@czi-sds/data-viz 2.1.1 → 2.2.0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/index.cjs.d.ts +188 -13
- package/dist/index.cjs.js +2381 -649
- package/dist/index.esm.d.ts +188 -13
- package/dist/index.esm.js +2383 -652
- package/package.json +2 -2
package/dist/index.esm.js
CHANGED
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@@ -1,17 +1,20 @@
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"use client";
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import { init } from "echarts";
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import { Fragment, cloneElement, forwardRef, memo, useCallback, useContext, useEffect, useImperativeHandle, useLayoutEffect, useMemo, useRef, useState } from "react";
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import { Fragment, cloneElement, createContext, forwardRef, memo, useCallback, useContext, useEffect, useImperativeHandle, useLayoutEffect, useMemo, useRef, useState } from "react";
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import { throttle } from "lodash";
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import styled from "@emotion/styled";
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import { Fragment as Fragment$1, jsx, jsxs } from "react/jsx-runtime";
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import { Button, Legend, Theme, Tooltip, TooltipTable, defaultTheme, fontBodyXs, fontBodyXxxs, fontCodeXs, fontHeaderM, fontHeaderS, fontTabularSemiboldXxxxs, generateDiscreteColors, getCorners, getMode, getSemanticColors, getSpaces } from "@czi-sds/components";
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import { ThemeProvider, useTheme } from "@mui/material/styles";
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import { ArrowCounterClockwiseIcon, CheckIcon, CopyIcon, QuestionIcon } from "@phosphor-icons/react";
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import { ApertureIcon, ArrowCounterClockwiseIcon, CheckIcon, CopyIcon, EyeIcon, EyeSlashIcon, QuestionIcon } from "@phosphor-icons/react";
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import { Color } from "molstar/lib/mol-util/color";
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import { OrderedSet } from "molstar/lib/mol-data/int";
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import { Structure, StructureElement, StructureProperties, Unit } from "molstar/lib/mol-model/structure";
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import { createPluginUI } from "molstar/lib/mol-plugin-ui";
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import { renderReact18 } from "molstar/lib/mol-plugin-ui/react18";
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import { DefaultPluginUISpec } from "molstar/lib/mol-plugin-ui/spec";
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import { PluginBehaviors } from "molstar/lib/mol-plugin/behavior";
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import { setSubtreeVisibility } from "molstar/lib/mol-plugin/behavior/static/state";
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import { PluginConfig } from "molstar/lib/mol-plugin/config";
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import { Representation } from "molstar/lib/mol-repr/representation";
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import { BehaviorSubject, Subject } from "rxjs";
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@@ -19,7 +22,6 @@ import { EveryLoci, Loci } from "molstar/lib/mol-model/loci";
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import { PluginReactContext } from "molstar/lib/mol-plugin-ui/base";
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import { ButtonsType, getButton, getButtons, getModifiers } from "molstar/lib/mol-util/input/input-observer";
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import { throttleTime } from "rxjs/operators";
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import { OrderedSet } from "molstar/lib/mol-data/int";
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import { useTheme as useTheme$1 } from "@mui/material";
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import { PluginStateObject } from "molstar/lib/mol-plugin-state/objects";
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import { getChainOptions, getModelEntityOptions, getOperatorOptions, getSequenceWrapper, getStructureOptions } from "molstar/lib/mol-plugin-ui/sequence";
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@@ -30,8 +32,11 @@ import { Toasts } from "molstar/lib/mol-plugin-ui/toast";
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import { Viewport } from "molstar/lib/mol-plugin-ui/viewport";
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import { PluginCommands } from "molstar/lib/mol-plugin/commands";
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import { Vec3 } from "molstar/lib/mol-math/linear-algebra";
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import { BondType } from "molstar/lib/mol-model/structure/model/types";
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import { elementLabel } from "molstar/lib/mol-theme/label";
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import { MolScriptBuilder } from "molstar/lib/mol-script/language/builder";
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import { CustomElementProperty } from "molstar/lib/mol-model-props/common/custom-element-property";
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import {
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import { StructureFocusRepresentation } from "molstar/lib/mol-plugin/behavior/dynamic/selection/structure-focus-representation";
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//#region src/common/colorScales.ts
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/**
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* Perceptually uniform sequential scale (matplotlib's plasma), the default for
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@@ -549,6 +554,191 @@ var HeatmapChart_default = memo(forwardRef((props, ref) => {
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else ref.current = element;
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}
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}));
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//#endregion
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//#region src/core/ProteinStructureViewer/components/ChainLegend/style.ts
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/** Opacity applied to a hidden chain's row, so it reads as off but reachable. */
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const HIDDEN_OPACITY = .4;
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/** Side of the color swatch. */
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const SWATCH_SIZE = 8;
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/**
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* The rows, stacked and right-aligned against the color key beside them.
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*
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* Pointer events are switched back on here: the legend overlay turns them off
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* so drags meant for the structure are not intercepted, and this is one of the
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* two places in it that has to be clickable.
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*/
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const ChainRowList = styled("div")`
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display: flex;
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flex-direction: column;
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align-items: flex-end;
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pointer-events: auto;
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max-height: 80px;
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overflow-y: auto;
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`;
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const ChainRow = styled("div")`
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display: flex;
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align-items: center;
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${(props) => {
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const spaces = getSpaces(props);
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return `
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gap: ${spaces === null || spaces === void 0 ? void 0 : spaces.xs}px;
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`;
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}}
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`;
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const ChainSwatch = styled("div")`
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flex: none;
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width: ${SWATCH_SIZE}px;
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height: ${SWATCH_SIZE}px;
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border-radius: 1px;
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${(props) => `
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background-color: ${props.swatchColor};
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opacity: ${props.isHidden ? HIDDEN_OPACITY : 1};
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`}
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`;
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/**
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* A swatch quartered into a grid, for a coloring no single color stands for.
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*
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* Occupies the same box as the solid swatch so the rows stay aligned whichever
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* one a chain gets, with a hairline gap between the quadrants to read as four
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* colors rather than one blurred square.
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*/
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const ChainSwatchGrid = styled("div")`
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flex: none;
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display: grid;
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grid-template-columns: repeat(2, 1fr);
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grid-template-rows: repeat(2, 1fr);
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gap: 0px;
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width: ${SWATCH_SIZE}px;
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height: ${SWATCH_SIZE}px;
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border-radius: 1px;
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overflow: hidden;
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${(props) => `
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opacity: ${props.isHidden ? HIDDEN_OPACITY : 1};
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`}
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`;
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const ChainSwatchQuadrant = styled("div")`
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${(props) => `
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background-color: ${props.swatchColor};
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`}
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`;
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/**
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* Selects the whole chain, or clears it when it is already the selection. A
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* button so it is reachable from the keyboard.
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*/
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const ChainLabel$1 = styled("button")`
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${fontBodyXxxs}
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padding: 0;
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border: none;
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background: none;
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${(props) => {
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var _semanticColors$base, _semanticColors$base2, _semanticColors$base3;
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const semanticColors = getSemanticColors(props);
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return `
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color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base = semanticColors.base) === null || _semanticColors$base === void 0 ? void 0 : _semanticColors$base.textSecondary};
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cursor: ${props.isHidden ? "default" : "pointer"};
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font-weight: ${props.isSelected ? 600 : "inherit"};
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opacity: ${props.isHidden ? HIDDEN_OPACITY : 1};
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&:hover {
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color: ${props.isHidden ? semanticColors === null || semanticColors === void 0 || (_semanticColors$base2 = semanticColors.base) === null || _semanticColors$base2 === void 0 ? void 0 : _semanticColors$base2.textSecondary : semanticColors === null || semanticColors === void 0 || (_semanticColors$base3 = semanticColors.base) === null || _semanticColors$base3 === void 0 ? void 0 : _semanticColors$base3.textPrimary};
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}
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`;
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}}
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`;
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const VisibilityToggle = styled("button")`
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display: flex;
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align-items: center;
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padding: 0;
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border: none;
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background: none;
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cursor: pointer;
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margin-top: 1px;
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${(props) => {
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var _semanticColors$base4, _semanticColors$base5;
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const semanticColors = getSemanticColors(props);
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return `
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color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base4 = semanticColors.base) === null || _semanticColors$base4 === void 0 ? void 0 : _semanticColors$base4.textTertiaryOnDark};
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&:hover {
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color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base5 = semanticColors.base) === null || _semanticColors$base5 === void 0 ? void 0 : _semanticColors$base5.textPrimary};
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}
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svg {
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display: block;
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}
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`;
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}}
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`;
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//#endregion
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//#region src/core/ProteinStructureViewer/components/ChainLegend/index.tsx
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/**
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* Lists the structure's chains, each with its color and a visibility toggle.
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*
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* Only drawn for a complex: one chain needs no key to tell it from anything,
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* and hiding it would leave an empty canvas with no way back. Its home is the
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* legend rather than the sequence panel so that it survives
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* `showSequenceViewer={false}`, where the chains would otherwise have nowhere
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* to be listed.
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*/
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function ChainLegend({ bandColors, chainColors, chains, hiddenChains, onChainHover, onChainSelect, onChainToggle, selectedChains }) {
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if (chains.length < 2) return null;
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return /* @__PURE__ */ jsx(ChainRowList, { children: chains.map((chain) => {
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var _selectedChains$has;
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const hidden = hiddenChains.has(chain.chainId);
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const selected = (_selectedChains$has = selectedChains === null || selectedChains === void 0 ? void 0 : selectedChains.has(chain.chainId)) !== null && _selectedChains$has !== void 0 ? _selectedChains$has : false;
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const color = chainColors === null || chainColors === void 0 ? void 0 : chainColors.get(chain.chainId);
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return /* @__PURE__ */ jsxs(ChainRow, {
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onBlur: () => onChainHover === null || onChainHover === void 0 ? void 0 : onChainHover(null),
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onFocus: () => onChainHover === null || onChainHover === void 0 ? void 0 : onChainHover(chain.chainId),
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onMouseEnter: () => onChainHover === null || onChainHover === void 0 ? void 0 : onChainHover(chain.chainId),
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onMouseLeave: () => onChainHover === null || onChainHover === void 0 ? void 0 : onChainHover(null),
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children: [
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/* @__PURE__ */ jsx(Tooltip, {
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arrow: true,
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placement: "top",
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disableInteractive: true,
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title: hidden ? `Chain ${chain.label} is hidden` : `Click to ${selected ? "deselect" : "select"} Chain ${chain.label}`,
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children: /* @__PURE__ */ jsxs(ChainLabel$1, {
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"aria-pressed": selected,
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disabled: hidden,
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isHidden: hidden,
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isSelected: selected,
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onClick: () => onChainSelect(chain.chainId),
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type: "button",
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children: ["Chain ", chain.label]
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})
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}),
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color !== void 0 && /* @__PURE__ */ jsx(ChainSwatch, {
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isHidden: hidden,
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swatchColor: color
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}),
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color === void 0 && bandColors !== void 0 && /* @__PURE__ */ jsx(ChainSwatchGrid, {
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isHidden: hidden,
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children: bandColors.map((band) => /* @__PURE__ */ jsx(ChainSwatchQuadrant, { swatchColor: band }, band))
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}),
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/* @__PURE__ */ jsx(Tooltip, {
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arrow: true,
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placement: "top",
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disableInteractive: true,
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title: hidden ? `Show Chain ${chain.label}` : `Hide Chain ${chain.label}`,
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children: /* @__PURE__ */ jsx(VisibilityToggle, {
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"aria-label": `${hidden ? "Show" : "Hide"} chain ${chain.label}`,
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"aria-pressed": hidden,
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onClick: () => onChainToggle(chain.chainId),
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type: "button",
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children: hidden ? /* @__PURE__ */ jsx(EyeSlashIcon, { size: 12 }) : /* @__PURE__ */ jsx(EyeIcon, { size: 12 })
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})
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})
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]
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}, chain.chainId);
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}) });
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}
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/** Height of the color bar itself. */
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const BAR_HEIGHT = 8;
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/**
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@@ -673,14 +863,24 @@ const ViewerRoot = styled("div")`
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height: 100% !important;
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}
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/*
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/*
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* The expanded layout is kept hidden because it is the one piece of Mol*
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* chrome that would escape this container: it takes the plugin out of the
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* box it was given and over the page.
