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<script lang="ts">
import {afterUpdate } from "svelte";
import Dmol from "3dmol";
import {BlockLabel, Empty } from "@gradio/atoms";
import {Image} from "@gradio/icons";
export let show_label = true;
export let label: string;
export let value: { molecule: string; caption: string | null }[] | null = null;
export let columns: number | number[] | undefined = [2];
export let rows: number | number[] | undefined = undefined;
export let height: number | "auto" = "auto";
export let automatic_rotation: boolean = true;
// tracks whether the value of the gallery was reset
let was_reset = true;
$: was_reset = value == null || value.length == 0 ? true : was_reset;
let _value: { molecule: string; caption: string | null }[] | null = null;
$: _value =
value === null
? null
: value.map((data, i) => ({
molecule: data.molecule,
caption: data.caption,
}));
let client_height = 0;
let window_height = 0;
// Function to initialize 3Dmol.js for each molecule
function initializeMoleculeViewer(molecule: string, containerId: string): Dmol.GLViewer {
let viewer = Dmol.createViewer(containerId, {});
viewer.addModel(molecule, "pdb" + {_value});
viewer.setStyle({ stick: {} });
viewer.setBackgroundColor("white");
viewer.zoomTo();
viewer.render();
return viewer;
}
// Rotate the viewer automatically
function rotateMolecule(viewer: Dmol.GLViewer) {
viewer.rotate(0.3, 'y')
viewer.rotate(0.3, 'x')
requestAnimationFrame((time) => rotateMolecule(viewer));
}
// function to download the image on right click
function handleContextMenu(event) {
event.preventDefault();
// Get the data URL of the canvas
const canvas = event.target;
const canvas_id = event.currentTarget.id;
console.log(canvas_id);
var dt = canvas.toDataURL('image/png');
// Trigger the download
var link = document.createElement('a');
link.href = dt;
link.download = canvas_id + '.png';
document.body.appendChild(link);
link.click();
document.body.removeChild(link);
}
afterUpdate(() => {
// Trigger initialization when the component is mounted
if (_value) {
_value.forEach((entry, i) => {
const containerId = 'mol-canvas-id-' + (i + 1);
let viewer = initializeMoleculeViewer(entry.molecule, containerId);
if (automatic_rotation) {
rotateMolecule(viewer);
}
});
}
});
</script>
<svelte:window bind:innerHeight={window_height} />
{#if show_label}
<BlockLabel {show_label} Icon={Image} label={label || "Gallery"} />
{/if}
{#if value === null || _value === null || _value.length === 0}
<Empty unpadded_box={true} size="large"><Image /></Empty>
{:else}
<div
bind:clientHeight={client_height}
class="grid-wrap"
class:fixed-height={!height || height == "auto"}
>
<div
class="grid-container"
style="--grid-cols:{columns}; --grid-rows:{rows}; height: {height};"
class:pt-6={show_label}
>
{#each _value as entry, i}
<div
class="molecule-item molecule-lg, mol-container"
aria-label={"Molecule " + (i + 1) + " of " + _value.length}
>
<!-- svelte-ignore a11y-no-static-element-interactions -->
<div on:contextmenu={handleContextMenu} id={'mol-canvas-id-' + (i + 1)} class="mol-canvas"></div>
{#if entry.caption}
<div class="caption-label">
{entry.caption}
</div>
{/if}
</div>
{/each}
</div>
</div>
{/if}
<style lang="postcss">
.fixed-height {
min-height: var(--size-80);
max-height: 55vh;
}
@media (--screen-xl) {
.fixed-height {
min-height: 450px;
}
}
.molecule-item {
--ring-color: transparent;
position: relative;
box-shadow:
0 0 0 2px var(--ring-color),
var(--shadow-drop);
border: 1px solid var(--border-color-primary);
border-radius: var(--button-small-radius);
background: var(--background-fill-secondary);
aspect-ratio: var(--ratio-square);
width: var(--size-full);
height: var(--size-full);
overflow: clip;
}
.molecule-item:hover {
--ring-color: var(--color-accent);
filter: brightness(1.1);
}
.grid-wrap {
position: relative;
padding: var(--size-2);
height: var(--size-full);
overflow-y: scroll;
}
.grid-container {
display: grid;
position: relative;
grid-template-rows: repeat(var(--grid-rows), minmax(100px, 1fr));
grid-template-columns: repeat(var(--grid-cols), minmax(100px, 1fr));
grid-auto-rows: minmax(100px, 1fr);
gap: var(--spacing-lg);
}
.mol-canvas {
width: 100%;
height: 100%;
position: absolute;
top: 0;
left: 0;
}
.caption-label {
position: absolute;
right: var(--block-label-margin);
bottom: var(--block-label-margin);
z-index: var(--layer-1);
border-top: 1px solid var(--border-color-primary);
border-left: 1px solid var(--border-color-primary);
border-radius: var(--block-label-radius);
background: var(--background-fill-secondary);
padding: var(--block-label-padding);
max-width: 80%;
overflow: hidden;
font-size: var(--block-label-text-size);
text-align: left;
text-overflow: ellipsis;
white-space: nowrap;
}
</style>
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