic number
+    return {el: i + 1 for i, el in enumerate(elements)}
+
+
+def _parse_cif_basic(fname):
+    """
+    Parse a CIF (Crystallographic Information File) to extract crystal structure data.
+    
+    WHAT IS A CIF FILE?
+    -------------------
+    CIF (Crystallographic Information File) is a standard format for storing
+    crystal structure information. It contains:
+    - Unit cell parameters (a, b, c, α, β, γ)
+    - Space group information
+    - Atom positions (fractional coordinates)
+    - Symmetry operations
+    
+    HOW PARSING WORKS:
+    -----------------
+    CIF files are text-based with a specific format:
+    - Lines starting with '_' are data names (keys)
+    - Lines starting with 'loop_' begin a data loop (table)
+    - Values follow on the same line or next lines
+    - Comments start with '#'
+    
+    Example CIF structure:
+        _cell_length_a    5.0
+        _cell_length_b    5.0
+        _cell_length_c    5.0
+        loop_
+        _atom_site_fract_x
+        _atom_site_fract_y
+        _atom_site_fract_z
+        _atom_site_type_symbol
+        0.0  0.0  0.0  Li
+        0.5  0.5  0.5  O
+    
+    This function reads through the file line by line, identifying and
+    extracting the relevant information.
+    
+    Args:
+        fname: Path to CIF file
+    
+    Returns:
+        Dictionary with keys:
+        - 'cell': Dictionary with unit cell parameters (a, b, c, alpha, beta, gamma, space_group)
+        - 'atoms': List of atom dictionaries (each with x, y, z, symbol, etc.)
+        - 'sym_ops': List of symmetry operation strings
+    """
+    # Initialize data structures to store parsed information
+    # cell: Unit cell parameters (lengths and angles)
+    cell = {
+        'a': None, 'b': None, 'c': None,  # Unit cell lengths (in Angstroms)
+        'alpha': None, 'beta': None, 'gamma': None,  # Unit cell angles (in degrees)
+        'space_group': None  # Space group symbol (e.g., "Fm-3m")
+    }
+    atoms = []  # List to store atom information (positions, types, etc.)
+    sym_ops = []  # List to store symmetry operations (for generating equivalent positions)
+    atom_headers = []  # List of column headers in atom loop (e.g., "_atom_site_fract_x")
+    in_atom_loop = False  # Flag: are we currently reading atom data rows?
+
+    def _clean_num(tok: str):
+        """
+        Clean a numeric token by removing quotes and uncertainty values.
+        
+        CIF files sometimes have numbers like:
+        - "5.0" (with quotes)
+        - 5.0(2) (with uncertainty in parentheses)
+        
+        This function removes quotes and uncertainty to get just the number.
+        
+        Args:
+            tok: String token that should contain a number
+        
+        Returns:
+            Cleaned string (ready to convert to float)
+        """
+        # Remove whitespace and quotes (single or double)
+        t = tok.strip().strip("'\"")
+        # Remove uncertainty notation: "5.0(2)" → "5.0"
+        # r"\([0-9]+\)$" matches parentheses with digits at end of string
+        t = re.sub(r"\([0-9]+\)$", "", t)
+        return t
+
+    # Open file and read line by line
+    # encoding='utf-8': Handle international characters properly
+    # errors='ignore': Skip invalid characters instead of crashing
+    with open(fname, 'r', encoding='utf-8', errors='ignore') as f:
+        # Process each line in the file
+        for raw in f:
+            # Remove leading/trailing whitespace
+            line = raw.strip()
+            # Skip empty lines and comments
+            if not line or line.startswith('#'):
+                continue
+
+            # Convert to lowercase for case-insensitive matching
+            # CIF keywords are case-insensitive, so we normalize for comparison
+            low = line.lower()
+
+            # Parse space group
+            if (low.startswith('_space_group_name_h-m_alt') or
+                    low.startswith('_symmetry_space_group_name_h-m')):
+                parts = line.split()
+                if len(parts) >= 2:
+                    cell['space_group'] = parts[1].strip("'\"")
+
+            # Parse cell parameters
+            if low.startswith('_cell_length_a'):
+                try:
+                    cell['a'] = float(_clean_num(line.split()[1]))
+                except Exception:
+                    pass
+            elif low.startswith('_cell_length_b'):
+                try:
+                    cell['b'] = float(_clean_num(line.split()[1]))
+                except Exception:
+                    pass
+            elif low.startswith('_cell_length_c'):
+                try:
+                    cell['c'] = float(_clean_num(line.split()[1]))
+                except Exception:
+                    pass
+            elif low.startswith('_cell_angle_alpha'):
+                try:
+                    cell['alpha'] = float(_clean_num(line.split()[1]))
+                except Exception:
+                    pass
+            elif low.startswith('_cell_angle_beta'):
+                try:
+                    cell['beta'] = float(_clean_num(line.split()[1]))
+                except Exception:
+                    pass
+            elif low.startswith('_cell_angle_gamma'):
+                try:
+                    cell['gamma'] = float(_clean_num(line.split()[1]))
+                except Exception:
+                    pass
+
+            # ====================================================================
+            # HANDLE LOOP STRUCTURES
+            # ====================================================================
+            # CIF files use 'loop_' to indicate the start of a data table.