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*
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* Its neighbours used to be here too - the viewport's icon column, and the
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* left, right and bottom regions. They are not any more, because hiding them
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* from here made them unreachable: Mol* already gates each of them behind a
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* PluginConfig.Viewport flag and behind layout.initial.regionState, both of
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* which a consumer can set through molstarSpec, and a display:none on top of
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* that overrode the answer. None of them shows by default - the viewer's own
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* flags and region state are what keep them away - so this only has to stay
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* out of their way.
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*
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* No backticks in here: this is inside a template literal, and one would end
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* it.
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*/
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.msp-plugin .msp-layout-expanded {
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display: none !important;
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}
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@@ -831,6 +1031,18 @@ const StatsGrid = styled("div")`
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`;
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}}
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`;
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const ChainScaleColumn = styled("div")`
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display: flex;
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flex-direction: column;
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align-items: flex-end;
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|
+
${(props) => {
|
|
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|
+
const spaces = getSpaces(props);
|
|
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|
+
return `
|
|
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|
+
gap: ${spaces === null || spaces === void 0 ? void 0 : spaces.l}px;
|
|
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|
+
`;
|
|
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|
+
}}
|
|
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|
+
`;
|
|
834
1046
|
const StatColumnWrapper = styled("div")`
|
|
835
1047
|
display: flex;
|
|
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1048
|
flex-direction: column;
|
|
@@ -923,6 +1135,19 @@ function StatColumn({ label, value }) {
|
|
|
923
1135
|
return /* @__PURE__ */ jsxs(StatColumnWrapper, { children: [/* @__PURE__ */ jsx(StatValue, { children: value }), /* @__PURE__ */ jsx(StatLabel, { children: label })] });
|
|
924
1136
|
}
|
|
925
1137
|
/**
|
|
1138
|
+
* Builds one readout slot.
|
|
1139
|
+
*
|
|
1140
|
+
* A readout covering several residues reports a mean, and the label says so:
|
|
1141
|
+
* calling it "pLDDT" while it averages ninety of them would read as a single
|
|
1142
|
+
* residue's score.
|
|
1143
|
+
*/
|
|
1144
|
+
function readoutSlot(label, value, residueCount) {
|
|
1145
|
+
return {
|
|
1146
|
+
label: residueCount > 1 ? `Mean ${label}` : label,
|
|
1147
|
+
value: value !== null ? value.toFixed(VALUE_PRECISION) : MISSING_VALUE
|
|
1148
|
+
};
|
|
1149
|
+
}
|
|
1150
|
+
/**
|
|
926
1151
|
* Stats and color key overlaid on the structure viewer.
|
|
927
1152
|
*
|
|
928
1153
|
* When a residue is selected or hovered, the whole-structure stats are replaced
|
|
@@ -932,24 +1157,19 @@ function StatColumn({ label, value }) {
|
|
|
932
1157
|
* residue takes priority so the user can inspect others without losing their
|
|
933
1158
|
* selection.
|
|
934
1159
|
*/
|
|
935
|
-
function StructureLegend({ hoveredResidue = null, scale, scaleLabel, scaleMax = null, scaleMin = 0, scaleTooltip, scaleTooltipProps, selectedResidue = null, showSequenceViewer, stats, valueLabel }) {
|
|
936
|
-
var _stats$, _stats$2, _stats$3;
|
|
1160
|
+
function StructureLegend({ chainBandColors, chainColors, chains = [], hiddenChains, hoveredResidue = null, onChainHover, onChainSelect, onChainToggle, scale, scaleLabel, scaleMax = null, scaleMin = 0, scaleTooltip, scaleTooltipProps, selectedChains, selectedResidue = null, showSequenceViewer, stats, valueLabel }) {
|
|
1161
|
+
var _activeResidue$residu, _stats$, _stats$2, _stats$3;
|
|
937
1162
|
const activeResidue = hoveredResidue !== null && hoveredResidue !== void 0 ? hoveredResidue : selectedResidue;
|
|
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1163
|
const showResidue = activeResidue !== null;
|
|
939
1164
|
const showValue = showResidue && valueLabel !== void 0;
|
|
1165
|
+
const residueCount = (_activeResidue$residu = activeResidue === null || activeResidue === void 0 ? void 0 : activeResidue.residueCount) !== null && _activeResidue$residu !== void 0 ? _activeResidue$residu : 1;
|
|
940
1166
|
const slots = [
|
|
941
1167
|
showResidue ? {
|
|
942
|
-
label: "Residue",
|
|
1168
|
+
label: residueCount > 1 ? "Selection" : "Residue",
|
|
943
1169
|
value: activeResidue.label
|
|
944
1170
|
} : (_stats$ = stats[0]) !== null && _stats$ !== void 0 ? _stats$ : null,
|
|
945
|
-
showValue ?
|
|
946
|
-
|
|
947
|
-
value: activeResidue.value !== null ? activeResidue.value.toFixed(VALUE_PRECISION) : MISSING_VALUE
|
|
948
|
-
} : (_stats$2 = stats[1]) !== null && _stats$2 !== void 0 ? _stats$2 : null,
|
|
949
|
-
showResidue ? {
|
|
950
|
-
label: "pLDDT",
|
|
951
|
-
value: activeResidue.plddt !== null ? activeResidue.plddt.toFixed(VALUE_PRECISION) : MISSING_VALUE
|
|
952
|
-
} : (_stats$3 = stats[2]) !== null && _stats$3 !== void 0 ? _stats$3 : null
|
|
1171
|
+
showValue ? readoutSlot(valueLabel, activeResidue.value, residueCount) : (_stats$2 = stats[1]) !== null && _stats$2 !== void 0 ? _stats$2 : null,
|
|
1172
|
+
showResidue ? readoutSlot("pLDDT", activeResidue.plddt, residueCount) : (_stats$3 = stats[2]) !== null && _stats$3 !== void 0 ? _stats$3 : null
|
|
953
1173
|
];
|
|
954
1174
|
return /* @__PURE__ */ jsxs(LegendOverlay, {
|
|
955
1175
|
showSequenceViewer,
|
|
@@ -960,7 +1180,16 @@ function StructureLegend({ hoveredResidue = null, scale, scaleLabel, scaleMax =
|
|
|
960
1180
|
label: slot.label,
|
|
961
1181
|
value: slot.value
|
|
962
1182
|
}, i) : /* @__PURE__ */ jsx("div", {}, i);
|
|
963
|
-
}) }),
|
|
1183
|
+
}) }), /* @__PURE__ */ jsxs(ChainScaleColumn, { children: [onChainToggle && onChainSelect && /* @__PURE__ */ jsx(ChainLegend, {
|
|
1184
|
+
bandColors: chainBandColors,
|
|
1185
|
+
chainColors,
|
|
1186
|
+
chains,
|
|
1187
|
+
hiddenChains: hiddenChains !== null && hiddenChains !== void 0 ? hiddenChains : /* @__PURE__ */ new Set(),
|
|
1188
|
+
onChainHover,
|
|
1189
|
+
onChainSelect,
|
|
1190
|
+
onChainToggle,
|
|
1191
|
+
selectedChains
|
|
1192
|
+
}), scale && /* @__PURE__ */ jsxs(ScaleColumn, { children: [/* @__PURE__ */ jsx(ColorScaleLegend, {
|
|
964
1193
|
max: scaleMax,
|
|
965
1194
|
min: scaleMin,
|
|
966
1195
|
scale
|
|
@@ -973,8 +1202,347 @@ function StructureLegend({ hoveredResidue = null, scale, scaleLabel, scaleMax =
|
|
|
973
1202
|
size: 10,
|
|
974
1203
|
weight: "bold"
|
|
975
1204
|
}) })
|
|
976
|
-
}))] })] })]
|
|
1205
|
+
}))] })] })] })]
|
|
1206
|
+
});
|
|
1207
|
+
}
|
|
1208
|
+
//#endregion
|
|
1209
|
+
//#region src/core/ProteinStructureViewer/utils/selection.ts
|
|
1210
|
+
/**
|
|
1211
|
+
* A stable string for a selection, for comparing one against another.
|
|
1212
|
+
*
|
|
1213
|
+
* A consumer holding the selection in state hands back a new object on every
|
|
1214
|
+
* render, so identity says nothing about whether the selection changed. Order
|
|
1215
|
+
* is normalized too: `{ residues: [2, 1] }` and `{ residues: [1, 2] }` select
|
|
1216
|
+
* the same residues and must not read as a change.
|
|
1217
|
+
*/
|
|
1218
|
+
function selectionKey(selection) {
|
|
1219
|
+
var _selection$residues, _selection$chains;
|
|
1220
|
+
const residues = [...new Set((_selection$residues = selection.residues) !== null && _selection$residues !== void 0 ? _selection$residues : [])].sort((a, b) => a - b);
|
|
1221
|
+
return `${[...new Set((_selection$chains = selection.chains) !== null && _selection$chains !== void 0 ? _selection$chains : [])].sort().join(",")}|${residues.join(",")}`;
|
|
1222
|
+
}
|
|
1223
|
+
/** True when the selection names nothing at all. */
|
|
1224
|
+
function isEmptySelection(selection) {
|
|
1225
|
+
var _selection$residues2, _selection$chains2;
|
|
1226
|
+
if (!selection) return true;
|
|
1227
|
+
return !((_selection$residues2 = selection.residues) === null || _selection$residues2 === void 0 ? void 0 : _selection$residues2.length) && !((_selection$chains2 = selection.chains) === null || _selection$chains2 === void 0 ? void 0 : _selection$chains2.length);
|
|
1228
|
+
}
|
|
1229
|
+
/**
|
|
1230
|
+
* The residues a selection covers, ascending and without repeats.
|
|
1231
|
+
*
|
|
1232
|
+
* Chains are expanded through `residuesByChain`, which was read off the loaded
|
|
1233
|
+
* structure, so a chain contributes exactly the residues it holds rather than
|
|
1234
|
+
* the span between its ends. A residue named directly and also carried by a
|
|
1235
|
+
* selected chain is counted once.
