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Structure add bindable props width, height
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Structure add pan speed tooltip
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janosh committed May 4, 2023
1 parent f557b07 commit 3921f9d
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Showing 3 changed files with 29 additions and 13 deletions.
21 changes: 12 additions & 9 deletions src/lib/Structure.svelte
Original file line number Diff line number Diff line change
@@ -1,11 +1,8 @@
<script lang="ts">
import { Canvas, OrbitControls, T } from '@threlte/core'
import {
atomic_colors,
atomic_radii,
get_elements,
type PymatgenStructure,
} from './structure'
import { Tooltip } from 'svelte-zoo'
import type { PymatgenStructure } from './structure'
import { atomic_colors, atomic_radii, get_elements } from './structure'
// output of pymatgen.core.Structure.as_dict()
export let structure: PymatgenStructure | undefined = undefined
Expand All @@ -21,7 +18,7 @@
// zoom speed. set to 0 to disable zooming.
export let zoom_speed: number = 0.3
// pan speed. set to 0 to disable panning.
export let pan_speed: number = 0.3
export let pan_speed: number = 1
// whether to show the controls panel
export let show_controls: boolean = false
// TODO whether to make the canvas fill the whole screen
Expand All @@ -40,6 +37,10 @@
export let vector_colors: [string, string, string] = ['red', 'green', 'blue']
// lattice vector origin (all arrows start from this point)
export let vector_origin: { x: number; y: number; z: number } = { x: -1, y: -1, z: -1 }
// bindable width of the canvas
export let width: number = 0
// bindable height of the canvas
export let height: number = 0
function on_keydown(event: KeyboardEvent) {
if (event.key === 'Escape') {
Expand Down Expand Up @@ -75,7 +76,7 @@
/>

{#if structure?.sites}
<div class="structure">
<div class="structure" bind:clientWidth={width} bind:clientHeight={height}>
<div class="controls">
<section>
<button class="reset-camera" on:click={reset_camera}>Reset</button>
Expand Down Expand Up @@ -121,7 +122,9 @@
<input type="range" min="0" max="2" step="0.01" bind:value={zoom_speed} />
</label>
<label>
Pan speed
<Tooltip text="pan by clicking and dragging while holding cmd, ctrl or shift">
Pan speed
</Tooltip>
<input type="range" min="0" max="2" step="0.01" bind:value={pan_speed} />
</label>
</form>
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20 changes: 16 additions & 4 deletions src/routes/(demos)/structure/+page.md
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Expand Up @@ -5,11 +5,16 @@
import { Structure, StructureCard } from '$lib'
import Select from 'svelte-multiselect'
const structs = import.meta.glob('./mp-*.json', { eager: true, as: 'raw' })
const structs = import.meta.glob(`./mp-*.json`, {
eager: true,
import: `default`,
})
let mp_id = ['mp-1234']
let mp_id = [`mp-756175`]
let width
let height
$: href = `https://materialsproject.org/materials/${mp_id[0]}`
$: structure = JSON.parse(structs[`./${mp_id[0]}.json`] ?? '{}')
$: structure = structs[`./${mp_id[0]}.json`] ?? {}
</script>
<form>
Expand All @@ -35,7 +40,8 @@
<StructureCard {structure}>
<a slot="title" {href}>{mp_id}</a>
</StructureCard>
<Structure {structure} />
<p>canvas width=<span>{width}</span>, height=<span>{height}</span></p>
<Structure {structure} bind:width bind:height />
<style>
form {
Expand All @@ -52,5 +58,11 @@
width: calc(100cqw - 2em);
z-index: 2;
}
p {
text-align: center;
}
p > span {
color: orange;
}
</style>
```
1 change: 1 addition & 0 deletions src/routes/(demos)/structure/mp-756175.json
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@@ -0,0 +1 @@
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.826368, 0.0, 6.629238458795666e-16], [1.7410127594534347e-15, 10.826368, 6.629238458795666e-16], [0.0, 0.0, 10.826368]], "pbc": [true, true, true], "a": 10.826368, "b": 10.826368, "c": 10.826368, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1268.9612356870548}, "sites": [{"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.125, 0.625, 0.125], "xyz": [1.3532960000000012, 6.7664800000000005, 1.3532960000000005], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.375, 0.875, 0.125], "xyz": [4.059888000000002, 9.473072, 1.353296000000001], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.125, 0.875, 0.375], "xyz": [1.3532960000000016, 9.473072, 4.059888000000001], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.375, 0.625, 0.375], "xyz": [4.059888000000001, 