+            # After 'loop_', there are column headers (lines starting with '_'),
+            # followed by data rows (values separated by spaces).
+            #
+            # Example:
+            #   loop_
+            #   _atom_site_fract_x
+            #   _atom_site_fract_y
+            #   _atom_site_fract_z
+            #   _atom_site_type_symbol
+            #   0.0  0.0  0.0  Li
+            #   0.5  0.5  0.5  O
+            #
+            # When we see 'loop_', we reset our parsing state.
+            # ====================================================================
+            if line.lower().startswith('loop_'):
+                in_atom_loop = False  # Reset flag - we're starting a new loop
+                atom_headers = []  # Clear previous headers
+                continue  # Move to next line
+
+            # Skip symmetry operation header (we'll collect operations separately)
+            if line.lower().startswith('_space_group_symop_operation_xyz'):
+                continue
+
+            # ====================================================================
+            # COLLECT ATOM SITE HEADERS
+            # ====================================================================
+            # Atom site headers define what each column in the atom data table means.
+            # Common headers:
+            #   _atom_site_fract_x: Fractional x-coordinate (0.0 to 1.0)
+            #   _atom_site_fract_y: Fractional y-coordinate (0.0 to 1.0)
+            #   _atom_site_fract_z: Fractional z-coordinate (0.0 to 1.0)
+            #   _atom_site_type_symbol: Element symbol (e.g., 'Li', 'O', 'Fe')
+            #   _atom_site_label: Atom label (e.g., 'Li1', 'O1')
+            #
+            # We need x, y, z coordinates to know where atoms are located.
+            # Once we have all three, we know we're ready to parse atom data rows.
+            # ====================================================================
+            if line.lower().startswith('_atom_site_'):
+                atom_headers.append(line)  # Store this header
+                # Check if we have all required coordinate columns
+                # any() returns True if at least one header matches
+                has_x = any(h.lower().startswith('_atom_site_fract_x')
+                            for h in atom_headers)
+                has_y = any(h.lower().startswith('_atom_site_fract_y')
+                            for h in atom_headers)
+                has_z = any(h.lower().startswith('_atom_site_fract_z')
+                            for h in atom_headers)
+                # If we have x, y, z columns, we're ready to parse atom data
+                if has_x and has_y and has_z:
+                    in_atom_loop = True  # Set flag: next non-header lines are atom data
+                continue  # Move to next line
+
+            # Parse symmetry operations
+            if (len(atom_headers) == 1 and
+                    atom_headers[0].lower().startswith('_space_group_symop_operation_xyz') and
+                    not line.startswith('_') and ',' in line):
+                sym_ops.append(line.strip().strip("'\""))
+                continue
+
+            # ====================================================================
+            # PARSE ATOM POSITIONS
+            # ====================================================================
+            # When we're in an atom loop and the line doesn't start with '_',
+            # it's a data row containing atom information.
+            #
+            # Example data row:
+            #   0.0  0.0  0.0  Li  1.0  0.05
+            #   ↑    ↑    ↑    ↑    ↑    ↑
+            #   x    y    z    sym  occ  uiso
+            #
+            # The order of values matches the order of headers we collected earlier.