|
|
1236
|
+
*/
|
|
1237
|
+
function selectionResidues(selection, residuesByChain) {
|
|
1238
|
+
var _selection$residues3, _selection$chains3;
|
|
1239
|
+
const residues = new Set((_selection$residues3 = selection.residues) !== null && _selection$residues3 !== void 0 ? _selection$residues3 : []);
|
|
1240
|
+
for (const chainId of (_selection$chains3 = selection.chains) !== null && _selection$chains3 !== void 0 ? _selection$chains3 : []) {
|
|
1241
|
+
var _residuesByChain$get;
|
|
1242
|
+
for (const index of (_residuesByChain$get = residuesByChain.get(chainId)) !== null && _residuesByChain$get !== void 0 ? _residuesByChain$get : []) residues.add(index);
|
|
1243
|
+
}
|
|
1244
|
+
return [...residues].sort((a, b) => a - b);
|
|
1245
|
+
}
|
|
1246
|
+
/**
|
|
1247
|
+
* Names a selection for the legend's readout.
|
|
1248
|
+
*
|
|
1249
|
+
* A single chain is named as one, since "Chain A" says more than the number of
|
|
1250
|
+
* residues it happens to hold. Anything else is reported as a count, which is
|
|
1251
|
+
* the only thing true of every shape a selection can take. A lone residue is
|
|
1252
|
+
* named by the caller instead, which reads it back off the structure to get its
|
|
1253
|
+
* three-letter code and the number the file gives it.
|
|
1254
|
+
*/
|
|
1255
|
+
function selectionLabel(selection, residueCount) {
|
|
1256
|
+
var _selection$chains4, _selection$residues4;
|
|
1257
|
+
const chains = (_selection$chains4 = selection.chains) !== null && _selection$chains4 !== void 0 ? _selection$chains4 : [];
|
|
1258
|
+
if (chains.length === 1 && !((_selection$residues4 = selection.residues) === null || _selection$residues4 === void 0 ? void 0 : _selection$residues4.length)) return `Chain ${chains[0]}`;
|
|
1259
|
+
return `${residueCount} residues`;
|
|
1260
|
+
}
|
|
1261
|
+
/** The mean of the values `read` returns, ignoring residues without one. */
|
|
1262
|
+
function meanOverResidues(residues, read) {
|
|
1263
|
+
let sum = 0;
|
|
1264
|
+
let count = 0;
|
|
1265
|
+
for (const index of residues) {
|
|
1266
|
+
const value = read(index);
|
|
1267
|
+
if (value === null || value === void 0) continue;
|
|
1268
|
+
sum += value;
|
|
1269
|
+
count++;
|
|
1270
|
+
}
|
|
1271
|
+
return count === 0 ? null : sum / count;
|
|
1272
|
+
}
|
|
1273
|
+
//#endregion
|
|
1274
|
+
//#region src/core/ProteinStructureViewer/utils/residueLoci.ts
|
|
1275
|
+
/**
|
|
1276
|
+
* Every atom the predicate accepts, as geometry Mol* can focus, frame and mark,
|
|
1277
|
+
* or undefined when it accepts none.
|
|
1278
|
+
*
|
|
1279
|
+
* One pass over the structure rather than a pass per residue: a whole-chain
|
|
1280
|
+
* selection names hundreds of residues, and resolving them one at a time would
|
|
1281
|
+
* walk the structure once for each.
|
|
1282
|
+
*
|
|
1283
|
+
* Atoms are bucketed by the unit they belong to because element indices are
|
|
1284
|
+
* unit-local. That bucketing is also what lets a result span a chain break: it
|
|
1285
|
+
* carries an entry per unit, which is what a range across two chains needs and
|
|
1286
|
+
* what a single unit-local entry cannot express.
|
|
1287
|
+
*
|
|
1288
|
+
* Whole residues are collected rather than one atom each, since the caller
|
|
1289
|
+
* frames the camera on the loci's bounding sphere and a lone atom would zoom
|
|
1290
|
+
* far closer than the residue warrants.
|
|
1291
|
+
*/
|
|
1292
|
+
function lociMatching(structure, matches) {
|
|
1293
|
+
const location = StructureElement.Location.create(structure);
|
|
1294
|
+
const elements = [];
|
|
1295
|
+
for (const unit of structure.units) {
|
|
1296
|
+
location.unit = unit;
|
|
1297
|
+
const indices = [];
|
|
1298
|
+
for (let i = 0; i < unit.elements.length; i++) {
|
|
1299
|
+
location.element = unit.elements[i];
|
|
1300
|
+
if (matches(location)) indices.push(i);
|
|
1301
|
+
}
|
|
1302
|
+
if (indices.length > 0) elements.push({
|
|
1303
|
+
indices,
|
|
1304
|
+
unit
|
|
1305
|
+
});
|
|
1306
|
+
}
|
|
1307
|
+
if (elements.length === 0) return void 0;
|
|
1308
|
+
return StructureElement.Loci(structure, elements.map(({ indices, unit }) => ({
|
|
1309
|
+
indices: OrderedSet.ofSortedArray(indices),
|
|
1310
|
+
unit
|
|
1311
|
+
})));
|
|
1312
|
+
}
|
|
1313
|
+
/**
|
|
1314
|
+
* Every atom of the residues a selection covers, within one structure.
|
|
1315
|
+
*
|
|
1316
|
+
* `hiddenChains` is subtracted from the result. A hidden chain is not drawn, so
|
|
1317
|
+
* geometry built from it would have nothing to sit on: Mol*'s focus
|
|
1318
|
+
* representation draws its own ball-and-stick from whatever is focused, in a
|
|
1319
|
+
* part of the state tree the chain's own visibility does not reach, and a
|
|
1320
|
+
* hidden chain left in the loci would keep showing up there after its cartoon
|
|
1321
|
+
* had gone.
|
|
1322
|
+
*/
|
|
1323
|
+
function lociForSelectionInStructure(structure, selection, hiddenChains) {
|
|
1324
|
+
var _selection$residues, _selection$chains;
|
|
1325
|
+
if (isEmptySelection(selection)) return void 0;
|
|
1326
|
+
const residues = new Set((_selection$residues = selection.residues) !== null && _selection$residues !== void 0 ? _selection$residues : []);
|
|
1327
|
+
const chains = new Set((_selection$chains = selection.chains) !== null && _selection$chains !== void 0 ? _selection$chains : []);
|
|
1328
|
+
return lociMatching(structure, (location) => {
|
|
1329
|
+
const chainId = StructureProperties.chain.auth_asym_id(location);
|
|
1330
|
+
if (hiddenChains === null || hiddenChains === void 0 ? void 0 : hiddenChains.has(chainId)) return false;
|
|
1331
|
+
return residues.has(StructureProperties.residue.key(location)) || chains.has(chainId);
|
|
1332
|
+
});
|
|
1333
|
+
}
|
|
1334
|
+
/**
|
|
1335
|
+
* Every atom of one chain's polymer, in the first structure that has one.
|
|
1336
|
+
*
|
|
1337
|
+
* The polymer alone, so pointing at a chain's name lights up the cartoon the
|
|
1338
|
+
* name is captioning. The ligands sitting on the chain belong to it but are
|
|
1339
|
+
* not what it is named for, and they are drawn by a representation of their
|
|
1340
|
+
* own.
|
|
1341
|
+
*/
|
|
1342
|
+
function lociForChainPolymer(plugin, chainId) {
|
|
1343
|
+
for (const entry of plugin.managers.structure.hierarchy.current.structures) {
|
|
1344
|
+
var _entry$cell$obj;
|
|
1345
|
+
const structure = (_entry$cell$obj = entry.cell.obj) === null || _entry$cell$obj === void 0 ? void 0 : _entry$cell$obj.data;
|
|
1346
|
+
if (!structure) continue;
|
|
1347
|
+
const loci = lociMatching(structure, (location) => StructureProperties.chain.auth_asym_id(location) === chainId && StructureProperties.entity.type(location) === "polymer");
|
|
1348
|
+
if (loci) return loci;
|
|
1349
|
+
}
|
|
1350
|
+
}
|
|
1351
|
+
/**
|
|
1352
|
+
* Every atom of the residues between two 0-based indices, inclusive.
|
|
1353
|
+
*
|
|
1354
|
+
* A contiguous span is tested by comparison rather than by expanding it into a
|
|
1355
|
+
* set of indices: this runs on every residue a drag crosses, and a drag can
|
|
1356
|
+
* span the whole structure.
|
|
1357
|
+
*/
|
|
1358
|
+
function lociForResidueRange(structure, min, max) {
|
|
1359
|
+
return lociMatching(structure, (location) => {
|
|
1360
|
+
const index = StructureProperties.residue.key(location);
|
|
1361
|
+
return index >= min && index <= max;
|
|
1362
|
+
});
|
|
1363
|
+
}
|
|
1364
|
+
/**
|
|
1365
|
+
* The same, across every structure loaded into a plugin. Results are merged
|
|
1366
|
+
* into the first structure that matched: a loci belongs to one structure, and
|
|
1367
|
+
* the residue index space already spans them as though they were one.
|
|
1368
|
+
*/
|
|
1369
|
+
function lociForSelection(plugin, selection, hiddenChains) {
|
|
1370
|
+
for (const entry of plugin.managers.structure.hierarchy.current.structures) {
|
|
1371
|
+
var _entry$cell$obj2;
|
|
1372
|
+
const structure = (_entry$cell$obj2 = entry.cell.obj) === null || _entry$cell$obj2 === void 0 ? void 0 : _entry$cell$obj2.data;
|
|
1373
|
+
if (!structure) continue;
|
|
1374
|
+
const loci = lociForSelectionInStructure(structure, selection, hiddenChains);
|
|
1375
|
+
if (loci) return loci;
|
|
1376
|
+
}
|
|
1377
|
+
}
|
|
1378
|
+
//#endregion
|
|
1379
|
+
//#region src/core/ProteinStructureViewer/hooks/useChainHighlight.ts
|
|
1380
|
+
/**
|
|
1381
|
+
* What a chain lights up in while its name is under the pointer.
|
|
1382
|
+
*
|
|
1383
|
+
* Its own color rather than the theme's hover tint, because it answers a
|
|
1384
|
+
* different question. Hovering a residue asks "what is this?" and a tint is
|
|
1385
|
+
* enough; pointing at a chain's name asks "where is this chain?" of a
|
|
1386
|
+
* structure where the answer may be half the screen, and has to carry across
|
|
1387
|
+
* a cartoon already painted in the chain palette, in pLDDT bands, or in an
|
|
1388
|
+
* overlay. A saturated pink is in none of those, so it cannot be mistaken for
|
|
1389
|
+
* the structure's own coloring.
|
|
1390
|
+
*/
|
|
1391
|
+
const CHAIN_HIGHLIGHT_COLOR = Color.fromRgb(200, 45, 149);
|
|
1392
|
+
/**
|
|
1393
|
+
* Stronger than the residue hover's tint, for the same reason. A whole chain
|
|
1394
|
+
* washed in 20% pink reads as a rendering artifact; at this strength it reads
|
|
1395
|
+
* as deliberate.
|
|
1396
|
+
*/
|
|
1397
|
+
const CHAIN_HIGHLIGHT_STRENGTH = .7;
|
|
1398
|
+
/**
|
|
1399
|
+
* Lights up a whole chain in the 3D view while its name is pointed at, in the
|
|
1400
|
+
* sequence panel's captions or the chain legend's rows.
|
|
1401
|
+
*
|
|
1402
|
+
* Mol*'s marking system is what draws it, so the chain is tinted and outlined
|
|
1403
|
+
* exactly as a hovered residue is, with no geometry added to the state tree
|
|
1404
|
+
* and nothing to tear down. Marking colors are a property of the renderer
|
|
1405
|
+
* rather than of the loci, though, so the pink is swapped in for the length of
|
|
1406
|
+
* the hover and the theme's own colors handed back on the way out.
