matterviz 0.3.6 → 0.3.7

package/dist/fermi-surface/compute.js

@@ -0,0 +1,538 @@
+// Fermi surface computation and analysis functions
+import * as math from '../math';
+import { EPS } from '../math';
+import { CLOSED_CONTOUR_TOLERANCE, IRREDUCIBLE_BZ_MIN_VERTICES, IRREDUCIBLE_BZ_TOLERANCE, SPANNING_THRESHOLD, } from './constants';
+import { marching_cubes } from './marching-cubes';
+const safe_mod = (val, dim) => ((val % dim) + dim) % dim;
+// Precompute Catmull-Rom coefficients for a given t value
+// Returns [c0, c1, c2, c3] where result = c0*p0 + c1*p1 + c2*p2 + c3*p3
+function catmull_rom_coeffs(t) {
+    const t2 = t * t;
+    const t3 = t2 * t;
+    const c1 = 0.5 * (-t + 2 * t2 - t3);
+    const c2 = 0.5 * (2 - 5 * t2 + 3 * t3);
+    const c3 = 0.5 * (t + 4 * t2 - 3 * t3);
+    const c4 = 0.5 * (-t2 + t3);
+    return [c1, c2, c3, c4];
+}
+// Tricubic interpolation with cached wrap indices and precomputed coefficients
+function tricubic_interpolate(grid, fx, fy, fz, nx, ny, nz) {
+    // Get integer and fractional parts
+    const ix = Math.floor(fx);
+    const iy = Math.floor(fy);
+    const iz = Math.floor(fz);
+    // Precompute Catmull-Rom coefficients
+    const [cx0, cx1, cx2, cx3] = catmull_rom_coeffs(fx - ix);
+    const [cy0, cy1, cy2, cy3] = catmull_rom_coeffs(fy - iy);
+    const [cz0, cz1, cz2, cz3] = catmull_rom_coeffs(fz - iz);
+    // Precompute wrapped indices (avoid modulo in inner loop)
+    const wrap_x = (v) => ((v % nx) + nx) % nx;
+    const wrap_y = (v) => ((v % ny) + ny) % ny;
+    const wrap_z = (v) => ((v % nz) + nz) % nz;
+    const wx = [wrap_x(ix - 1), wrap_x(ix), wrap_x(ix + 1), wrap_x(ix + 2)];
+    const wy = [wrap_y(iy - 1), wrap_y(iy), wrap_y(iy + 1), wrap_y(iy + 2)];
+    const wz = [wrap_z(iz - 1), wrap_z(iz), wrap_z(iz + 1), wrap_z(iz + 2)];
+    // Interpolate along z, then y, then x (fully inlined)
+    let result = 0;
+    const cx = [cx0, cx1, cx2, cx3];
+    const cy = [cy0, cy1, cy2, cy3];
+    const cz = [cz0, cz1, cz2, cz3];
+    for (let xi = 0; xi < 4; xi++) {
+        const row = grid[wx[xi]];
+        let y_sum = 0;
+        for (let yi = 0; yi < 4; yi++) {
+            const col = row[wy[yi]];
+            // Inline z interpolation
+            y_sum +=
+                cy[yi] *
+                    (cz[0] * col[wz[0]] + cz[1] * col[wz[1]] + cz[2] * col[wz[2]] + cz[3] * col[wz[3]]);
+        }
+        result += cx[xi] * y_sum;
+    }
+    return result;
+}
+// Upsample a 3D grid using tricubic interpolation for smoother surfaces
+function upsample_grid(grid, factor) {
+    if (factor <= 1)
+        return grid;
+    const nx = grid.length;
+    const ny = grid[0]?.length || 0;
+    const nz = grid[0]?.[0]?.length || 0;
+    const new_nx = Math.round(nx * factor);
+    const new_ny = Math.round(ny * factor);
+    const new_nz = Math.round(nz * factor);
+    // Precompute fractional coordinates for each axis
+    const fx_arr = new Float64Array(new_nx);
+    const fy_arr = new Float64Array(new_ny);
+    const fz_arr = new Float64Array(new_nz);
+    for (let ix = 0; ix < new_nx; ix++)
+        fx_arr[ix] = (ix / new_nx) * nx;
+    for (let iy = 0; iy < new_ny; iy++)
+        fy_arr[iy] = (iy / new_ny) * ny;
+    for (let iz = 0; iz < new_nz; iz++)
+        fz_arr[iz] = (iz / new_nz) * nz;
+    // Preallocate output grid
+    const new_grid = Array(new_nx);
+    for (let ix = 0; ix < new_nx; ix++) {
+        const fx = fx_arr[ix];
+        const iy_arr = Array(new_ny);
+        for (let iy = 0; iy < new_ny; iy++) {
+            const fy = fy_arr[iy];
+            const iz_arr = new Float64Array(new_nz);
+            for (let iz = 0; iz < new_nz; iz++) {
+                iz_arr[iz] = tricubic_interpolate(grid, fx, fy, fz_arr[iz], nx, ny, nz);
+            }
+            // Convert Float64Array back to regular array for compatibility
+            iy_arr[iy] = Array.from(iz_arr);
+        }
+        new_grid[ix] = iy_arr;
+    }
+    return new_grid;
+}
+// Extract Fermi surface from band grid data