+            # ====================================================================
+            if in_atom_loop and not line.startswith('_'):
+                # Split line into tokens (values separated by whitespace)
+                toks = line.split()
+                # Need at least 4 tokens (x, y, z, symbol)
+                if len(toks) < 4:
+                    continue  # Skip malformed lines
+
+                # ================================================================
+                # CREATE HEADER-TO-COLUMN-INDEX MAPPING
+                # ================================================================
+                # We collected headers in order: ['_atom_site_fract_x', '_atom_site_fract_y', ...]
+                # Now we create a dictionary mapping header name → column index
+                #
+                # Example:
+                #   headers = ['_atom_site_fract_x', '_atom_site_fract_y', '_atom_site_type_symbol']
+                #   header_map = {
+                #       '_atom_site_fract_x': 0,
+                #       '_atom_site_fract_y': 1,
+                #       '_atom_site_type_symbol': 2
+                #   }
+                #
+                # This lets us find which column contains which data.
+                # ================================================================
+                header_map = {h.lower(): i for i, h in enumerate(atom_headers)}
+
+                def gidx(prefix):
+                    """
+                    Get column index for a header that starts with given prefix.
+                    
+                    This helper function searches through headers to find which
+                    column contains a particular type of data.
+                    
+                    Args:
+                        prefix: Header prefix to search for (e.g., '_atom_site_fract_x')
+                    
+                    Returns:
+                        Column index (0-based), or None if not found
+                    """
+                    for h, i in header_map.items():
+                        if h.startswith(prefix):
+                            return i
+                    return None
+
+                # Find column indices for each piece of atom data
+                ix = gidx('_atom_site_fract_x')  # X coordinate column
+                iy = gidx('_atom_site_fract_y')  # Y coordinate column
+                iz = gidx('_atom_site_fract_z')  # Z coordinate column
+                isym = gidx('_atom_site_type_symbol')  # Element symbol column
+                ilab = gidx('_atom_site_label')  # Atom label column (optional)
+                iocc = gidx('_atom_site_occupancy')  # Occupancy column (optional, usually 1.0)
+                # Thermal displacement parameter (B-factor) - try multiple possible header names
+                iuiso = (gidx('_atom_site_u_iso') or
+                         gidx('_atom_site_u_iso_or_equiv') or
+                         gidx('_atom_site_u_equiv'))
+
+                try:
+                    x = float(_clean_num(toks[ix])) if ix is not None else 0.0
+                    y = float(_clean_num(toks[iy])) if iy is not None else 0.0
+                    z = float(_clean_num(toks[iz])) if iz is not None else 0.0
+                except Exception:
+                    continue
+
+                if isym is not None and isym < len(toks):
+                    sym = re.sub(r'[^A-Za-z].*', '', toks[isym])
+                elif ilab is not None and ilab < len(toks):
+                    sym = re.sub(r'[^A-Za-z].*', '', toks[ilab])
+                else:
+                    sym = 'X'
+
+                if iocc is not None and iocc < len(toks):
+                    try:
+                        occ = float(_clean_num(toks[iocc]))
+                    except Exception:
+                        occ = 1.0
+                else:
+                    occ = 1.0
+
+                if iuiso is not None and iuiso < len(toks):
+                    try:
+                        Uiso = float(_clean_num(toks[iuiso]))
+                    except Exception:
+                        Uiso = None
+                else:
+                    Uiso = None
+
+                atoms.append((sym, x, y, z, occ, Uiso))
+
+    # Validate parsed data
+    if any(v is None for v in cell.values()):
+        raise ValueError(f"Incomplete cell parameters in CIF {fname}")
+
+    if not atoms:
+        raise ValueError(f"No atoms parsed from CIF {fname}")
+
+    # Apply symmetry operations if present
+    if sym_ops:
+        seen = set()
+        expanded = []
+        if not any(op.replace(' ', '') in ('x,y,z', 'x,y,z,') for op in sym_ops):
+            sym_ops.append('x, y, z')
+
+        def eval_coord(expr, x, y, z):
+            expr = expr.strip().lower().replace(' ', '')
+            if not re.match(r'^[xyz0-9+\-*/().,/]*$', expr):
+                return x
+            try:
+                return eval(expr, {"__builtins__": {}}, {'x': x, 'y': y, 'z': z}) % 1.0
+            except Exception:
+                return x
+
+        for sym, x, y, z, occ, Uiso in atoms:
+            for op in sym_ops:
+                parts = op.strip().strip("'\"").split(',')
+                if len(parts) != 3:
+                    continue
+
+                nx = eval_coord(parts[0], x, y, z)
+                ny = eval_coord(parts[1], x, y, z)
+                nz = eval_coord(parts[2], x, y, z)
+
+                key = (round(nx, 4), round(ny, 4), round(nz, 4), sym)
+                if key in seen:
+                    continue
+
+                seen.add(key)
+                expanded.append((sym, nx, ny, nz, occ, Uiso))
+
+        if expanded:
+            atoms = expanded
+
+    return cell, atoms
+
+
+def simulate_cif_pattern_Q(fname, Qmax=10.0, dQ=0.002, peak_width=0.01,
+                           wavelength=1.5406, space_group_hint=None):
+    """Simulate powder diffraction pattern from CIF file in Q-space."""