|
|
1407
|
+
*
|
|
1408
|
+
* Those colors are read off the canvas at that moment rather than passed in.
|
|
1409
|
+
* They are already derived from the theme in two places, and a third copy kept
|
|
1410
|
+
* in step by hand would be the one to drift.
|
|
1411
|
+
*/
|
|
1412
|
+
function useChainHighlight({ disabled, pluginRef }) {
|
|
1413
|
+
const borrowedRef = useRef(null);
|
|
1414
|
+
const highlightChain = useCallback((name) => {
|
|
1415
|
+
var _borrowedRef$current;
|
|
1416
|
+
const plugin = pluginRef.current;
|
|
1417
|
+
const canvas3d = plugin === null || plugin === void 0 ? void 0 : plugin.canvas3d;
|
|
1418
|
+
if (!plugin || !canvas3d) return;
|
|
1419
|
+
const chainId = disabled ? null : name;
|
|
1420
|
+
if (chainId === null) {
|
|
1421
|
+
plugin.managers.interactivity.lociHighlights.clearHighlights();
|
|
1422
|
+
const borrowed = borrowedRef.current;
|
|
1423
|
+
if (borrowed) {
|
|
1424
|
+
canvas3d.setProps({
|
|
1425
|
+
marking: { highlightEdgeColor: borrowed.highlightEdgeColor },
|
|
1426
|
+
renderer: {
|
|
1427
|
+
highlightColor: borrowed.highlightColor,
|
|
1428
|
+
highlightStrength: borrowed.highlightStrength
|
|
1429
|
+
}
|
|
1430
|
+
});
|
|
1431
|
+
borrowedRef.current = null;
|
|
1432
|
+
}
|
|
1433
|
+
return;
|
|
1434
|
+
}
|
|
1435
|
+
const loci = lociForChainPolymer(plugin, chainId);
|
|
1436
|
+
if (!loci) return;
|
|
1437
|
+
(_borrowedRef$current = borrowedRef.current) !== null && _borrowedRef$current !== void 0 || (borrowedRef.current = {
|
|
1438
|
+
highlightColor: canvas3d.props.renderer.highlightColor,
|
|
1439
|
+
highlightEdgeColor: canvas3d.props.marking.highlightEdgeColor,
|
|
1440
|
+
highlightStrength: canvas3d.props.renderer.highlightStrength
|
|
1441
|
+
});
|
|
1442
|
+
canvas3d.setProps({
|
|
1443
|
+
marking: { highlightEdgeColor: CHAIN_HIGHLIGHT_COLOR },
|
|
1444
|
+
renderer: {
|
|
1445
|
+
highlightColor: CHAIN_HIGHLIGHT_COLOR,
|
|
1446
|
+
highlightStrength: CHAIN_HIGHLIGHT_STRENGTH
|
|
1447
|
+
}
|
|
1448
|
+
});
|
|
1449
|
+
plugin.managers.interactivity.lociHighlights.highlightOnly({ loci });
|
|
1450
|
+
}, [disabled, pluginRef]);
|
|
1451
|
+
useEffect(() => () => void (borrowedRef.current = null), []);
|
|
1452
|
+
return highlightChain;
|
|
1453
|
+
}
|
|
1454
|
+
//#endregion
|
|
1455
|
+
//#region src/common/chainColors.ts
|
|
1456
|
+
/**
|
|
1457
|
+
* Default colors for telling chains apart, in assignment order.
|
|
1458
|
+
*
|
|
1459
|
+
* The Okabe-Ito qualitative palette, which is built to stay distinguishable
|
|
1460
|
+
* under every common form of color blindness - the reason to prefer it over a
|
|
1461
|
+
* hand-picked set, since a complex is read by which chain is which and a
|
|
1462
|
+
* viewer that collapses two of them into one color stops answering that.
|
|
1463
|
+
*
|
|
1464
|
+
* Its black is left out: the canvas inverts with the theme, so a chain painted
|
|
1465
|
+
* black would vanish against the dark background. The rest carry enough
|
|
1466
|
+
* lightness to hold up against both.
|
|
1467
|
+
*
|
|
1468
|
+
* Chains past the end of the palette wrap around to the start.
|
|
1469
|
+
*/
|
|
1470
|
+
const CHAIN_COLOR_PALETTE = [
|
|
1471
|
+
"#009E73",
|
|
1472
|
+
"#0072B2",
|
|
1473
|
+
"#E69F00",
|
|
1474
|
+
"#CC79A7",
|
|
1475
|
+
"#56B4E9",
|
|
1476
|
+
"#D55E00",
|
|
1477
|
+
"#F0E442"
|
|
1478
|
+
];
|
|
1479
|
+
/**
|
|
1480
|
+
* Assigns each chain a color, in the order given, with `overrides` taking
|
|
1481
|
+
* precedence by `chainId`.
|
|
1482
|
+
*
|
|
1483
|
+
* Palette positions are spent on every chain whether or not it is overridden,
|
|
1484
|
+
* so overriding one chain does not shift the colors of the others.
|
|
1485
|
+
*/
|
|
1486
|
+
function chainColorMap(chainIds, overrides) {
|
|
1487
|
+
const colors = /* @__PURE__ */ new Map();
|
|
1488
|
+
chainIds.forEach((chainId, i) => {
|
|
1489
|
+
var _overrides$chainId;
|
|
1490
|
+
const fallback = CHAIN_COLOR_PALETTE[i % CHAIN_COLOR_PALETTE.length];
|
|
1491
|
+
colors.set(chainId, (_overrides$chainId = overrides === null || overrides === void 0 ? void 0 : overrides[chainId]) !== null && _overrides$chainId !== void 0 ? _overrides$chainId : fallback);
|
|
977
1492
|
});
|
|
1493
|
+
return colors;
|
|
1494
|
+
}
|
|
1495
|
+
//#endregion
|
|
1496
|
+
//#region src/core/ProteinStructureViewer/hooks/useChains.ts
|
|
1497
|
+
/**
|
|
1498
|
+
* Reconciles the chains found in the structure with the visibility and coloring
|
|
1499
|
+
* the consumer asked for.
|
|
1500
|
+
*
|
|
1501
|
+
* Visibility is controlled when `hiddenChains` is passed and owned here when it
|
|
1502
|
+
* is not, so the legend's toggles work out of the box without taking the
|
|
1503
|
+
* decision away from a consumer that wants it. `onChainVisibilityChange` fires
|
|
1504
|
+
* either way: a consumer that only wants to follow along should not have to
|
|
1505
|
+
* take ownership to hear about it.
|
|
1506
|
+
*/
|
|
1507
|
+
function useChains({ chainColors, chains, hiddenChains, onChainVisibilityChange }) {
|
|
1508
|
+
const isControlled = hiddenChains !== void 0;
|
|
1509
|
+
const [ownHidden, setOwnHidden] = useState([]);
|
|
1510
|
+
const onChainVisibilityChangeRef = useRef(onChainVisibilityChange);
|
|
1511
|
+
onChainVisibilityChangeRef.current = onChainVisibilityChange;
|
|
1512
|
+
const chainIds = useMemo(() => chains.map((c) => c.chainId), [chains]);
|
|
1513
|
+
/**
|
|
1514
|
+
* Chains the structure no longer has cannot be unhidden through the legend,
|
|
1515
|
+
* since it has no row for them, so a stale id would hide a chain that shares
|
|
1516
|
+
* its name in the next structure. Only the uncontrolled side is pruned; a
|
|
1517
|
+
* controlled consumer owns its own list.
|
|
1518
|
+
*/
|
|
1519
|
+
useEffect(() => {
|
|
1520
|
+
if (isControlled) return;
|
|
1521
|
+
setOwnHidden((prev) => {
|
|
1522
|
+
const kept = prev.filter((id) => chainIds.includes(id));
|
|
1523
|
+
return kept.length === prev.length ? prev : kept;
|
|
1524
|
+
});
|
|
1525
|
+
}, [chainIds, isControlled]);
|
|
1526
|
+
const hiddenKey = [...isControlled ? hiddenChains : ownHidden].sort().join("\0");
|
|
1527
|
+
const hidden = useMemo(() => new Set(hiddenKey === "" ? [] : hiddenKey.split("\0")), [hiddenKey]);
|
|
1528
|
+
return {
|
|
1529
|
+
colors: useMemo(() => chainColorMap(chainIds, chainColors), [chainIds.map((id) => {
|
|
1530
|
+
var _chainColors$id;
|
|
1531
|
+
return `${id}:${(_chainColors$id = chainColors === null || chainColors === void 0 ? void 0 : chainColors[id]) !== null && _chainColors$id !== void 0 ? _chainColors$id : ""}`;
|
|
1532
|
+
}).join("\0")]),
|
|
1533
|
+
hidden,
|
|
1534
|
+
toggleChain: useCallback((chainId) => {
|
|
1535
|
+
var _onChainVisibilityCha;
|
|
1536
|
+
const next = hidden.has(chainId) ? [...hidden].filter((id) => id !== chainId) : [...hidden, chainId];
|
|
1537
|
+
const ordered = chainIds.filter((id) => next.includes(id));
|
|
1538
|
+
if (!isControlled) setOwnHidden(ordered);
|
|
1539
|
+
(_onChainVisibilityCha = onChainVisibilityChangeRef.current) === null || _onChainVisibilityCha === void 0 || _onChainVisibilityCha.call(onChainVisibilityChangeRef, ordered);
|
|
1540
|
+
}, [
|
|
1541
|
+
chainIds,
|
|
1542
|
+
hidden,
|
|
1543
|
+
isControlled
|
|
1544
|
+
])
|
|
1545
|
+
};
|
|
978
1546
|
}
|
|
979
1547
|
//#endregion
|
|
980
1548
|
//#region src/core/ProteinStructureViewer/utils/theme.ts
|
|
@@ -1036,7 +1604,7 @@ function useSubscribe(observable, handler) {
|
|
|
1036
1604
|
*/
|
|
1037
1605
|
function useViewSetting(settings, select) {
|
|
1038
1606
|
const [value, setValue] = useState(() => select(settings.value));
|
|
1039
|
-
useSubscribe(settings, (next) => setValue(select(next)));
|
|
1607
|
+
useSubscribe(settings, (next) => setValue(() => select(next)));
|
|
1040
1608
|
return value;
|
|
1041
1609
|
}
|
|
1042
1610
|
//#endregion
|
|
@@ -1065,63 +1633,418 @@ const HOVER_THROTTLE_MS = 3 * 16.666;
|
|
|
1065
1633
|
/** How long the copy button shows its confirmation state. */
|
|
1066
1634
|
const COPIED_FEEDBACK_MS = 2e3;
|
|
1067
1635
|
//#endregion
|
|
1068
|
-
//#region src/core/ProteinStructureViewer/
|
|
1069
|
-
/**
|
|
1070
|
-
|
|
1071
|
-
|
|
1072
|
-
|
|
1073
|
-
|
|
1074
|
-
|
|
1075
|
-
|
|
1076
|
-
|
|
1077
|
-
|
|
1078
|
-
|
|
1079
|
-
|
|
1080
|
-
|
|
1081
|
-
|
|
1082
|
-
|
|
1083
|
-
|
|
1084
|
-
|
|
1085
|
-
}
|
|
1086
|
-
|
|
1087
|
-
|
|
1088
|
-
|
|
1089
|
-
|
|
1090
|
-
|
|
1091
|
-
|
|
1092
|
-
|
|
1093
|
-
|
|
1094
|
-
|
|
1095
|
-
|
|
1096
|
-
|
|
1097
|
-
|
|
1098
|
-
|
|
1099
|
-
return
|
|
1100
|
-
}
|