+export function extract_fermi_surface(band_data, options = {}) {
+    const { mu = 0, wigner_seitz = true, compute_velocities = false, compute_dimensionality = false, selected_bands, interpolation_factor = 1, selected_spins, } = options;
+    const iso_value = band_data.fermi_energy + mu;
+    const isosurfaces = [];
+    let total_area = 0;
+    // Process each spin channel and band
+    for (let spin_idx = 0; spin_idx < band_data.n_spins; spin_idx++) {
+        const spin = band_data.n_spins === 2 ? (spin_idx === 0 ? `up` : `down`) : null;
+        // Skip if spin not selected
+        if (selected_spins && !selected_spins.includes(spin))
+            continue;
+        for (let band_idx = 0; band_idx < band_data.n_bands; band_idx++) {
+            // Skip if band not selected
+            if (selected_bands && !selected_bands.includes(band_idx))
+                continue;
+            const raw_energies = band_data.energies[spin_idx][band_idx];
+            // Check if Fermi level intersects this band
+            if (!band_intersects_fermi(raw_energies, iso_value))
+                continue;
+            // Apply interpolation for smoother surfaces
+            const energies = interpolation_factor > 1
+                ? upsample_grid(raw_energies, interpolation_factor)
+                : raw_energies;
+            // Extract isosurface using marching cubes
+            // Use periodic: false because BXSF grids include both endpoints (k=0 and k=1)
+            // which are equivalent due to BZ periodicity. This matches scikit-image behavior.
+            const mc_result = marching_cubes(energies, iso_value, band_data.k_lattice, {
+                periodic: false,
+                interpolate: true,
+            });
+            if (mc_result.vertices.length === 0)
+                continue;
+            // Build isosurface
+            // Note: We don't clip to Wigner-Seitz BZ here because marching cubes output is in
+            // a centered parallelepiped cell. BZ symmetry tiling in renderer handles full BZ.
+            const isosurface = {
+                vertices: mc_result.vertices,
+                faces: mc_result.faces,
+                normals: mc_result.normals,
+                band_index: band_idx,
+                spin,
+            };
+            // Compute surface area
+            isosurface.area = compute_surface_area(isosurface);
+            total_area += isosurface.area;
+            // Compute Fermi velocities if requested
+            if (compute_velocities && band_data.velocities) {
+                isosurface.properties = compute_fermi_velocities(isosurface, band_data.velocities[spin_idx][band_idx], band_data.k_lattice, band_data.k_grid);
+                isosurface.avg_velocity =
+                    isosurface.properties.reduce((s, v) => s + v, 0) / isosurface.properties.length;
+            }
+            // Compute dimensionality if requested
+            if (compute_dimensionality) {
+                const { dimensionality, orientation } = analyze_surface_topology(isosurface, null);
+                isosurface.dimensionality = dimensionality;
+                isosurface.orientation = orientation;
+            }
+            isosurfaces.push(isosurface);
+        }
+    }
+    const metadata = {
+        n_bands: band_data.n_bands,
+        n_surfaces: isosurfaces.length,
+        total_area,
+        has_spin: band_data.n_spins === 2,
+        has_velocities: compute_velocities && band_data.velocities !== undefined,
+    };
+    return {
+        isosurfaces,
+        k_lattice: band_data.k_lattice,
+        fermi_energy: band_data.fermi_energy,
+        reciprocal_cell: wigner_seitz ? `wigner_seitz` : `parallelepiped`,
+        metadata,
+    };
+}
+// Check if Fermi level intersects a band (has values both above and below)
+function band_intersects_fermi(energies, iso_value) {
+    let has_below = false;
+    let has_above = false;
+    for (const plane of energies) {
+        for (const row of plane) {
+            for (const energy of row) {