+    cell, atoms = _parse_cif_basic(fname)
+
+    if space_group_hint is None:
+        space_group_hint = cell.get('space_group')
+
+    a, b, c = cell['a'], cell['b'], cell['c']
+    alpha = np.deg2rad(cell['alpha'])
+    beta = np.deg2rad(cell['beta'])
+    gamma = np.deg2rad(cell['gamma'])
+
+    # Build unit cell vectors
+    a_vec = np.array([a, 0, 0], dtype=float)
+    b_vec = np.array([b * np.cos(gamma), b * np.sin(gamma), 0], dtype=float)
+
+    c_x = c * np.cos(beta)
+    c_y = c * (np.cos(alpha) - np.cos(beta) * np.cos(gamma)) / np.sin(gamma)
+    c_z = np.sqrt(max(c ** 2 - c_x ** 2 - c_y ** 2, 1e-12))
+    c_vec = np.array([c_x, c_y, c_z], dtype=float)
+
+    # Calculate reciprocal lattice
+    A = np.column_stack([a_vec, b_vec, c_vec])
+    V = np.dot(a_vec, np.cross(b_vec, c_vec))
+
+    if abs(V) < 1e-10:
+        raise ValueError('Invalid cell volume')
+
+    B = 2 * np.pi * np.linalg.inv(A).T
+    b1, b2, b3 = B[:, 0], B[:, 1], B[:, 2]
+
+    a_star = np.linalg.norm(b1)
+    b_star = np.linalg.norm(b2)
+    c_star = np.linalg.norm(b3)
+
+    hmax = max(1, int(np.ceil(Qmax / a_star)))
+    kmax = max(1, int(np.ceil(Qmax / b_star)))
+    lmax = max(1, int(np.ceil(Qmax / c_star)))
+
+    Zmap = _atomic_number_table()
+
+    # Cromer-Mann coefficients for form factors
+    CM_COEFFS = {
+        'C': ([2.3100, 1.0200, 1.5886, 0.8650],
+              [20.8439, 10.2075, 0.5687, 51.6512], 0.2156),
+        'N': ([12.2126, 3.1322, 2.0125, 1.1663],
+              [0.0057, 9.8933, 28.9975, 0.5826], -11.5290),
+        'O': ([3.0485, 2.2868, 1.5463, 0.8670],
+              [13.2771, 5.7011, 0.3239, 32.9089], 0.2508),
+        'Si': ([6.2915, 3.0353, 1.9891, 1.5410],
+               [2.4386, 32.3337, 0.6785, 81.6937], 1.1407),
+        'Fe': ([11.7695, 7.3573, 3.5222, 2.3045],
+               [4.7611, 0.3072, 15.3535, 76.8805], 1.0369),
+        'Ni': ([12.8376, 7.2920, 4.4438, 2.3800],
+               [3.8785, 0.2565, 13.5290, 71.1692], 1.0341),
+        'Cu': ([13.3380, 7.1676, 5.6158, 1.6735],
+               [3.5828, 0.2470, 11.3966, 64.8126], 1.1910),
+        'Se': ([19.3319, 8.8752, 2.6959, 1.2199],
+               [6.4000, 1.4838, 19.9887, 55.4486], 1.1053),
+    }
+
+    def form_factor(sym, Q):
+        s2 = (Q / (4 * np.pi)) ** 2
+        if sym in CM_COEFFS:
+            a, b, c = CM_COEFFS[sym]
+            f = c
+            for ai, bi in zip(a, b):
+                f += ai * np.exp(-bi * s2)
+            return max(f, 0.0)
+        Z = Zmap.get(sym, 10)
+        return Z * np.exp(-0.002 * Q * Q)
+
+    # Prepare atom data
+    atom_data = []
+    for sym, x, y, z, occ, Uiso in _parse_cif_basic(fname)[1]:
+        sym_cap = sym.capitalize()
+        Biso = 8 * np.pi ** 2 * Uiso if Uiso is not None else 0.0
+        atom_data.append((sym_cap, x, y, z, occ, Biso))
+
+    def extinct(h, k, l, sg):
+        """Check if reflection is extinct due to space group symmetry."""