|
1101
|
-
|
|
1102
|
-
|
|
1103
|
-
|
|
1104
|
-
|
|
1105
|
-
|
|
1106
|
-
|
|
1107
|
-
|
|
1108
|
-
|
|
1109
|
-
|
|
1110
|
-
|
|
1111
|
-
|
|
1112
|
-
|
|
1113
|
-
|
|
1114
|
-
|
|
1115
|
-
|
|
1116
|
-
|
|
1117
|
-
|
|
1118
|
-
|
|
1119
|
-
|
|
1120
|
-
|
|
1121
|
-
|
|
1122
|
-
|
|
1123
|
-
|
|
1124
|
-
|
|
1636
|
+
//#region src/core/ProteinStructureViewer/components/SequenceView/style.ts
|
|
1637
|
+
/** Height of the fade that masks residues scrolling under the panel header. */
|
|
1638
|
+
const SCROLL_FADE_HEIGHT = 8;
|
|
1639
|
+
const SequencePanel = styled("div")`
|
|
1640
|
+
display: flex;
|
|
1641
|
+
flex-direction: column;
|
|
1642
|
+
height: 100%;
|
|
1643
|
+
|
|
1644
|
+
${(props) => {
|
|
1645
|
+
var _semanticColors$base, _props$backgroundColo, _semanticColors$base2;
|
|
1646
|
+
const spaces = getSpaces(props);
|
|
1647
|
+
const semanticColors = getSemanticColors(props);
|
|
1648
|
+
return `
|
|
1649
|
+
padding: ${spaces === null || spaces === void 0 ? void 0 : spaces.m}px ${spaces === null || spaces === void 0 ? void 0 : spaces.m}px 0;
|
|
1650
|
+
border-top: 1px solid ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base = semanticColors.base) === null || _semanticColors$base === void 0 ? void 0 : _semanticColors$base.divider};
|
|
1651
|
+
background-color: ${(_props$backgroundColo = props.backgroundColor) !== null && _props$backgroundColo !== void 0 ? _props$backgroundColo : semanticColors === null || semanticColors === void 0 || (_semanticColors$base2 = semanticColors.base) === null || _semanticColors$base2 === void 0 ? void 0 : _semanticColors$base2.surfacePrimary};
|
|
1652
|
+
`;
|
|
1653
|
+
}}
|
|
1654
|
+
`;
|
|
1655
|
+
const EmptyState = styled("div")`
|
|
1656
|
+
${fontBodyXs}
|
|
1657
|
+
|
|
1658
|
+
display: flex;
|
|
1659
|
+
align-items: center;
|
|
1660
|
+
justify-content: center;
|
|
1661
|
+
height: 100%;
|
|
1662
|
+
|
|
1663
|
+
${(props) => {
|
|
1664
|
+
var _props$backgroundColo2, _semanticColors$base3, _semanticColors$base4;
|
|
1665
|
+
const spaces = getSpaces(props);
|
|
1666
|
+
const semanticColors = getSemanticColors(props);
|
|
1667
|
+
return `
|
|
1668
|
+
padding: ${spaces === null || spaces === void 0 ? void 0 : spaces.m}px;
|
|
1669
|
+
background-color: ${(_props$backgroundColo2 = props.backgroundColor) !== null && _props$backgroundColo2 !== void 0 ? _props$backgroundColo2 : semanticColors === null || semanticColors === void 0 || (_semanticColors$base3 = semanticColors.base) === null || _semanticColors$base3 === void 0 ? void 0 : _semanticColors$base3.surfaceSecondary};
|
|
1670
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base4 = semanticColors.base) === null || _semanticColors$base4 === void 0 ? void 0 : _semanticColors$base4.textTertiaryOnDark};
|
|
1671
|
+
`;
|
|
1672
|
+
}}
|
|
1673
|
+
`;
|
|
1674
|
+
const PanelHeader = styled("div")`
|
|
1675
|
+
display: flex;
|
|
1676
|
+
align-items: center;
|
|
1677
|
+
|
|
1678
|
+
${(props) => {
|
|
1679
|
+
const spaces = getSpaces(props);
|
|
1680
|
+
return `
|
|
1681
|
+
gap: ${spaces === null || spaces === void 0 ? void 0 : spaces.xs}px;
|
|
1682
|
+
`;
|
|
1683
|
+
}}
|
|
1684
|
+
`;
|
|
1685
|
+
const PanelTitle = styled("span")`
|
|
1686
|
+
${fontHeaderM}
|
|
1687
|
+
|
|
1688
|
+
${(props) => {
|
|
1689
|
+
var _semanticColors$base5;
|
|
1690
|
+
const semanticColors = getSemanticColors(props);
|
|
1691
|
+
return `
|
|
1692
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base5 = semanticColors.base) === null || _semanticColors$base5 === void 0 ? void 0 : _semanticColors$base5.textPrimary};
|
|
1693
|
+
`;
|
|
1694
|
+
}}
|
|
1695
|
+
`;
|
|
1696
|
+
const CopyButton = styled("button")`
|
|
1697
|
+
display: flex;
|
|
1698
|
+
align-items: center;
|
|
1699
|
+
padding: 0;
|
|
1700
|
+
border: none;
|
|
1701
|
+
background: none;
|
|
1702
|
+
cursor: default;
|
|
1703
|
+
|
|
1704
|
+
${(props) => {
|
|
1705
|
+
var _semanticColors$base6, _semanticColors$base7;
|
|
1706
|
+
const semanticColors = getSemanticColors(props);
|
|
1707
|
+
return `
|
|
1708
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base6 = semanticColors.base) === null || _semanticColors$base6 === void 0 ? void 0 : _semanticColors$base6.ornamentSecondary};
|
|
1709
|
+
|
|
1710
|
+
&:hover {
|
|
1711
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base7 = semanticColors.base) === null || _semanticColors$base7 === void 0 ? void 0 : _semanticColors$base7.textPrimary};
|
|
1712
|
+
}
|
|
1713
|
+
`;
|
|
1714
|
+
}}
|
|
1715
|
+
`;
|
|
1716
|
+
const ResidueCount = styled("div")`
|
|
1717
|
+
display: flex;
|
|
1718
|
+
align-items: center;
|
|
1719
|
+
margin-left: auto;
|
|
1720
|
+
|
|
1721
|
+
${(props) => {
|
|
1722
|
+
const spaces = getSpaces(props);
|
|
1723
|
+
return `
|
|
1724
|
+
gap: ${spaces === null || spaces === void 0 ? void 0 : spaces.xxs}px;
|
|
1725
|
+
`;
|
|
1726
|
+
}}
|
|
1727
|
+
`;
|
|
1728
|
+
const ResidueCountLabel = styled("span")`
|
|
1729
|
+
${fontBodyXs}
|
|
1730
|
+
|
|
1731
|
+
${(props) => {
|
|
1732
|
+
var _semanticColors$base8;
|
|
1733
|
+
const semanticColors = getSemanticColors(props);
|
|
1734
|
+
return `
|
|
1735
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base8 = semanticColors.base) === null || _semanticColors$base8 === void 0 ? void 0 : _semanticColors$base8.textTertiary};
|
|
1736
|
+
`;
|
|
1737
|
+
}}
|
|
1738
|
+
`;
|
|
1739
|
+
const ResidueCountValue = styled("span")`
|
|
1740
|
+
${fontBodyXs}
|
|
1741
|
+
|
|
1742
|
+
${(props) => {
|
|
1743
|
+
var _semanticColors$base9;
|
|
1744
|
+
const semanticColors = getSemanticColors(props);
|
|
1745
|
+
return `
|
|
1746
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base9 = semanticColors.base) === null || _semanticColors$base9 === void 0 ? void 0 : _semanticColors$base9.textPrimary};
|
|
1747
|
+
`;
|
|
1748
|
+
}}
|
|
1749
|
+
`;
|
|
1750
|
+
/**
|
|
1751
|
+
* Scroll region for the residue grid. The `::before` fade masks residues as
|
|
1752
|
+
* they scroll up under the header, so it has to start from whatever the panel
|
|
1753
|
+
* is painted with or it leaves a mismatched strip.
|
|
1754
|
+
*/
|
|
1755
|
+
const SequenceScroller = styled("div")`
|
|
1756
|
+
position: relative;
|
|
1757
|
+
flex: 1;
|
|
1758
|
+
min-height: 0;
|
|
1759
|
+
|
|
1760
|
+
${(props) => {
|
|
1761
|
+
var _props$backgroundColo3, _semanticColors$base10;
|
|
1762
|
+
const semanticColors = getSemanticColors(props);
|
|
1763
|
+
return `
|
|
1764
|
+
&::before {
|
|
1765
|
+
content: "";
|
|
1766
|
+
position: absolute;
|
|
1767
|
+
inset-inline: 0;
|
|
1768
|
+
top: 0;
|
|
1769
|
+
z-index: 10;
|
|
1770
|
+
height: ${SCROLL_FADE_HEIGHT}px;
|
|
1771
|
+
pointer-events: none;
|
|
1772
|
+
background: linear-gradient(to bottom, ${(_props$backgroundColo3 = props.backgroundColor) !== null && _props$backgroundColo3 !== void 0 ? _props$backgroundColo3 : semanticColors === null || semanticColors === void 0 || (_semanticColors$base10 = semanticColors.base) === null || _semanticColors$base10 === void 0 ? void 0 : _semanticColors$base10.surfacePrimary}, transparent);
|
|
1773
|
+
}
|
|
1774
|
+
`;
|
|
1775
|
+
}}
|
|
1776
|
+
`;
|
|
1777
|
+
/**
|
|
1778
|
+
* Residue spans are written to directly by `useResidueMarkers` rather than
|
|
1779
|
+
* re-rendered, so their hover and selection colors are set inline. Everything
|
|
1780
|
+
* here is the static styling underneath that: the monospace type, the pointer
|
|
1781
|
+
* affordance, and the superscript sequence numbers (which need their own color
|
|
1782
|
+
* rule, since they are nested inside residue spans and would otherwise inherit
|
|
1783
|
+
* the inline color).
|
|
1784
|
+
*/
|
|
1785
|
+
const SequenceScrollArea = styled("div")`
|
|
1786
|
+
height: 100%;
|
|
1787
|
+
overflow-y: auto;
|
|
1788
|
+
|
|
1789
|
+
.msp-sequence-wrapper {
|
|
1790
|
+
${fontCodeXs};
|
|
1791
|
+
font-size: 11px;
|
|
1792
|
+
line-height: 1.2;
|
|
1793
|
+
}
|
|
1794
|
+
|
|
1795
|
+
.msp-sequence-present {
|
|
1796
|
+
cursor: pointer;
|
|
1797
|
+
}
|
|
1798
|
+
|
|
1799
|
+
${(props) => {
|
|
1800
|
+
var _semanticColors$base11;
|
|
1801
|
+
const semanticColors = getSemanticColors(props);
|
|
1802
|
+
return `
|
|
1803
|
+
.msp-sequence-number {
|
|
1804
|
+
font-size: 8px;
|
|
1805
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base11 = semanticColors.base) === null || _semanticColors$base11 === void 0 ? void 0 : _semanticColors$base11.textTertiaryOnDark};
|
|
1806
|
+
}
|
|
1807
|
+
`;
|
|
1808
|
+
}}
|
|
1809
|
+
`;
|
|
1810
|
+
/**
|
|
1811
|
+
* Layout for one chain's residues.
