matterviz 0.3.6 → 0.3.7

package/dist/src/lib/spectral/index.ts

@@ -1,8 +0,0 @@
-// Spectral visualization components (band structure, density of states, etc.)
-
-export { default as Bands } from './Bands.svelte'
-export { default as BandsAndDos } from './BandsAndDos.svelte'
-export { default as BrillouinBandsDos } from './BrillouinBandsDos.svelte'
-export { default as Dos } from './Dos.svelte'
-export * from './helpers'
-export type * from './types'

package/dist/src/lib/spectral/types.ts

@@ -1,112 +0,0 @@
-// TypeScript type definitions for band structures and density of states
-
-import type { Matrix3x3, Vec3 } from '$lib/math'
-import type { InternalPoint } from '$lib/plot'
-import type { PymatgenCompleteDos } from './helpers'
-
-export type BandStructureType = `phonon` | `electronic`
-export type PathMode = `union` | `intersection` | `strict`
-export type FrequencyUnit = `THz` | `eV` | `meV` | `Ha` | `cm-1`
-export type NormalizationMode = `max` | `sum` | `integral` | null
-
-// Q-point representation
-export interface QPoint {
-  label: string | null
-  frac_coords: Vec3
-  distance?: number
-}
-
-// Branch representation
-export interface Branch {
-  start_index: number
-  end_index: number
-  name: string
-}
-
-// Base band structure interface
-export interface BaseBandStructure {
-  recip_lattice: {
-    matrix: Matrix3x3
-  }
-  qpoints: QPoint[]
-  branches: Branch[]
-  labels_dict: Record<string, Vec3>
-  distance: number[]
-  nb_bands: number
-  bands: number[][] // [nb_bands][nb_qpoints]
-  spin_down_bands?: number[][] // [nb_bands][nb_qpoints] for spin-polarized electronic bands
-  band_widths?: number[][] // [nb_bands][nb_qpoints] - width values for fat bands visualization
-}
-
-// Configuration for fat band ribbon rendering
-export interface RibbonConfig {
-  color?: string // defaults to band line color
-  opacity?: number // default 0.3
-  max_width?: number // max ribbon half-width in pixels (default 6)
-  scale?: number // multiplier for width values (default 1)
-}
-
-// Phonon-specific band structure
-export interface PhononBandStructure extends BaseBandStructure {
-  has_imaginary_modes?: boolean
-  has_nac?: boolean
-}
-
-// Electronic band structure
-export interface ElectronicBandStructure extends BaseBandStructure {
-  is_spin_polarized: boolean
-  efermi?: number
-  is_metal?: boolean
-  band_gap?: { energy: number; direct: boolean; transition?: string }
-}
-
-// Phonon DOS: frequencies as independent variable
-export interface PhononDos {
-  type: `phonon`
-  frequencies: number[]
-  densities: number[]
-}
-// Electronic DOS: energies as independent variable
-export interface ElectronicDos {
-  type: `electronic`
-  energies: number[]
-  densities: number[] // Spin-up densities (or total if not spin-polarized)
-  spin_down_densities?: number[] // Spin-down densities (only for spin-polarized)
-  spin_polarized?: boolean
-  efermi?: number
-  dos_at_e_fermi?: number // DOS value at Fermi level
-}
-
-// Spin display mode for electronic DOS visualization
-export type SpinMode = `mirror` | `overlay` | `up_only` | `down_only` | null
-// Spin display mode for band structure visualization (no mirror mode)
-export type BandsSpinMode = Exclude<SpinMode, `mirror`>
-
-// Projected DOS type for pymatgen CompleteDos extraction
-export type PdosType = `atom` | `orbital`
-
-// Type for stacked area fill data in DOS visualization
-export interface StackedAreaData {
-  x_values: number[] // frequencies or energies
-  upper_densities: number[] // current cumulative
-  lower_densities: number[] // previous cumulative (baseline)
-  color: string
-}
-
-// Discriminated union for type-safe DOS handling
-export type DosData = PhononDos | ElectronicDos
-
-// Union type for component props that accept both normalized and pymatgen DOS formats
-export type DosInput = DosData | PymatgenCompleteDos
-
-// Line styling configuration
-export type LineKwargs =
-  | Record<string, unknown> // Single dict for all lines
-  | { acoustic?: Record<string, unknown>; optical?: Record<string, unknown> } // Per mode
-  | ((frequencies: number[], band_idx: number) => Record<string, unknown>) // Callable
-
-export interface HoveredData {
-  hovered_frequency?: number | null
-  hovered_band_point?: InternalPoint | null
-  hovered_qpoint_index?: number | null
-}