+                if (energy < iso_value)
+                    has_below = true;
+                else if (energy > iso_value)
+                    has_above = true;
+                if (has_below && has_above)
+                    return true;
+            }
+        }
+    }
+    return false;
+}
+// Compute surface area of an isosurface (assumes triangular faces from marching cubes)
+export function compute_surface_area(surface) {
+    let total_area = 0;
+    const verts = surface.vertices;
+    for (const face of surface.faces) {
+        if (face.length < 3)
+            continue;
+        const [v0x, v0y, v0z] = verts[face[0]];
+        const [v1x, v1y, v1z] = verts[face[1]];
+        const [v2x, v2y, v2z] = verts[face[2]];
+        // Inlined edge subtraction and cross product
+        const [e1x, e1y, e1z] = [v1x - v0x, v1y - v0y, v1z - v0z];
+        const [e2x, e2y, e2z] = [v2x - v0x, v2y - v0y, v2z - v0z];
+        const cx = e1y * e2z - e1z * e2y;
+        const cy = e1z * e2x - e1x * e2z;
+        const cz = e1x * e2y - e1y * e2x;
+        // Area is half the magnitude of cross product
+        total_area += Math.sqrt(cx * cx + cy * cy + cz * cz) * 0.5;
+    }
+    return total_area;
+}
+// Compute Fermi velocities at surface vertices
+function compute_fermi_velocities(surface, velocity_grid, k_lattice, k_grid) {
+    const [nx, ny, nz] = k_grid;
+    const velocities = [];
+    // Inverse of k_lattice for Cartesian to fractional conversion
+    const k_inv = math.matrix_inverse_3x3(k_lattice);
+    for (const vertex of surface.vertices) {
+        // Convert Cartesian to fractional coordinates
+        const frac = math.mat3x3_vec3_multiply(k_inv, vertex);
+        // Wrap to [0, 1)
+        const wrapped = [
+            ((frac[0] % 1) + 1) % 1,
+            ((frac[1] % 1) + 1) % 1,
+            ((frac[2] % 1) + 1) % 1,
+        ];
+        // Grid indices (with interpolation)
+        const gx = wrapped[0] * nx;
+        const gy = wrapped[1] * ny;
+        const gz = wrapped[2] * nz;
+        // Trilinear interpolation of velocity
+        const velocity = trilinear_interpolate_vec3(velocity_grid, gx, gy, gz);
+        velocities.push(Math.hypot(...velocity)); // magnitude
+    }
+    return velocities;
+}
+// Trilinear interpolation for Vec3 grid
+// Note: Assumes x, y, z are non-negative (e.g. from wrapped fractional coordinates)
+function trilinear_interpolate_vec3(grid, x, y, z) {
+    const nx = grid.length;
+    const ny = grid[0]?.length || 0;
+    const nz = grid[0]?.[0]?.length || 0;
+    // Guard against empty or malformed grids to prevent division by zero in modulo
+    if (nx === 0 || ny === 0 || nz === 0)
+        return [0, 0, 0];
+    // Use safe modulo pattern to handle negative values from floating-point edge cases
+    const x0 = safe_mod(Math.floor(x), nx);
+    const y0 = safe_mod(Math.floor(y), ny);
+    const z0 = safe_mod(Math.floor(z), nz);
+    const x1 = (x0 + 1) % nx;
+    const y1 = (y0 + 1) % ny;
+    const z1 = (z0 + 1) % nz;
+    const xd = x - Math.floor(x);
+    const yd = y - Math.floor(y);
+    const zd = z - Math.floor(z);
+    const c000 = grid[x0][y0][z0];
+    const c001 = grid[x0][y0][z1];
+    const c010 = grid[x0][y1][z0];
+    const c011 = grid[x0][y1][z1];
+    const c100 = grid[x1][y0][z0];
+    const c101 = grid[x1][y0][z1];
+    const c110 = grid[x1][y1][z0];
+    const c111 = grid[x1][y1][z1];
+    const c00 = math.lerp_vec3(c000, c100, xd);
+    const c01 = math.lerp_vec3(c001, c101, xd);
+    const c10 = math.lerp_vec3(c010, c110, xd);
+    const c11 = math.lerp_vec3(c011, c111, xd);
+    const c0 = math.lerp_vec3(c00, c10, yd);
+    const c1 = math.lerp_vec3(c01, c11, yd);
+    return math.lerp_vec3(c0, c1, zd);
+}
+// Analyze surface topology to determine dimensionality
+function analyze_surface_topology(surface, bz_data) {
+    if (surface.vertices.length === 0) {
+        return { dimensionality: `3D`, orientation: null };
+    }
+    // Check if surface spans the full BZ in each direction