+        if not sg:
+            return False
+
+        sg0 = sg.lower()[0]
+
+        if sg0 == 'p':
+            return False
+        if sg0 == 'i':
+            return (h + k + l) % 2 != 0
+        if sg0 == 'f':
+            all_even = (h % 2 == 0) and (k % 2 == 0) and (l % 2 == 0)
+            all_odd = (h % 2 != 0) and (k % 2 != 0) and (l % 2 != 0)
+            return not (all_even or all_odd)
+        if sg0 == 'c':
+            return (h + k) % 2 != 0
+        if sg0 == 'r':
+            return ((-h + k + l) % 3) != 0
+
+        return False
+
+    # Calculate reflections
+    refl_map = {}
+    lam = wavelength if wavelength else 1.5406
+
+    for h in range(-hmax, hmax + 1):
+        for k in range(-kmax, kmax + 1):
+            for l in range(-lmax, lmax + 1):
+                if h == 0 and k == 0 and l == 0:
+                    continue
+                if extinct(h, k, l, space_group_hint):
+                    continue
+
+                G = h * b1 + k * b2 + l * b3
+                Q = np.linalg.norm(G)
+
+                if Q <= 0 or Q > Qmax:
+                    continue
+
+                s = (Q * lam) / (4 * np.pi)
+                if s <= 0 or s >= 1:
+                    continue
+
+                theta = np.arcsin(s)
+                s2 = (Q / (4 * np.pi)) ** 2
+
+                phases = []
+                weights = []
+
+                for sym_cap, ax, ay, az, occ, Biso in atom_data:
+                    phase = 2 * np.pi * (h * ax + k * ay + l * az)
+                    f0 = form_factor(sym_cap, Q)
+
+                    if f0 <= 1e-8:
+                        continue
+
+                    dw = np.exp(-Biso * s2) if Biso > 0 else 1.0
+                    w = f0 * occ * dw
+
+                    if w <= 0:
+                        continue
+
+                    phases.append(phase)
+                    weights.append(w)
+
+                if not weights:
+                    continue
+
+                weights = np.array(weights)
+                phases = np.array(phases)
+
+                F = np.sum(weights * np.exp(1j * phases))
+                I = (F.real ** 2 + F.imag ** 2)
+
+                if I <= 1e-14:
+                    continue
+
+                cos_2theta = np.cos(2 * theta)
+                sin_theta_sq = np.sin(theta) ** 2
+                sin_2theta = np.sin(2 * theta)
+
+                if sin_theta_sq <= 0 or sin_2theta <= 1e-12:
+                    continue
+
+                lp = (1 + cos_2theta ** 2) / (sin_theta_sq * sin_2theta)
+                qkey = round(Q, 5)
+                refl_map[qkey] = refl_map.get(qkey, 0.0) + I * lp
+
+    if not refl_map:
+        raise ValueError('No reflections in range')
+
+    # Convert to arrays and apply peak broadening
+    refl_items = sorted(refl_map.items())
+    refl_Q = np.array([k for k, _ in refl_items])
+    refl_I = np.array([v for _, v in refl_items])
+
+    Q_grid = np.arange(0, Qmax + dQ * 0.5, dQ)
+    intens = np.zeros_like(Q_grid)
+
+    for q, I in zip(refl_Q, refl_I):
+        sigma = peak_width * (0.6 + 0.4 * q / Qmax)
+        intens += I * np.exp(-0.5 * ((Q_grid - q) / sigma) ** 2)
+
+    if intens.max() > 0:
+        intens /= intens.max()
+
+    return Q_grid, intens
+
+
+def cif_reflection_positions(fname, Qmax=10.0, wavelength=1.5406,
+                             space_group_hint=None):
+    """Get list of reflection Q positions from CIF file."""