|
|
1812
|
+
*
|
|
1813
|
+
* Residues are grouped into fixed-size sections, each one grid cell. The
|
|
1814
|
+
* equal-width auto-fill tracks and uniform gap keep the spacing between
|
|
1815
|
+
* sections identical on every row - including a partial last row, which keeps
|
|
1816
|
+
* the same column width (rather than stretching) and stacks from the leading
|
|
1817
|
+
* edge.
|
|
1818
|
+
*/
|
|
1819
|
+
const ResidueGrid = styled("div")`
|
|
1820
|
+
user-select: none;
|
|
1821
|
+
display: grid;
|
|
1822
|
+
grid-template-columns: repeat(
|
|
1823
|
+
auto-fill,
|
|
1824
|
+
minmax(${10}ch, 1fr)
|
|
1825
|
+
);
|
|
1826
|
+
gap: 8px;
|
|
1827
|
+
justify-items: start;
|
|
1828
|
+
padding-top: 6px;
|
|
1829
|
+
|
|
1830
|
+
/* Section wrappers, so a section's letters never split across lines. */
|
|
1831
|
+
& > span {
|
|
1832
|
+
white-space: nowrap;
|
|
1833
|
+
}
|
|
1834
|
+
|
|
1835
|
+
.msp-sequence-present {
|
|
1836
|
+
position: relative;
|
|
1837
|
+
display: inline-block;
|
|
1838
|
+
width: 1ch;
|
|
1839
|
+
/*
|
|
1840
|
+
* Reserves room above the letter for its superscript sequence number.
|
|
1841
|
+
* content-box clipping keeps the active fill off that gutter, so a
|
|
1842
|
+
* highlighted residue does not tint the number.
|
|
1843
|
+
*/
|
|
1844
|
+
padding-top: 8px;
|
|
1845
|
+
background-clip: content-box;
|
|
1846
|
+
text-align: center;
|
|
1847
|
+
}
|
|
1848
|
+
|
|
1849
|
+
.msp-sequence-number {
|
|
1850
|
+
position: absolute;
|
|
1851
|
+
top: 0;
|
|
1852
|
+
line-height: 1.2;
|
|
1853
|
+
white-space: nowrap;
|
|
1854
|
+
pointer-events: none;
|
|
1855
|
+
}
|
|
1856
|
+
`;
|
|
1857
|
+
/**
|
|
1858
|
+
* The row above each chain's grid: a visibility toggle and the chain's name.
|
|
1859
|
+
*
|
|
1860
|
+
* A structure with more than one chain renders one grid per chain, and without
|
|
1861
|
+
* a caption between them the grids read as a single continuous protein. The
|
|
1862
|
+
* controls sit here rather than only in the legend because this is where a
|
|
1863
|
+
* reader is already looking at one chain at a time.
|
|
1864
|
+
*/
|
|
1865
|
+
const ChainHeaderRow = styled("div")`
|
|
1866
|
+
display: flex;
|
|
1867
|
+
align-items: center;
|
|
1868
|
+
|
|
1869
|
+
${(props) => {
|
|
1870
|
+
const spaces = getSpaces(props);
|
|
1871
|
+
return `
|
|
1872
|
+
gap: ${spaces === null || spaces === void 0 ? void 0 : spaces.xxs}px;
|
|
1873
|
+
margin-top: ${spaces === null || spaces === void 0 ? void 0 : spaces.xs}px;
|
|
1874
|
+
margin-bottom: ${spaces === null || spaces === void 0 ? void 0 : spaces.xxxs}px;
|
|
1875
|
+
`;
|
|
1876
|
+
}}
|
|
1877
|
+
`;
|
|
1878
|
+
/**
|
|
1879
|
+
* Shows or hides the chain's cartoon in the 3D view. Full strength even while
|
|
1880
|
+
* the chain is hidden, since it is the way back.
|
|
1881
|
+
*/
|
|
1882
|
+
const ChainVisibilityToggle = styled("button")`
|
|
1883
|
+
display: flex;
|
|
1884
|
+
align-items: center;
|
|
1885
|
+
padding: 0;
|
|
1886
|
+
border: none;
|
|
1887
|
+
background: none;
|
|
1888
|
+
cursor: pointer;
|
|
1889
|
+
|
|
1890
|
+
${(props) => {
|
|
1891
|
+
var _semanticColors$base12, _semanticColors$base13;
|
|
1892
|
+
const semanticColors = getSemanticColors(props);
|
|
1893
|
+
return `
|
|
1894
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base12 = semanticColors.base) === null || _semanticColors$base12 === void 0 ? void 0 : _semanticColors$base12.textTertiaryOnDark};
|
|
1895
|
+
|
|
1896
|
+
&:hover {
|
|
1897
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base13 = semanticColors.base) === null || _semanticColors$base13 === void 0 ? void 0 : _semanticColors$base13.textPrimary};
|
|
1898
|
+
}
|
|
1899
|
+
|
|
1900
|
+
svg {
|
|
1901
|
+
display: block;
|
|
1902
|
+
}
|
|
1903
|
+
`;
|
|
1904
|
+
}}
|
|
1905
|
+
`;
|
|
1906
|
+
/**
|
|
1907
|
+
* The chain's name, and a button because it also selects the chain: the caption
|
|
1908
|
+
* is already the one thing on screen that stands for a whole chain, so clicking
|
|
1909
|
+
* it is where a reader looks to select one. Clicking it again clears it.
|
|
1910
|
+
*/
|
|
1911
|
+
const ChainLabel = styled("button")`
|
|
1912
|
+
${fontBodyXs}
|
|
1913
|
+
|
|
1914
|
+
padding: 0;
|
|
1915
|
+
border: none;
|
|
1916
|
+
background: none;
|
|
1917
|
+
text-align: left;
|
|
1918
|
+
|
|
1919
|
+
${(props) => {
|
|
1920
|
+
var _semanticColors$base14, _semanticColors$base15, _semanticColors$base16;
|
|
1921
|
+
const semanticColors = getSemanticColors(props);
|
|
1922
|
+
const resting = props.isSelected ? semanticColors === null || semanticColors === void 0 || (_semanticColors$base14 = semanticColors.base) === null || _semanticColors$base14 === void 0 ? void 0 : _semanticColors$base14.textPrimary : semanticColors === null || semanticColors === void 0 || (_semanticColors$base15 = semanticColors.base) === null || _semanticColors$base15 === void 0 ? void 0 : _semanticColors$base15.textSecondary;
|
|
1923
|
+
return `
|
|
1924
|
+
color: ${resting};
|
|
1925
|
+
cursor: ${props.isHidden ? "default" : "pointer"};
|
|
1926
|
+
font-weight: ${props.isSelected ? 600 : 500};
|
|
1927
|
+
opacity: ${props.isHidden ? .4 : 1};
|
|
1928
|
+
|
|
1929
|
+
&:hover {
|
|
1930
|
+
color: ${props.isHidden ? resting : semanticColors === null || semanticColors === void 0 || (_semanticColors$base16 = semanticColors.base) === null || _semanticColors$base16 === void 0 ? void 0 : _semanticColors$base16.textPrimary};
|
|
1931
|
+
}
|
|
1932
|
+
`;
|
|
1933
|
+
}}
|
|
1934
|
+
`;
|
|
1935
|
+
/**
|
|
1936
|
+
* Wraps a chain whose 3D cartoon is hidden. The grid stays in place and stays
|
|
1937
|
+
* interactive - the sequence is still the sequence - but is dimmed to match the
|
|
1938
|
+
* chain being absent from the structure beside it. Dimmed rather than removed
|
|
1939
|
+
* so the panel does not reflow every time a chain is toggled.
|
|
1940
|
+
*/
|
|
1941
|
+
const HiddenChainGroup = styled("div")`
|
|
1942
|
+
opacity: 0.4;
|
|
1943
|
+
`;
|
|
1944
|
+
//#endregion
|
|
1945
|
+
//#region src/core/ProteinStructureViewer/components/SequenceView/components/ChainHeader/index.tsx
|
|
1946
|
+
/**
|
|
1947
|
+
* The row above one chain's residue grid: a visibility toggle and the chain's
|
|
1948
|
+
* name, which selects it.
|
|
1949
|
+
*
|
|
1950
|
+
* The name is a toggle rather than a one-way switch, so the tooltip says which
|
|
1951
|
+
* way the next click goes - offering to select a chain that is already selected
|
|
1952
|
+
* would be telling the reader the wrong thing. A hidden chain cannot be
|
|
1953
|
+
* selected at all, so the name stops being a button then: there is no geometry
|
|
1954
|
+
* to focus, and the toggle beside it is what the reader wants instead.
|
|
1955
|
+
*/
|
|
1956
|
+
function ChainHeader({ chainId, isHidden, isSelected, label, onHover, onSelect, onToggle }) {
|
|
1957
|
+
return /* @__PURE__ */ jsxs(ChainHeaderRow, {
|
|
1958
|
+
onBlur: () => onHover === null || onHover === void 0 ? void 0 : onHover(null),
|
|
1959
|
+
onFocus: () => onHover === null || onHover === void 0 ? void 0 : onHover(chainId),
|
|
1960
|
+
onMouseEnter: () => onHover === null || onHover === void 0 ? void 0 : onHover(chainId),
|
|
1961
|
+
onMouseLeave: () => onHover === null || onHover === void 0 ? void 0 : onHover(null),
|
|
1962
|
+
children: [/* @__PURE__ */ jsx(Tooltip, {
|
|
1963
|
+
arrow: true,
|
|
1964
|
+
placement: "top",
|
|
1965
|
+
title: isHidden ? `Chain ${label} is hidden` : `Click to ${isSelected ? "deselect" : "select"} Chain ${label}`,
|
|
1966
|
+
textAlign: "left",
|
|
1967
|
+
children: /* @__PURE__ */ jsxs(ChainLabel, {
|
|
1968
|
+
"aria-pressed": isSelected,
|
|
1969
|
+
disabled: isHidden,
|
|
1970
|
+
isHidden,
|
|
1971
|
+
isSelected,
|
|
1972
|
+
onClick: () => onSelect === null || onSelect === void 0 ? void 0 : onSelect(chainId),
|
|
1973
|
+
type: "button",
|
|
1974
|
+
children: ["Chain ", label]
|
|
1975
|
+
})
|
|
1976
|
+
}), onToggle && /* @__PURE__ */ jsx(Tooltip, {
|
|
1977
|
+
arrow: true,
|
|
1978
|
+
placement: "top",
|
|
1979
|
+
title: `${isHidden ? "Show" : "Hide"} Chain ${label}`,
|
|
1980
|
+
children: /* @__PURE__ */ jsx(ChainVisibilityToggle, {
|
|
1981
|
+
"aria-label": `${isHidden ? "Show" : "Hide"} chain ${label}`,
|
|
1982
|
+
"aria-pressed": isHidden,
|
|
1983
|
+
onClick: () => onToggle(chainId),
|
|
1984
|
+
type: "button",
|
|
1985
|
+
children: isHidden ? /* @__PURE__ */ jsx(EyeSlashIcon, { size: 12 }) : /* @__PURE__ */ jsx(EyeIcon, { size: 12 })
|
|
1986
|
+
})
|
|
1987
|
+
})]
|
|
1988
|
+
});
|
|
1989
|
+
}
|
|
1990
|
+
//#endregion
|
|
1991
|
+
//#region src/core/ProteinStructureViewer/hooks/usePlugin.ts
|
|
1992
|
+
/**
|
|
1993
|
+
* The plugin owning the React root this component renders in.
