matterviz 0.3.6 → 0.4.0

package/dist/src/lib/fermi-surface/symmetry.ts

@@ -1,56 +0,0 @@
-// Point group symmetry operations for Fermi surface tiling
-import type { Matrix4Tuple } from '$lib/math'
-
-// Identity 4x4 matrix (column-major for Three.js)
-// oxfmt-ignore
-export const IDENTITY_4x4: Matrix4Tuple = [1, 0, 0, 0, 0, 1, 0, 0, 0, 0, 1, 0, 0, 0, 0, 1]
-
-// All permutations of (0, 1, 2) for axis swaps
-const AXIS_PERMUTATIONS = [
-  [0, 1, 2],
-  [0, 2, 1],
-  [1, 0, 2],
-  [1, 2, 0],
-  [2, 0, 1],
-  [2, 1, 0],
-] as const
-
-// All sign combinations for coordinate flips
-const SIGN_COMBINATIONS = [
-  [1, 1, 1],
-  [1, 1, -1],
-  [1, -1, 1],
-  [1, -1, -1],
-  [-1, 1, 1],
-  [-1, 1, -1],
-  [-1, -1, 1],
-  [-1, -1, -1],
-] as const
-
-// Generate the 48 symmetry operations of the cubic Oh point group.
-// These are all combinations of axis permutations (6) and sign flips (8).
-// Used to tile the irreducible BZ to fill the full first Brillouin zone.
-function generate_oh_symmetry_matrices(): Matrix4Tuple[] {
-  const matrices: Matrix4Tuple[] = []
-
-  for (const perm of AXIS_PERMUTATIONS) {
-    for (const sign of SIGN_COMBINATIONS) {
-      // Column-major 4x4 matrix: element at (row, col) is at index col*4 + row
-      const mat: number[] = Array(16).fill(0)
-      mat[15] = 1 // w component
-
-      // Build 3x3 rotation part: M[row][col] = sign[row] if perm[row] === col
-      for (let col = 0; col < 3; col++) {
-        for (let row = 0; row < 3; row++) {
-          mat[col * 4 + row] = perm[row] === col ? sign[row] : 0
-        }
-      }
-      matrices.push(mat as Matrix4Tuple)
-    }
-  }
-
-  return matrices
-}
-
-// Pre-computed Oh symmetry matrices (48 operations)
-export const OH_SYMMETRY_MATRICES = generate_oh_symmetry_matrices()