+    cell, atoms = _parse_cif_basic(fname)
+
+    if space_group_hint is None:
+        space_group_hint = cell.get('space_group')
+
+    a, b, c = cell['a'], cell['b'], cell['c']
+    alpha = np.deg2rad(cell['alpha'])
+    beta = np.deg2rad(cell['beta'])
+    gamma = np.deg2rad(cell['gamma'])
+
+    # Build unit cell vectors
+    a_vec = np.array([a, 0, 0])
+    b_vec = np.array([b * np.cos(gamma), b * np.sin(gamma), 0])
+
+    c_x = c * np.cos(beta)
+    c_y = c * (np.cos(alpha) - np.cos(beta) * np.cos(gamma)) / np.sin(gamma)
+    c_z = np.sqrt(max(c ** 2 - c_x ** 2 - c_y ** 2, 1e-12))
+    c_vec = np.array([c_x, c_y, c_z])
+
+    A = np.column_stack([a_vec, b_vec, c_vec])
+    V = np.dot(a_vec, np.cross(b_vec, c_vec))
+
+    if abs(V) < 1e-10:
+        return []
+
+    B = 2 * np.pi * np.linalg.inv(A).T
+    b1, b2, b3 = B[:, 0], B[:, 1], B[:, 2]
+
+    a_star = np.linalg.norm(b1)
+    b_star = np.linalg.norm(b2)
+    c_star = np.linalg.norm(b3)
+
+    hmax = max(1, int(np.ceil(Qmax / a_star)))
+    kmax = max(1, int(np.ceil(Qmax / b_star)))
+    lmax = max(1, int(np.ceil(Qmax / c_star)))
+
+    def extinct(h, k, l, sg):
+        """Check if reflection is extinct due to space group symmetry."""
+        if not sg:
+            return False
+
+        c0 = sg.lower()[0]
+
+        if c0 == 'i':
+            return (h + k + l) % 2 != 0
+        if c0 == 'f':
+            all_even = (h % 2 == 0 and k % 2 == 0 and l % 2 == 0)
+            all_odd = (h % 2 != 0 and k % 2 != 0 and l % 2 != 0)
+            return not (all_even or all_odd)
+        if c0 == 'c':
+            return (h + k) % 2 != 0
+        if c0 == 'r':
+            return ((-h + k + l) % 3) != 0
+
+        return False
+
+    lam = wavelength
+    refl = set()
+
+    for h in range(-hmax, hmax + 1):
+        for k in range(-kmax, kmax + 1):
+            for l in range(-lmax, lmax + 1):
+                if h == k == l == 0:
+                    continue
+                if extinct(h, k, l, space_group_hint):
+                    continue
+
+                G = h * b1 + k * b2 + l * b3
+                Q = np.linalg.norm(G)
+
+                if Q <= 0 or Q > Qmax:
+                    continue
+
+                if lam is not None:
+                    s = (Q * lam) / (4 * np.pi)
+                    if s <= 0 or s >= 1:
+                        continue
+
+                q_round = round(Q, 6)
+                refl.add(q_round)
+
+    return sorted(refl)
+
+
+# --- New helpers for hkl labeling ---
+
+def list_reflections_with_hkl(fname, Qmax=10.0, wavelength=1.5406,
+                              space_group_hint=None):
+    """Return a list of (Q_rounded, h, k, l) for reflections up to Qmax.
+
+    When wavelength is None, do not apply Bragg cutoff (enumerate by Q only).
+    Q values are rounded to 6 decimals to group symmetrically equivalent sets.