|
|
1994
|
+
*
|
|
1995
|
+
* Mol* renders its view components inside its own root and provides the plugin
|
|
1996
|
+
* through this context, which is what `PluginUIComponent` reads to populate
|
|
1997
|
+
* `this.plugin`.
|
|
1998
|
+
*/
|
|
1999
|
+
function usePlugin() {
|
|
2000
|
+
return useContext(PluginReactContext);
|
|
2001
|
+
}
|
|
2002
|
+
//#endregion
|
|
2003
|
+
//#region src/core/ProteinStructureViewer/components/SequenceView/utils/residue.ts
|
|
2004
|
+
/** Reads the sequence index off a residue span, or undefined if it is not one. */
|
|
2005
|
+
function readSeqIdx(el) {
|
|
2006
|
+
if (!el || !el.getAttribute) return void 0;
|
|
2007
|
+
return el.hasAttribute("data-seqid") ? +el.getAttribute(SEQ_ID_ATTR) : void 0;
|
|
2008
|
+
}
|
|
2009
|
+
/**
|
|
2010
|
+
* Nearest ancestor that scrolls vertically, or null if none. Used to scope the
|
|
2011
|
+
* residue tooltip's hide-on-scroll listener to the sequence's own overflow
|
|
2012
|
+
* container instead of a global window listener.
|
|
2013
|
+
*/
|
|
2014
|
+
function getScrollParent(node) {
|
|
2015
|
+
var _node$parentElement;
|
|
2016
|
+
let el = (_node$parentElement = node === null || node === void 0 ? void 0 : node.parentElement) !== null && _node$parentElement !== void 0 ? _node$parentElement : null;
|
|
2017
|
+
while (el) {
|
|
2018
|
+
const overflowY = getComputedStyle(el).overflowY;
|
|
2019
|
+
if (overflowY === "auto" || overflowY === "scroll") return el;
|
|
2020
|
+
el = el.parentElement;
|
|
2021
|
+
}
|
|
2022
|
+
return null;
|
|
2023
|
+
}
|
|
2024
|
+
function getResidueClass(sequenceWrapper, seqIdx) {
|
|
2025
|
+
return sequenceWrapper.isHighlighted(seqIdx) || sequenceWrapper.isSelected(seqIdx) || sequenceWrapper.isFocused(seqIdx) ? "msp-sequence-present msp-sequence-residue-active" : "msp-sequence-present msp-sequence-residue";
|
|
2026
|
+
}
|
|
2027
|
+
/**
|
|
2028
|
+
* The label shown above a residue: its author sequence id for atomic units,
|
|
2029
|
+
* or a 1-based position for coarse ones.
|
|
2030
|
+
*
|
|
2031
|
+
* `location` is a scratch object the caller reuses across residues, since this
|
|
2032
|
+
* runs once per numbered residue on every render.
|
|
2033
|
+
*/
|
|
2034
|
+
function getSequenceNumber(sequenceWrapper, seqIdx, location) {
|
|
2035
|
+
let seqNum = "";
|
|
2036
|
+
const loci = sequenceWrapper.getLoci(seqIdx);
|
|
2037
|
+
const l = StructureElement.Loci.getFirstLocation(loci, location);
|
|
2038
|
+
if (l) {
|
|
2039
|
+
if (Unit.isAtomic(l.unit)) {
|
|
2040
|
+
const seqId = StructureProperties.residue.auth_seq_id(l);
|
|
2041
|
+
const insCode = StructureProperties.residue.pdbx_PDB_ins_code(l);
|
|
2042
|
+
seqNum = `${seqId}${insCode ? insCode : ""}`;
|
|
2043
|
+
} else if (Unit.isCoarse(l.unit)) seqNum = `${seqIdx + 1}`;
|
|
2044
|
+
}
|
|
2045
|
+
return seqNum;
|
|
2046
|
+
}
|
|
2047
|
+
/**
|
|
1125
2048
|
* How often a sequence number is drawn above the residues.
|
|
1126
2049
|
*
|
|
1127
2050
|
* Long sequences get one every ten residues. Short ones number every residue,
|
|
@@ -1226,6 +2149,63 @@ function useResidueMarkers({ containerRef, residueColors, sequenceWrapper }) {
|
|
|
1226
2149
|
});
|
|
1227
2150
|
}
|
|
1228
2151
|
//#endregion
|
|
2152
|
+
//#region src/core/ProteinStructureViewer/utils/residueRef.ts
|
|
2153
|
+
/**
|
|
2154
|
+
* Reads the residue a loci points at, or null when it points at nothing the
|
|
2155
|
+
* viewer can address.
|
|
2156
|
+
*
|
|
2157
|
+
* `index` comes from Mol*'s residue key, which counts residues in file order
|
|
2158
|
+
* from zero and is the same counter `injectPlddtIntoPdb` walks. Deriving it
|
|
2159
|
+
* from the residue's *number* instead would tie it to how the file happens to
|
|
2160
|
+
* be numbered: a crop beginning at residue 200 would index `plddt` at 199, and
|
|
2161
|
+
* a file numbering each chain from 1 would give two residues the same index.
|
|
2162
|
+
*/
|
|
2163
|
+
function residueRefFromLoci(loci) {
|
|
2164
|
+
var _StructureProperties$;
|
|
2165
|
+
const location = StructureElement.Location.create(void 0);
|
|
2166
|
+
const firstLoc = StructureElement.Loci.getFirstLocation(loci, location);
|
|
2167
|
+
if (!firstLoc) return null;
|
|
2168
|
+
return {
|
|
2169
|
+
chainId: StructureProperties.chain.auth_asym_id(firstLoc),
|
|
2170
|
+
compId: StructureProperties.atom.label_comp_id(firstLoc),
|
|
2171
|
+
insCode: (_StructureProperties$ = StructureProperties.residue.pdbx_PDB_ins_code(firstLoc)) !== null && _StructureProperties$ !== void 0 ? _StructureProperties$ : "",
|
|
2172
|
+
index: StructureProperties.residue.key(firstLoc),
|
|
2173
|
+
seqId: StructureProperties.residue.auth_seq_id(firstLoc)
|
|
2174
|
+
};
|
|
2175
|
+
}
|
|
2176
|
+
/**
|
|
2177
|
+
* Every residue a loci covers, as a selection the consumer can echo back.
|
|
2178
|
+
*
|
|
2179
|
+
* The counterpart to `residueRefFromLoci`, which names only the first: a drag
|
|
2180
|
+
* across the sequence hands Mol* a range, and reporting its first residue
|
|
2181
|
+
* alone would turn a range the user drew into a single-residue selection.
|
|
2182
|
+
*
|
|
2183
|
+
* Reported as residues rather than as chains even when a whole chain is
|
|
2184
|
+
* covered. What the user drew is a span of residues, and calling it a chain
|
|
2185
|
+
* because it happens to end where one does would change the selection's meaning
|
|
2186
|
+
* on a structure where the two coincide.
|
|
2187
|
+
*/
|
|
2188
|
+
function selectionFromLoci(loci) {
|
|
2189
|
+
const location = StructureElement.Location.create(loci.structure);
|
|
2190
|
+
const residues = /* @__PURE__ */ new Set();
|
|
2191
|
+
for (const element of loci.elements) {
|
|
2192
|
+
location.unit = element.unit;
|
|
2193
|
+
OrderedSet.forEach(element.indices, (i) => {
|
|
2194
|
+
location.element = element.unit.elements[i];
|
|
2195
|
+
residues.add(StructureProperties.residue.key(location));
|
|
2196
|
+
});
|
|
2197
|
+
}
|
|
2198
|
+
return { residues: [...residues].sort((a, b) => a - b) };
|
|
2199
|
+
}
|
|
2200
|
+
/**
|
|
2201
|
+
* How a residue is named in the readout, e.g. `"LYS 111"`. Takes the number and
|
|
2202
|
+
* the insertion code from the file so that the readout and the sequence panel
|
|
2203
|
+
* beneath it agree on what to call a residue.
|
|
2204
|
+
*/
|
|
2205
|
+
function residueLabel(residue) {
|
|
2206
|
+
return `${residue.compId} ${residue.seqId}${residue.insCode}`;
|
|
2207
|
+
}
|
|
2208
|
+
//#endregion
|
|
1229
2209
|
//#region src/core/ProteinStructureViewer/components/SequenceView/utils/loci.ts
|
|
1230
2210
|
/** The loci for a residue, or undefined when there is no residue there. */
|
|
1231
2211
|
function getLoci(sequenceWrapper, seqIdx) {
|
|
@@ -1238,25 +2218,28 @@ function getLoci(sequenceWrapper, seqIdx) {
|
|
|
1238
2218
|
* Extends a loci to the range between the mouse-down anchor and the current
|
|
1239
2219
|
* residue, so dragging across the sequence selects a contiguous span.
|
|
1240
2220
|
*
|
|
1241
|
-
*
|
|
1242
|
-
*
|
|
1243
|
-
*
|
|
1244
|
-
*
|
|
1245
|
-
*
|
|
1246
|
-
*
|
|
2221
|
+
* The span is measured in the viewer's own residue index - position in file
|
|
2222
|
+
* order across the whole structure - rather than in element indices, which are
|
|
2223
|
+
* unit-local and so cannot describe a range reaching from one chain into the
|
|
2224
|
+
* next. Measuring it the way every other residue-keyed API measures it is what
|
|
2225
|
+
* lets a drag cross a chain break, and it means a range covers exactly the
|
|
2226
|
+
* residues whose indices lie between its ends.
|
|
2227
|
+
*
|
|
2228
|
+
* An endpoint that names no residue leaves the drag unextended rather than
|
|
2229
|
+
* guessing at where it was. An endpoint spanning several units - a chain with
|
|
2230
|
+
* more than one symmetry operator - is fine: each copy of a residue carries the
|
|
2231
|
+
* same index, so the span is the same either way and resolves back across all
|
|
2232
|
+
* of them.
|
|
1247
2233
|
*/
|
|
1248
2234
|
function extendToRange(loci, anchor) {
|
|
1249
|
-
|
|
1250
|
-
const
|
|
1251
|
-
const
|
|
1252
|
-
if (!