+    const bz_extent = bz_data
+        ? math.compute_bounding_box(bz_data.vertices)
+        : { min: [-1, -1, -1], max: [1, 1, 1] };
+    const surface_extent = math.compute_bounding_box(surface.vertices);
+    // Check spanning in each direction
+    const spans = [false, false, false];
+    for (let axis_idx = 0; axis_idx < 3; axis_idx++) {
+        const bz_size = bz_extent.max[axis_idx] - bz_extent.min[axis_idx];
+        const surface_size = surface_extent.max[axis_idx] - surface_extent.min[axis_idx];
+        // Consider spanning if surface covers significant fraction of BZ extent
+        spans[axis_idx] = surface_size > SPANNING_THRESHOLD * bz_size;
+    }
+    const n_spanning = spans.filter(Boolean).length;
+    if (n_spanning === 0) {
+        // Closed surface, no spanning directions
+        return { dimensionality: `3D`, orientation: null };
+    }
+    else if (n_spanning === 1) {
+        // 2D sheet spanning one direction
+        const axis_idx = spans.indexOf(true);
+        const orientation = [0, 0, 0];
+        orientation[axis_idx] = 1;
+        return { dimensionality: `2D`, orientation };
+    }
+    else if (n_spanning === 2) {
+        // 1D noodle-like (tube spanning 2 directions, bounded in 1)
+        const axis_idx = spans.indexOf(false);
+        const orientation = [0, 0, 0];
+        orientation[axis_idx] = 1;
+        return { dimensionality: `1D`, orientation };
+    }
+    else {
+        // Spans all 3 directions - complex warped network
+        return { dimensionality: `quasi-2D`, orientation: null };
+    }
+}
+// Compute 2D Fermi slice along a specified plane
+export function compute_fermi_slice(fermi_data, options = {}) {
+    const { miller_indices = [0, 0, 1], distance = 0 } = options;
+    // Validate miller indices are not all zero
+    if (miller_indices[0] === 0 && miller_indices[1] === 0 && miller_indices[2] === 0) {
+        throw new Error(`Invalid miller indices [0, 0, 0]: at least one index must be non-zero to define a plane`);
+    }
+    // Compute plane normal in Cartesian coordinates
+    const plane_normal = math.add(math.add(math.scale(fermi_data.k_lattice[0], miller_indices[0]), math.scale(fermi_data.k_lattice[1], miller_indices[1])), math.scale(fermi_data.k_lattice[2], miller_indices[2]));
+    const normal_len = Math.hypot(...plane_normal);
+    if (normal_len < EPS) {
+        throw new Error(`Degenerate plane normal: k_lattice vectors produce a zero-length normal for miller indices [${miller_indices.join(`, `)}]`);
+    }
+    const unit_normal = math.normalize_vec3(plane_normal);
+    // Compute in-plane basis vectors
+    const [in_plane_u, in_plane_v] = math.compute_in_plane_basis(unit_normal);
+    // Slice each isosurface
+    const isolines = [];
+    for (const surface of fermi_data.isosurfaces) {
+        const lines = slice_surface_with_plane(surface, unit_normal, distance, in_plane_u, in_plane_v);
+        isolines.push(...lines);
+    }
+    return {
+        isolines,
+        plane_normal: unit_normal,
+        plane_distance: distance,
+        k_lattice_2d: [in_plane_u, in_plane_v],
+        metadata: {
+            n_lines: isolines.length,
+            has_properties: isolines.some((line) => line.properties !== undefined),
+        },
+    };
+}
+// Helper to create edge key (sorted vertex indices)
+const make_edge_key = (v0_idx, v1_idx) => `${Math.min(v0_idx, v1_idx)},${Math.max(v0_idx, v1_idx)}`;
+// Compute intersection point on an edge
+function compute_edge_intersection(surface, vertex_distances, v0_idx, v1_idx) {
+    const d0 = vertex_distances[v0_idx];
+    const d1 = vertex_distances[v1_idx];
+    // Edge must cross the plane (opposite signs)
+    if (d0 * d1 >= 0)
+        return null;
+    const t = d0 / (d0 - d1);
+    const v0 = surface.vertices[v0_idx];
+    const v1 = surface.vertices[v1_idx];
+    const point = [
+        v0[0] + t * (v1[0] - v0[0]),
+        v0[1] + t * (v1[1] - v0[1]),
+        v0[2] + t * (v1[2] - v0[2]),
+    ];
+    let property;
+    if (surface.properties) {