+    """
+    cell, _atoms = _parse_cif_basic(fname)
+
+    if space_group_hint is None:
+        space_group_hint = cell.get('space_group')
+
+    a, b, c = cell['a'], cell['b'], cell['c']
+    alpha = np.deg2rad(cell['alpha'])
+    beta = np.deg2rad(cell['beta'])
+    gamma = np.deg2rad(cell['gamma'])
+
+    # Build unit cell vectors
+    a_vec = np.array([a, 0, 0])
+    b_vec = np.array([b * np.cos(gamma), b * np.sin(gamma), 0])
+
+    c_x = c * np.cos(beta)
+    c_y = c * (np.cos(alpha) - np.cos(beta) * np.cos(gamma)) / np.sin(gamma)
+    c_z = np.sqrt(max(c ** 2 - c_x ** 2 - c_y ** 2, 1e-12))
+    c_vec = np.array([c_x, c_y, c_z])
+
+    A = np.column_stack([a_vec, b_vec, c_vec])
+    V = np.dot(a_vec, np.cross(b_vec, c_vec))
+
+    if abs(V) < 1e-10:
+        return []
+
+    B = 2 * np.pi * np.linalg.inv(A).T
+    b1, b2, b3 = B[:, 0], B[:, 1], B[:, 2]
+
+    a_star = np.linalg.norm(b1)
+    b_star = np.linalg.norm(b2)
+    c_star = np.linalg.norm(b3)
+
+    hmax = max(1, int(np.ceil(Qmax / a_star)))
+    kmax = max(1, int(np.ceil(Qmax / b_star)))
+    lmax = max(1, int(np.ceil(Qmax / c_star)))
+
+    def extinct(h, k, l, sg):
+        """Check if reflection is extinct due to space group symmetry."""
+        if not sg:
+            return False
+
+        c0 = sg.lower()[0]
+
+        if c0 == 'i':
+            return (h + k + l) % 2 != 0
+        if c0 == 'f':
+            all_even = (h % 2 == 0 and k % 2 == 0 and l % 2 == 0)
+            all_odd = (h % 2 != 0 and k % 2 != 0 and l % 2 != 0)
+            return not (all_even or all_odd)
+        if c0 == 'c':
+            return (h + k) % 2 != 0
+        if c0 == 'r':
+            return ((-h + k + l) % 3) != 0
+
+        return False
+
+    lam = wavelength
+    hkl_list = []
+
+    for h in range(-hmax, hmax + 1):
+        for k in range(-kmax, kmax + 1):
+            for l in range(-lmax, lmax + 1):
+                if h == k == l == 0:
+                    continue
+                if extinct(h, k, l, space_group_hint):
+                    continue
+
+                G = h * b1 + k * b2 + l * b3
+                Q = np.linalg.norm(G)
+
+                if Q <= 0 or Q > Qmax:
+                    continue
+
+                if lam is not None:
+                    s = (Q * lam) / (4 * np.pi)
+                    if s <= 0 or s >= 1:
+                        continue
+
+                q_round = round(Q, 6)
+                hkl_list.append((q_round, h, k, l))
+
+    # De-duplicate identical entries
+    seen = set()
+    uniq = []
+
+    for item in hkl_list:
+        if item in seen:
+            continue
+        seen.add(item)
+        uniq.append(item)
+
+    return uniq
+
+
+def build_hkl_label_map_from_list(hkl_list):
+    """Build a dict Q-> "(h k l), (h k l), ..." using canonical positive indices if present.
+
+    This mirrors the prior UI labeling convention.
+    """
+    by_q = {}
+
+    for q, h, k, l in hkl_list:
+        # Canonicalize sign: prefer non-negative if possible for readability
+        if h < 0 or (h == 0 and k < 0) or (h == 0 and k == 0 and l < 0):
+            h, k, l = -h, -k, -l
+        by_q.setdefault(q, set()).add((h, k, l))
+
+    label_map = {}
+
+    for q, triples in by_q.items():
+        ordered = sorted(triples)
+        nonneg_all = [t for t in ordered
+                      if t[0] >= 0 and t[1] >= 0 and t[2] >= 0]
+        use_list = nonneg_all if nonneg_all else ordered
+        label_map[q] = ", ".join(f"({h} {k} {l})" for h, k, l in use_list)
+
+    return label_map
+
+
+def build_hkl_label_map(fname, Qmax=10.0, wavelength=1.5406,
+                        space_group_hint=None):
+    """Convenience: compute label map directly from a CIF file."""
+    hkl_list = list_reflections_with_hkl(
+        fname, Qmax=Qmax, wavelength=wavelength,
+        space_group_hint=space_group_hint
+    )
+    return build_hkl_label_map_from_list(hkl_list)