package/dist/src/lib/state.svelte.ts

@@ -1,64 +0,0 @@
-import type { ChemicalElement, ElementCategory } from '$lib/element/types'
-import { AUTO_THEME, COLOR_THEMES, THEME_TYPE } from '$lib/theme/index'
-import { DEFAULT_CATEGORY_COLORS, default_element_colors } from './colors'
-import type { Tooltip } from './plot'
-import { is_valid_theme_mode, type ThemeMode, type ThemeType } from './theme'
-
-export const selected = $state<{
-  category: ElementCategory | null
-  element: ChemicalElement | null
-  last_element: ChemicalElement | null
-  heatmap_key: keyof ChemicalElement | null
-}>({
-  category: null,
-  element: null,
-  last_element: null,
-  heatmap_key: null,
-})
-
-export const colors = $state<{
-  category: typeof DEFAULT_CATEGORY_COLORS
-  element: typeof default_element_colors
-}>({
-  category: { ...DEFAULT_CATEGORY_COLORS },
-  element: { ...default_element_colors },
-})
-
-export const tooltip = $state<Tooltip>({ show: false, x: 0, y: 0, title: ``, items: [] })
-
-export const periodic_table_state = $state({
-  show_bonding_info: false,
-  show_oxidation_state: false,
-  highlighted_elements: [] as string[],
-})
-
-// Theme state with safe initialization
-let initial_theme_mode: ThemeMode = AUTO_THEME
-let initial_system_mode: ThemeType = COLOR_THEMES.light
-
-// Safe theme initialization for test environments
-try {
-  if (typeof window !== `undefined` && globalThis.localStorage) {
-    const saved_theme = localStorage.getItem(`matterviz-theme`) ?? ``
-    initial_theme_mode = is_valid_theme_mode(saved_theme) ? saved_theme : AUTO_THEME
-  } else {
-    initial_theme_mode = AUTO_THEME
-    initial_system_mode = COLOR_THEMES.light
-  }
-} catch {
-  // Fallback for test environments or when localStorage is not available
-}
-
-export const theme_state = $state<{
-  mode: ThemeMode
-  system_mode: ThemeType
-  type: ThemeType
-}>({
-  mode: initial_theme_mode,
-  system_mode: initial_system_mode,
-  get type() {
-    // For AUTO_THEME, use system_mode, otherwise lookup the mode in THEME_TYPE
-    const effective_mode = this.mode === AUTO_THEME ? this.system_mode : this.mode
-    return THEME_TYPE[effective_mode as keyof typeof THEME_TYPE]
-  },
-})

package/dist/src/lib/structure/Arrow.svelte

@@ -1,72 +0,0 @@
-<script lang="ts">
-  import type { Vec3 } from '$lib/math'
-  import * as math from '$lib/math'
-  import { DEFAULTS } from '$lib/settings'
-  import { T } from '@threlte/core'
-  import type { ComponentProps } from 'svelte'
-  import { Euler, Quaternion, Vector3 } from 'three'
-
-  let {
-    position,
-    vector,
-    scale = DEFAULTS.structure.vector_scale,
-    color = DEFAULTS.structure.vector_color,
-    shaft_radius = DEFAULTS.structure.vector_shaft_radius,
-    arrow_head_radius = DEFAULTS.structure.vector_arrow_head_radius,
-    arrow_head_length = DEFAULTS.structure.vector_arrow_head_length,
-    ...rest
-  }: ComponentProps<typeof T.Mesh> & {
-    position: Vec3
-    vector: Vec3
-    scale?: number
-    color?: string
-    shaft_radius?: number // negative = relative to length
-    arrow_head_radius?: number
-    arrow_head_length?: number
-  } = $props()
-
-  const mag = $derived(Math.hypot(...vector))
-  const dir = $derived(
-    mag > math.EPS ? math.scale(vector, 1 / mag) : ([0, 1, 0] as Vec3),
-  )
-  const vec_len = $derived(mag * scale)
-
-  const head_len = $derived(
-    arrow_head_length < 0 ? vec_len * -arrow_head_length : arrow_head_length,
-  )
-  const shaft_len = $derived(Math.max(0, vec_len - head_len * 0.5))
-  const shaft_r = $derived(
-    shaft_radius < 0 ? shaft_len * -shaft_radius : shaft_radius,
-  )
-  const head_r = $derived(
-    arrow_head_radius < 0 ? shaft_len * -arrow_head_radius : arrow_head_radius,
-  )
-
-  const shaft_pos = $derived(
-    math.add(position, math.scale(dir, shaft_len * 0.5)) as Vec3,
-  )
-  const head_pos = $derived(
-    math.add(position, math.scale(dir, shaft_len + head_len * 0.5)) as Vec3,
-  )
-
-  const rotation = $derived.by((): Vec3 => {
-    if (mag < math.EPS) return [0, 0, 0]
-    const quat = new Quaternion().setFromUnitVectors(
-      new Vector3(0, 1, 0),
-      new Vector3(...dir),
-    )
-    return new Euler().setFromQuaternion(quat).toArray().slice(0, 3) as Vec3
-  })
-</script>
-
-{#if shaft_len > 0.01}
-  <T.Mesh {...rest} position={shaft_pos} {rotation}>
-    <T.CylinderGeometry args={[shaft_r, shaft_r, shaft_len, 12]} />
-    <T.MeshStandardMaterial {color} />
-  </T.Mesh>
-{/if}
-
-<T.Mesh {...rest} position={head_pos} {rotation}>
-  <T.ConeGeometry args={[head_r, head_len, 12]} />
-  <T.MeshStandardMaterial {color} />
-</T.Mesh>