6.7664800000000005, 4.059888000000001], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.125, 0.125, 0.625], "xyz": [1.3532960000000003, 1.353296, 6.7664800000000005], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.375, 0.375, 0.625], "xyz": [4.059888000000001, 4.059888, 6.7664800000000005], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.125, 0.375, 0.875], "xyz": [1.3532960000000007, 4.059888, 9.473072], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.375, 0.125, 0.875], "xyz": [4.059888, 1.353296, 9.473072], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.625, 0.625, 0.625], "xyz": [6.766480000000001, 6.7664800000000005, 6.766480000000001], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.875, 0.875, 0.625], "xyz": [9.473072000000002, 9.473072, 6.766480000000001], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.625, 0.875, 0.875], "xyz": [6.766480000000002, 9.473072, 9.473072000000002], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.875, 0.625, 0.875], "xyz": [9.473072000000002, 6.7664800000000005, 9.473072000000002], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.625, 0.125, 0.125], "xyz": [6.7664800000000005, 1.353296, 1.3532960000000005], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.875, 0.375, 0.125], "xyz": [9.473072, 4.059888, 1.353296000000001], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.625, 0.375, 0.375], "xyz": [6.766480000000001, 4.059888, 4.059888000000001], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Zr", "oxidation_state": 4, "occu": 1}], "abc": [0.875, 0.125, 0.375], "xyz": [9.473072, 1.353296, 4.059888000000001], "label": "Zr4+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.875, 0.875, 0.125], "xyz": [9.473072000000002, 9.473072, 1.3532960000000012], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.375, 0.125, 0.375], "xyz": [4.059888, 1.353296, 4.059888000000001], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.125, 0.125, 0.125], "xyz": [1.3532960000000003, 1.353296, 1.3532960000000003], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.625, 0.875, 0.375], "xyz": [6.766480000000002, 9.473072, 4.059888000000001], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.875, 0.375, 0.625], "xyz": [9.473072, 4.059888, 6.766480000000001], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.375, 0.625, 0.875], "xyz": [4.059888000000001, 6.7664800000000005, 9.473072], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.125, 0.625, 0.625], "xyz": [1.3532960000000012, 6.7664800000000005, 6.7664800000000005], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.625, 0.375, 0.875], "xyz": [6.766480000000001, 4.059888, 9.473072], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.375, 0.875, 0.625], "xyz": [4.059888000000002, 9.473072, 6.766480000000001], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.875, 0.125, 0.875], "xyz": [9.473072, 1.353296, 9.473072], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.625, 0.125, 0.625], "xyz": [6.7664800000000005, 1.353296, 6.7664800000000005], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.125, 0.875, 0.875], "xyz": [1.3532960000000016, 9.473072, 9.473072], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.375, 0.375, 0.125], "xyz": [4.059888000000001, 4.059888, 1.3532960000000005], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.875, 0.625, 0.375], "xyz": [9.473072000000002, 6.7664800000000005, 4.059888000000001], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.625, 0.625, 0.125], "xyz": [6.766480000000001, 6.7664800000000005, 1.353296000000001], "label": "Bi3+", "properties": {}}, {"species": [{"element": "Bi", "oxidation_state": 3, "occu": 1}], "abc": [0.125, 0.375, 0.375], "xyz": [1.3532960000000007, 4.059888, 4.059888000000001], "label": "Bi3+", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.25, 0.75, 0.04061800000000004], "xyz": [2.7065920000000014, 8.119776, 0.43974541542400114], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.5, 0.0, 0.20938199999999996], "xyz": [5.413184, 0.0, 2.2668465845759997], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.790618, 0.0, 0.5], "xyz": [8.559521415424001, 0.0, 5.413184000000001], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.5, 0.709382, 0.5], "xyz": [5.413184000000001, 7.6800305845759995, 5.413184000000001], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [5.413184, 0.0, 5.413184], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.5, 0.29061800000000004, 0.5], "xyz": [5.413184000000001, 