+        property =
+            surface.properties[v0_idx] +
+                t * (surface.properties[v1_idx] - surface.properties[v0_idx]);
+    }
+    return { point, property };
+}
+// Slice a surface with a plane to get isolines
+// Uses contour tracing to produce properly ordered line segments
+function slice_surface_with_plane(surface, plane_normal, plane_distance, in_plane_u, in_plane_v) {
+    if (surface.vertices.length === 0 || surface.faces.length === 0)
+        return [];
+    // Compute signed distance of each vertex to plane
+    const vertex_distances = surface.vertices.map((vert) => math.dot(vert, plane_normal) - plane_distance);
+    const face_segments = [];
+    const edge_to_faces = new Map(); // edge_key -> face indices
+    for (let face_idx = 0; face_idx < surface.faces.length; face_idx++) {
+        const face = surface.faces[face_idx];
+        if (face.length < 3)
+            continue;
+        // Find which edges of this face cross the plane
+        const crossing_edges = [];
+        for (let edge_idx = 0; edge_idx < face.length; edge_idx++) {
+            const v0_idx = face[edge_idx];
+            const v1_idx = face[(edge_idx + 1) % face.length];
+            const edge_key = make_edge_key(v0_idx, v1_idx);
+            const intersection = compute_edge_intersection(surface, vertex_distances, v0_idx, v1_idx);
+            if (intersection) {
+                crossing_edges.push({ edge_key, intersection });
+                // Register this face with the edge
+                const faces = edge_to_faces.get(edge_key) ?? [];
+                faces.push(face_idx);
+                edge_to_faces.set(edge_key, faces);
+            }
+        }
+        // A face intersected by a plane has exactly 2 crossing edges
+        if (crossing_edges.length === 2) {
+            face_segments.push({
+                face_idx,
+                edge_keys: [crossing_edges[0].edge_key, crossing_edges[1].edge_key],
+                points: [crossing_edges[0].intersection.point, crossing_edges[1].intersection.point],
+                properties: surface.properties
+                    ? [
+                        crossing_edges[0].intersection.property ?? 0,
+                        crossing_edges[1].intersection.property ?? 0,
+                    ]
+                    : undefined,
+            });
+        }
+    }
+    if (face_segments.length === 0)
+        return [];
+    // Build face_idx -> segment map for O(1) lookup
+    const face_to_segment = new Map();
+    for (const seg of face_segments) {
+        face_to_segment.set(seg.face_idx, seg);
+    }
+    // Precompute in-plane basis dot products for faster 2D projection
+    const [ux, uy, uz] = in_plane_u;
+    const [vx, vy, vz] = in_plane_v;
+    // Trace connected contours by following adjacent faces
+    const used_faces = new Set();
+    const isolines = [];
+    for (const start_segment of face_segments) {
+        if (used_faces.has(start_segment.face_idx))
+            continue;
+        // Start a new contour from this segment
+        // Use arrays that we'll reverse at the end instead of unshift (O(1) vs O(n))
+        const forward_points = [start_segment.points[1]];
+        const backward_points = [];
+        const forward_props = start_segment.properties
+            ? [start_segment.properties[1]]
+            : undefined;
+        const backward_props = start_segment.properties ? [] : undefined;
+        used_faces.add(start_segment.face_idx);
+        // Helper to trace in one direction
+        const trace_direction = (initial_edge, points, props) => {
+            let current_edge = initial_edge;
+            let found_next = true;
+            while (found_next) {
+                found_next = false;
+                const adjacent_faces = edge_to_faces.get(current_edge);
+                if (!adjacent_faces)
+                    break;
+                for (const adj_face_idx of adjacent_faces) {
+                    if (used_faces.has(adj_face_idx))
+                        continue;