package/dist/src/lib/fermi-surface/types.ts

@@ -1,159 +0,0 @@
-// Type definitions for Fermi surface visualization
-import type { Matrix3x3, Point2D, Vec3 } from '$lib/math'
-import type { TooltipConfig, TooltipProp } from '$lib/tooltip'
-
-// Spin channel type
-export type SpinChannel = `up` | `down` | null
-
-// Representation modes for rendering
-export type RepresentationMode = `solid` | `wireframe` | `transparent`
-
-// Property types for coloring
-export type ColorProperty = `band` | `velocity` | `spin` | `custom`
-
-// Reciprocal cell type
-export type ReciprocalCellType = `wigner_seitz` | `parallelepiped`
-
-// Dimensionality classification (following IFermi conventions)
-export type SurfaceDimensionality = `1D` | `2D` | `quasi-2D` | `3D`
-
-// Core isosurface data (output of marching cubes algorithm)
-export interface Isosurface {
-  vertices: Vec3[]
-  faces: number[][] // triangle indices (each array has 3 indices)
-  normals: Vec3[] // per-vertex normals
-  properties?: number[] // per-vertex scalar values (e.g. Fermi velocity magnitude)
-  vector_properties?: Vec3[] // per-vertex vector values (e.g. spin texture)
-  band_index: number
-  spin: SpinChannel
-  // Analysis results (computed on demand)
-  area?: number
-  dimensionality?: SurfaceDimensionality
-  orientation?: Vec3 | null // principal orientation vector for 2D surfaces
-  avg_velocity?: number
-}
-
-// Complete Fermi surface with multiple bands/isosurfaces
-export interface FermiSurfaceData {
-  isosurfaces: Isosurface[]
-  k_lattice: Matrix3x3 // reciprocal lattice vectors
-  fermi_energy: number // Fermi level in eV
-  reciprocal_cell: ReciprocalCellType
-  metadata: FermiSurfaceMetadata
-}
-
-// Metadata for Fermi surface
-export interface FermiSurfaceMetadata {
-  n_bands: number
-  n_surfaces: number
-  total_area: number // total surface area in Å⁻²
-  source_format?: string // e.g. 'bxsf', 'frmsf', 'json'
-  source_file?: string
-  has_spin?: boolean
-  has_velocities?: boolean
-  has_spin_texture?: boolean
-  is_irreducible?: boolean // true if data covers only irreducible BZ wedge (needs tiling)
-}
-
-// 5D grid types for band data. Indexing: `[spin][band][kx][ky][kz]`
-// - spin: 0=up, 1=down (non-spin-polarized has only spin=0)
-// - band: 0-based index
-// - kx/ky/kz: k-point indices (0 to k_grid[i]-1)
-export type EnergyGrid5D = number[][][][][] // scalar energies
-export type VectorGrid5D = Vec3[][][][][] // vector quantities (velocities, spin texture)
-
-// Input band energies on a 3D k-point grid (from BXSF/FRMSF files)
-export interface BandGridData {
-  energies: EnergyGrid5D // [spin][band][kx][ky][kz]
-  k_grid: Vec3 // grid dimensions
-  k_lattice: Matrix3x3 // reciprocal lattice vectors
-  fermi_energy: number
-  // Optional property grids (same shape as energies)
-  velocities?: VectorGrid5D // Fermi velocity vectors [spin][band][kx][ky][kz]
-  spin_texture?: VectorGrid5D // spin expectation values [spin][band][kx][ky][kz]
-  // Metadata
-  n_bands: number
-  n_spins: number // 1 or 2
-  origin?: Vec3 // k-space origin (default [0,0,0])
-}
-
-// 2D Fermi slice data (cross-section through the BZ)
-export interface FermiSliceData {
-  isolines: Isoline[]
-  plane_normal: Vec3
-  plane_distance: number
-  k_lattice_2d: [Vec3, Vec3] // in-plane reciprocal vectors
-  metadata: {
-    n_lines: number
-    has_properties: boolean
-  }
-}
-
-// Single isoline in a Fermi slice
-export interface Isoline {
-  points: Vec3[] // 3D coordinates of points on the isoline
-  points_2d: [number, number][] // 2D coordinates in plane basis
-  properties?: number[] // per-point scalar values
-  band_index: number
-  spin: SpinChannel
-  is_closed: boolean // whether the isoline forms a closed loop
-}
-
-// Options for Fermi surface extraction
-export interface FermiSurfaceOptions {
-  mu?: number // chemical potential offset from fermi_energy (default 0)
-  wigner_seitz?: boolean // mark as Wigner-Seitz representation in metadata (default true)
-  compute_velocities?: boolean // compute Fermi velocities (default false)
-  compute_dimensionality?: boolean // analyze surface topology (default false)
-  selected_bands?: number[] // only process specific bands (default: all)
-  selected_spins?: SpinChannel[] // only process specific spin channels
-  interpolation_factor?: number // interpolation density (default 1, no interpolation)
-}
-
-// Options for Fermi slice computation
-export interface FermiSliceOptions {
-  miller_indices?: Vec3 // plane orientation (default [0,0,1])
-  distance?: number // distance from origin along normal (default 0)
-}
-
-// Event data for file load
-export interface FermiFileLoadData {
-  fermi_data?: FermiSurfaceData
-  band_data?: BandGridData
-  filename: string
-  file_size: number
-}
-
-// Event data for errors
-export interface FermiErrorData {
-  error_msg: string
-  filename?: string
-}
-
-// Hover data emitted when user hovers over a Fermi surface
-export interface FermiHoverData {
-  band_index: number
-  spin: SpinChannel
-  position_cartesian: Vec3 // k-space coordinates in Å⁻¹
-  position_fractional: Vec3 | null // in reciprocal lattice units (null if conversion failed)
-  screen_position: Point2D
-  surface_color?: string
-  property_value?: number // nearest vertex property value
-  property_name?: string // "velocity" | "custom" | undefined
-  is_tiled?: boolean // true if from symmetry copy
-  symmetry_index?: number // 0-47 (0 = identity)
-}
-
-// Tooltip config for prefix/suffix content
-export type FermiTooltipConfig = TooltipConfig<FermiHoverData>
-export type FermiTooltipProp = TooltipProp<FermiHoverData, [{ hover_data: FermiHoverData }]>
-
-// Type guard: checks if parsed result is FermiSurfaceData (has pre-computed isosurfaces)
-export const is_fermi_surface_data = (
-  data: BandGridData | FermiSurfaceData | null,
-): data is FermiSurfaceData => data !== null && `isosurfaces` in data
-
-// Type guard: checks if parsed result is BandGridData (raw band grid, needs extraction)
-export const is_band_grid_data = (
-  data: BandGridData | FermiSurfaceData | null,
-): data is BandGridData => data !== null && `energies` in data