3.1463374154240005, 5.413184000000001], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.0, 0.0, 0.29061800000000004], "xyz": [0.0, 0.0, 3.1463374154240005], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.20938199999999996, 0.0, 0.5], "xyz": [2.2668465845759997, 0.0, 5.413184], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.25, 0.75, 0.45938199999999996], "xyz": [2.7065920000000014, 8.119776, 4.973438584576001], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.04061800000000004, 0.75, 0.25], "xyz": [0.4397454154240018, 8.119776, 2.7065920000000006], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.25, 0.540618, 0.25], "xyz": [2.706592000000001, 5.852929415424001, 2.7065920000000006], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.25, 0.959382, 0.25], "xyz": [2.706592000000002, 10.386622584576, 2.706592000000001], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.45938199999999996, 0.75, 0.25], "xyz": [4.973438584576001, 8.119776, 2.706592000000001], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.7065920000000006, 2.706592, 2.7065920000000006], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.25, 0.25, 0.540618], "xyz": [2.7065920000000006, 2.706592, 5.8529294154240015], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.5, 0.5, 0.709382], "xyz": [5.413184000000001, 5.413184, 7.680030584576], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.790618, 0.5, 0.0], "xyz": [8.559521415424001, 5.413184, 8.555814481213945e-16], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.5, 0.20938199999999996, 0.0], "xyz": [5.413184, 2.2668465845759997, 4.702662436377387e-16], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [5.413184000000001, 5.413184, 6.629238458795666e-16], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.5, 0.790618, 0.0], "xyz": [5.413184000000002, 8.559521415424001, 8.555814481213945e-16], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.0, 0.5, 0.790618], "xyz": [8.705063797267174e-16, 5.413184, 8.559521415424001], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.20938199999999996, 0.5, 0.0], "xyz": [2.2668465845760006, 5.413184, 4.702662436377387e-16], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.25, 0.25, 0.959382], "xyz": [2.7065920000000006, 2.706592, 10.386622584576001], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.04061800000000004, 0.25, 0.75], "xyz": [0.4397454154240009, 2.706592, 8.119776], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.25, 0.04061800000000004, 0.75], "xyz": [2.706592, 0.4397454154240005, 8.119776], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.25, 0.45938199999999996, 0.75], "xyz": [2.706592000000001, 4.973438584576, 8.119776000000002], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.45938199999999996, 0.25, 0.75], "xyz": [4.973438584576, 2.706592, 8.119776000000002], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.7065920000000014, 8.119776, 8.119776000000002], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.75, 0.75, 0.540618], "xyz": [8.119776000000002, 8.119776, 5.8529294154240015], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.0, 0.0, 0.709382], "xyz": [0.0, 0.0, 7.6800305845759995], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.29061800000000004, 0.0, 0.0], "xyz": [3.1463374154240005, 0.0, 1.926576022418279e-16], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.0, 0.709382, 0.0], "xyz": [1.2350431133265963e-15, 7.6800305845759995, 4.702662436377387e-16], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.0, 0.29061800000000004, 0.0], "xyz": [5.059696461268384e-16, 3.1463374154240005, 1.926576022418279e-16], "label": "O2-", "properties": {}}, 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1}], "abc": [0.75, 0.959382, 0.75], "xyz": [8.119776000000002, 10.386622584576, 8.119776000000002], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.959382, 0.75, 0.75], "xyz": [10.386622584576001, 8.119776, 8.119776000000002], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [8.119776, 2.706592, 8.119776000000002], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.75, 0.25, 0.04061800000000004], "xyz": [8.119776, 2.706592, 0.43974541542400114], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.0, 0.5, 0.20938199999999996], "xyz": [8.705063797267174e-16, 5.413184, 2.2668465845759997], "label": "O2-", "properties": {}}, {"species": [{"element": "O", "oxidation_state": -2, "occu": 1}], "abc": [0.29061800000000004, 0.5, 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