+                    const adj_segment = face_to_segment.get(adj_face_idx);
+                    if (!adj_segment)
+                        continue;
+                    // Find which end connects to current_edge
+                    let next_point_idx;
+                    let next_edge;
+                    if (adj_segment.edge_keys[0] === current_edge) {
+                        next_point_idx = 1;
+                        next_edge = adj_segment.edge_keys[1];
+                    }
+                    else if (adj_segment.edge_keys[1] === current_edge) {
+                        next_point_idx = 0;
+                        next_edge = adj_segment.edge_keys[0];
+                    }
+                    else {
+                        continue;
+                    }
+                    points.push(adj_segment.points[next_point_idx]);
+                    if (props && adj_segment.properties) {
+                        props.push(adj_segment.properties[next_point_idx]);
+                    }
+                    used_faces.add(adj_face_idx);
+                    current_edge = next_edge;
+                    found_next = true;
+                    break;
+                }
+            }
+        };
+        // Trace forward and backward
+        trace_direction(start_segment.edge_keys[1], forward_points, forward_props);
+        trace_direction(start_segment.edge_keys[0], backward_points, backward_props);
+        // Combine: backward (reversed) + start_point[0] + forward
+        backward_points.reverse();
+        if (backward_props)
+            backward_props.reverse();
+        const contour_points = [
+            ...backward_points,
+            start_segment.points[0],
+            ...forward_points,
+        ];
+        const contour_props = backward_props && forward_props && start_segment.properties
+            ? [...backward_props, start_segment.properties[0], ...forward_props]
+            : undefined;
+        // Check if contour is closed
+        const first = contour_points[0];
+        const last = contour_points[contour_points.length - 1];
+        const is_closed = math.euclidean_dist(first, last) < CLOSED_CONTOUR_TOLERANCE;
+        // Project to 2D (inlined dot product for speed)
+        const points_2d = Array(contour_points.length);
+        for (let idx = 0; idx < contour_points.length; idx++) {
+            const point = contour_points[idx];
+            points_2d[idx] = [
+                point[0] * ux + point[1] * uy + point[2] * uz,
+                point[0] * vx + point[1] * vy + point[2] * vz,
+            ];
+        }
+        isolines.push({
+            points: contour_points,
+            points_2d,
+            properties: contour_props,
+            band_index: surface.band_index,
+            spin: surface.spin,
+            is_closed,
+        });
+    }
+    return isolines;
+}
+// Detect if Fermi surface data appears to cover only the irreducible BZ wedge.
+// For cubic Oh symmetry, this is the region where all vertices are in the first octant
+// (x >= 0, y >= 0, z >= 0) with some tolerance. Such data needs tiling to show the full BZ.
+export function detect_irreducible_bz(fermi_data) {
+    if (fermi_data.isosurfaces.length === 0)
+        return false;
+    // Check if all vertices are in the positive octant (with small tolerance for numerical error)
+    let all_positive = true;
+    let vertex_count = 0;
+    for (const surface of fermi_data.isosurfaces) {
+        for (const vertex of surface.vertices) {
+            vertex_count++;
+            if (vertex[0] < -IRREDUCIBLE_BZ_TOLERANCE ||
+                vertex[1] < -IRREDUCIBLE_BZ_TOLERANCE ||
+                vertex[2] < -IRREDUCIBLE_BZ_TOLERANCE) {
+                all_positive = false;
+                break;
+            }
+        }
+        if (!all_positive)
+            break;
+    }
+    // Only consider it irreducible if we have significant data and all positive
+    return all_positive && vertex_count > IRREDUCIBLE_BZ_MIN_VERTICES;
+}

package/dist/fermi-surface/constants.d.ts

@@ -0,0 +1,9 @@
+export declare const MAX_TRIANGLES_FOR_TILING = 50000;
+export declare const HOVER_THROTTLE_MS = 16;
+export declare const CLOSED_CONTOUR_TOLERANCE = 0.000001;
+export declare const IRREDUCIBLE_BZ_TOLERANCE = 0.01;
+export declare const IRREDUCIBLE_BZ_MIN_VERTICES = 10;
+export declare const SPANNING_THRESHOLD = 0.8;
+export declare const BOHR_TO_ANGSTROM = 0.529177;
+export declare const HARTREE_TO_EV = 27.2114;
+export declare const BAND_COLORS: readonly ["#e41a1c", "#377eb8", "#4daf4a", "#984ea3", "#ff7f00", "#ffff33", "#a65628", "#f781bf", "#999999", "#66c2a5"];

package/dist/fermi-surface/constants.js

@@ -0,0 +1,27 @@
+// Constants and thresholds for Fermi surface computation
+// Maximum triangles for BZ symmetry tiling (48x for Oh symmetry)
+// Above this, tiling is auto-disabled for performance
+export const MAX_TRIANGLES_FOR_TILING = 50_000;
+// Throttle interval (ms) for pointer move events during hover
+// Prevents expensive nearest-vertex O(n) lookups from causing UI jank
+export const HOVER_THROTTLE_MS = 16; // ~60fps
+// Numerical tolerances
+export const CLOSED_CONTOUR_TOLERANCE = 1e-6; // Distance threshold for detecting closed contours
+export const IRREDUCIBLE_BZ_TOLERANCE = 0.01; // Threshold for detecting irreducible BZ (vertices in positive octant)
+export const IRREDUCIBLE_BZ_MIN_VERTICES = 10; // Minimum significant vertex count for irreducible BZ detection
+export const SPANNING_THRESHOLD = 0.8; // Fraction of BZ extent a surface must cover to be considered "spanning" that direction
+export const BOHR_TO_ANGSTROM = 0.529177; // 1 Bohr = 0.529177 Angstrom
+export const HARTREE_TO_EV = 27.2114; // 1 Hartree = 27.2114 eV
+// Band colors (ColorBrewer Set1 palette for categorical data)
+export const BAND_COLORS = [
+    `#e41a1c`, // red
+    `#377eb8`, // blue
+    `#4daf4a`, // green
+    `#984ea3`, // purple
+    `#ff7f00`, // orange
+    `#ffff33`, // yellow
+    `#a65628`, // brown
+    `#f781bf`, // pink
+    `#999999`, // gray
+    `#66c2a5`, // teal
+];

package/dist/fermi-surface/export.d.ts

@@ -0,0 +1,5 @@
+import type { Scene } from 'three';
+export declare function export_to_stl(scene: Scene, filename: string): Promise<void>;
+export declare function export_to_obj(scene: Scene, filename: string): Promise<void>;
+export declare function export_to_gltf(scene: Scene, filename: string): Promise<void>;
+export declare function export_scene(scene: Scene, format: `stl` | `obj` | `gltf`, filename: string): Promise<void>;

package/dist/fermi-surface/export.js

@@ -0,0 +1,50 @@
+// Helper to trigger file download
+function download_file(content, filename, mime_type) {
+    const blob = new Blob([content], { type: mime_type });
+    const url = URL.createObjectURL(blob);
+    const link = document.createElement(`a`);
+    link.href = url;
+    link.download = filename;
+    document.body.appendChild(link);
+    link.click();
+    document.body.removeChild(link);
+    URL.revokeObjectURL(url);
+}
+// Export scene to STL format (good for 3D printing)
+export async function export_to_stl(scene, filename) {
+    const { STLExporter } = await import(`three/addons/exporters/STLExporter.js`);
+    const exporter = new STLExporter();
+    const result = exporter.parse(scene, { binary: true });
+    // Binary STL returns DataView, convert to ArrayBuffer for Blob
+    const buffer = result instanceof DataView ? result.buffer : result;
+    download_file(buffer, `${filename}.stl`, `application/octet-stream`);
+}
+// Export scene to OBJ format (widely compatible)
+export async function export_to_obj(scene, filename) {
+    const { OBJExporter } = await import(`three/addons/exporters/OBJExporter.js`);
+    const exporter = new OBJExporter();
+    const result = exporter.parse(scene);
+    download_file(result, `${filename}.obj`, `text/plain`);
+}
+// Export scene to GLTF format (modern web/AR standard)
+export async function export_to_gltf(scene, filename) {
+    const { GLTFExporter } = await import(`three/addons/exporters/GLTFExporter.js`);
+    const exporter = new GLTFExporter();
+    return new Promise((resolve, reject) => {
+        exporter.parse(scene, (gltf) => {
+            const output = JSON.stringify(gltf, null, 2);
+            download_file(output, `${filename}.gltf`, `application/json`);
+            resolve();
+        }, (error) => reject(error), { binary: false });
+    });
+}
+// Main export function that dispatches to the appropriate format
+export function export_scene(scene, format, filename) {
+    if (format === `stl`)
+        return export_to_stl(scene, filename);
+    if (format === `obj`)
+        return export_to_obj(scene, filename);
+    if (format === `gltf`)
+        return export_to_gltf(scene, filename);
+    return Promise.reject(new Error(`Unsupported export format: ${format}`));
+}

package/dist/fermi-surface/index.d.ts

@@ -0,0 +1,12 @@
+export { default as FermiSlice } from './FermiSlice.svelte';
+export { default as FermiSurface } from './FermiSurface.svelte';
+export { default as FermiSurfaceControls } from './FermiSurfaceControls.svelte';
+export { default as FermiSurfaceScene } from './FermiSurfaceScene.svelte';
+export { default as FermiSurfaceTooltip } from './FermiSurfaceTooltip.svelte';
+export * from './compute';
+export * from './constants';
+export * from './export';
+export * from './marching-cubes';
+export * from './parse';
+export * from './symmetry';
+export * from './types';

package/dist/fermi-surface/index.js

@@ -0,0 +1,13 @@
+// Fermi surface visualization module
+export { default as FermiSlice } from './FermiSlice.svelte';
+export { default as FermiSurface } from './FermiSurface.svelte';
+export { default as FermiSurfaceControls } from './FermiSurfaceControls.svelte';
+export { default as FermiSurfaceScene } from './FermiSurfaceScene.svelte';
+export { default as FermiSurfaceTooltip } from './FermiSurfaceTooltip.svelte';
+export * from './compute';
+export * from './constants';
+export * from './export';
+export * from './marching-cubes';
+export * from './parse';
+export * from './symmetry';
+export * from './types';

package/dist/fermi-surface/marching-cubes.d.ts

@@ -0,0 +1,2 @@
+export { compute_vertex_normals, marching_cubes } from '../marching-cubes';
+export type { MarchingCubesOptions, MarchingCubesResult } from '../marching-cubes';

package/dist/fermi-surface/marching-cubes.js

@@ -0,0 +1,2 @@
+// Re-export from shared location for backward compatibility
+export { compute_vertex_normals, marching_cubes } from '../marching-cubes';

package/dist/fermi-surface/parse.d.ts

@@ -0,0 +1,2 @@
+import type { BandGridData, FermiSurfaceData } from './types';
+export declare function parse_fermi_file(content: string, filename?: string): BandGridData | FermiSurfaceData | null;