|
|
1253
|
-
if (
|
|
1254
|
-
const min = Math.min(
|
|
1255
|
-
const max = Math.max(
|
|
1256
|
-
return
|
|
1257
|
-
indices: OrderedSet.ofRange(min, max),
|
|
1258
|
-
unit: ref.unit
|
|
1259
|
-
}]);
|
|
2235
|
+
var _lociForResidueRange;
|
|
2236
|
+
const from = residueRefFromLoci(anchor);
|
|
2237
|
+
const to = residueRefFromLoci(loci);
|
|
2238
|
+
if (!from || !to) return loci;
|
|
2239
|
+
if (from.index === to.index) return loci;
|
|
2240
|
+
const min = Math.min(from.index, to.index);
|
|
2241
|
+
const max = Math.max(from.index, to.index);
|
|
2242
|
+
return (_lociForResidueRange = lociForResidueRange(loci.structure, min, max)) !== null && _lociForResidueRange !== void 0 ? _lociForResidueRange : loci;
|
|
1260
2243
|
}
|
|
1261
2244
|
//#endregion
|
|
1262
2245
|
//#region src/core/ProteinStructureViewer/components/SequenceView/hooks/useHoveredResidue.ts
|
|
@@ -1343,34 +2326,75 @@ function useLociDispatch() {
|
|
|
1343
2326
|
}), [click, hover]);
|
|
1344
2327
|
}
|
|
1345
2328
|
//#endregion
|
|
2329
|
+
//#region src/core/ProteinStructureViewer/components/SequenceView/hooks/useSequenceDrag.ts
|
|
2330
|
+
const SequenceDragContext = createContext({
|
|
2331
|
+
clearAnchor: () => void 0,
|
|
2332
|
+
getAnchor: () => void 0,
|
|
2333
|
+
setAnchor: () => void 0
|
|
2334
|
+
});
|
|
2335
|
+
const SequenceDragProvider = SequenceDragContext.Provider;
|
|
2336
|
+
/**
|
|
2337
|
+
* The anchor a drag across the sequence started from, shared by every chain's
|
|
2338
|
+
* grid.
|
|
2339
|
+
*
|
|
2340
|
+
* It has to live above the grids rather than inside one. A complex renders one
|
|
2341
|
+
* grid per chain, so a drag that begins on the target and ends on the binder
|
|
2342
|
+
* starts in one component and finishes in another; an anchor held by the grid
|
|
2343
|
+
* it started in is not there to be read by the grid it ends in, and the drag
|
|
2344
|
+
* would be reported as a plain click on whatever it landed on.
|
|
2345
|
+
*
|
|
2346
|
+
* Held in a ref rather than state: it changes on mouse-down and mouse-up, and
|
|
2347
|
+
* nothing renders from it, so re-rendering every residue in the panel twice per
|
|
2348
|
+
* drag would buy nothing.
|
|
2349
|
+
*/
|
|
2350
|
+
function useCreateSequenceDrag() {
|
|
2351
|
+
const anchorRef = useRef(void 0);
|
|
2352
|
+
const getAnchor = useCallback(() => anchorRef.current, []);
|
|
2353
|
+
const setAnchor = useCallback((anchor) => {
|
|
2354
|
+
anchorRef.current = anchor;
|
|
2355
|
+
}, []);
|
|
2356
|
+
const clearAnchor = useCallback(() => {
|
|
2357
|
+
anchorRef.current = void 0;
|
|
2358
|
+
}, []);
|
|
2359
|
+
return useMemo(() => ({
|
|
2360
|
+
clearAnchor,
|
|
2361
|
+
getAnchor,
|
|
2362
|
+
setAnchor
|
|
2363
|
+
}), [
|
|
2364
|
+
clearAnchor,
|
|
2365
|
+
getAnchor,
|
|
2366
|
+
setAnchor
|
|
2367
|
+
]);
|
|
2368
|
+
}
|
|
2369
|
+
function useSequenceDrag() {
|
|
2370
|
+
return useContext(SequenceDragContext);
|
|
2371
|
+
}
|
|
2372
|
+
//#endregion
|
|
1346
2373
|
//#region src/core/ProteinStructureViewer/components/SequenceView/hooks/useResidueSelection.ts
|
|
1347
2374
|
/**
|
|
1348
2375
|
* Turns a press and release on the grid into a selection: one residue when
|
|
1349
|
-
* both land on the same one, otherwise the contiguous range dragged across
|
|
2376
|
+
* both land on the same one, otherwise the contiguous range dragged across -
|
|
2377
|
+
* which the panel-level anchor lets reach into another chain's grid.
|
|
1350
2378
|
*/
|
|
1351
2379
|
function useResidueSelection({ sequenceWrapper }) {
|
|
1352
|
-
const
|
|
2380
|
+
const { clearAnchor, getAnchor, setAnchor } = useSequenceDrag();
|
|
1353
2381
|
const { click } = useLociDispatch();
|
|
1354
2382
|
const onMouseDown = (e) => {
|
|
1355
2383
|
e.stopPropagation();
|
|
1356
|
-
|
|
2384
|
+
setAnchor(getLoci(sequenceWrapper, readSeqIdx(e.target)));
|
|
1357
2385
|
};
|
|
1358
2386
|
const onMouseUp = (e) => {
|
|
1359
2387
|
e.stopPropagation();
|
|
1360
|
-
const anchor =
|
|
2388
|
+
const anchor = getAnchor();
|
|
1361
2389
|
if (anchor === void 0) return;
|
|
1362
2390
|
const loci = getLoci(sequenceWrapper, readSeqIdx(e.target));
|
|
1363
2391
|
if (loci) {
|
|
1364
2392
|
const dragged = !StructureElement.Loci.areEqual(anchor, loci);
|
|
1365
2393
|
click(loci, getButtons(e.nativeEvent), getButton(e.nativeEvent), getModifiers(e.nativeEvent), dragged ? anchor : void 0);
|
|
1366
2394
|
}
|
|
1367
|
-
|
|
2395
|
+
clearAnchor();
|
|
1368
2396
|
};
|
|
1369
2397
|
return {
|
|
1370
|
-
clearAnchor: () => {
|
|
1371
|
-
anchorRef.current = void 0;
|
|
1372
|
-
},
|
|
1373
|
-
getAnchor: () => anchorRef.current,
|
|
1374
2398
|
onMouseDown,
|
|
1375
2399
|
onMouseUp
|
|
1376
2400
|
};
|
|
@@ -1392,7 +2416,8 @@ function useResiduePointer({ containerRef, sequenceWrapper }) {
|
|
|
1392
2416
|
containerRef,
|
|
1393
2417
|
sequenceWrapper
|
|
1394
2418
|
});
|
|
1395
|
-
const {
|
|
2419
|
+
const { getAnchor } = useSequenceDrag();
|
|
2420
|
+
const { onMouseDown, onMouseUp } = useResidueSelection({ sequenceWrapper });
|
|
1396
2421
|
const queueRef = useRef(null);
|
|
1397
2422
|
if (queueRef.current === null) queueRef.current = new Subject();
|
|
1398
2423
|
const queue = queueRef.current;
|
|
@@ -1432,9 +2457,14 @@ function useResiduePointer({ containerRef, sequenceWrapper }) {
|
|
|
1432
2457
|
}
|
|
1433
2458
|
hover(getLoci(sequenceWrapper, seqIdx), ButtonsType.Flag.None, ButtonsType.Flag.None, getModifiers(e.nativeEvent), anchor);
|
|
1434
2459
|
};
|
|
2460
|
+
/**
|
|
2461
|
+
* Leaving one grid is not the end of a drag: on a complex the next chain's
|
|
2462
|
+
* grid is a separate element, so a drag from the target into the binder
|
|
2463
|
+
* leaves this one on its way. The anchor is therefore left alone here and
|
|
2464
|
+
* dropped by the release, or by the pointer leaving the panel altogether.
|
|
2465
|
+
*/
|
|
1435
2466
|
const onMouseLeave = (e) => {
|
|
1436
2467
|
e.stopPropagation();
|
|
1437
|
-
clearAnchor();
|
|
1438
2468
|
hide();
|
|
1439
2469
|
releaseHover(e);
|
|
1440
2470
|
};
|
|
@@ -1450,247 +2480,6 @@ function useResiduePointer({ containerRef, sequenceWrapper }) {
|
|
|
1450
2480
|
};
|
|
1451
2481
|
}
|
|
1452
2482
|
//#endregion
|
|
1453
|
-
//#region src/core/ProteinStructureViewer/components/SequenceView/style.ts
|
|
1454
|
-
/** Height of the fade that masks residues scrolling under the panel header. */
|
|
1455
|
-
const SCROLL_FADE_HEIGHT = 8;
|
|
1456
|
-
const SequencePanel = styled("div")`
|
|
1457
|
-
display: flex;
|
|
1458
|
-
flex-direction: column;
|
|
1459
|
-
height: 100%;
|
|
1460
|
-
|
|
1461
|
-
${(props) => {
|
|
1462
|
-
var _semanticColors$base, _props$backgroundColo, _semanticColors$base2;
|
|
1463
|
-
const spaces = getSpaces(props);
|
|
1464
|
-
const semanticColors = getSemanticColors(props);
|
|
1465
|
-
return `
|
|
1466
|
-
padding: ${spaces === null || spaces === void 0 ? void 0 : spaces.m}px ${spaces === null || spaces === void 0 ? void 0 : spaces.m}px 0;
|
|
1467
|
-
border-top: 1px solid ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base = semanticColors.base) === null || _semanticColors$base === void 0 ? void 0 : _semanticColors$base.divider};
|
|
1468
|
-
background-color: ${(_props$backgroundColo = props.backgroundColor) !== null && _props$backgroundColo !== void 0 ? _props$backgroundColo : semanticColors === null || semanticColors === void 0 || (_semanticColors$base2 = semanticColors.base) === null || _semanticColors$base2 === void 0 ? void 0 : _semanticColors$base2.surfacePrimary};
|
|
1469
|
-
`;
|
|
1470
|
-
}}
|
|
1471
|
-
`;
|
|
1472
|
-
const EmptyState = styled("div")`
|
|
1473
|
-
${fontBodyXs}
|
|
1474
|
-
|
|
1475
|
-
display: flex;
|
|
1476
|
-
align-items: center;
|
|
1477
|
-
justify-content: center;
|
|
1478
|
-
height: 100%;
|
|
1479
|
-
|
|
1480
|
-
${(props) => {
|
|
1481
|
-
var _props$backgroundColo2, _semanticColors$base3, _semanticColors$base4;
|
|
1482
|
-
const spaces = getSpaces(props);
|
|
1483
|
-
const semanticColors = getSemanticColors(props);
|
|
1484
|
-
return `
|
|
1485
|
-
padding: ${spaces === null || spaces === void 0 ? void 0 : spaces.m}px;
|
|
1486
|
-
background-color: ${(_props$backgroundColo2 = props.backgroundColor) !== null && _props$backgroundColo2 !== void 0 ? _props$backgroundColo2 : semanticColors === null || semanticColors === void 0 || (_semanticColors$base3 = semanticColors.base) === null || _semanticColors$base3 === void 0 ? void 0 : _semanticColors$base3.surfaceSecondary};
|
|
1487
|
-
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base4 = semanticColors.base) === null || _semanticColors$base4 === void 0 ? void 0 : _semanticColors$base4.textTertiaryOnDark};
|
|
1488
|
-
`;
|
|
1489
|
-
}}
|
|
1490
|
-
`;
|
|
1491
|
-
const PanelHeader = styled("div")`
|
|
1492
|
-
display: flex;
|
|
1493
|
-
align-items: center;
|
|
1494
|
-
|
|
1495
|
-
${(props) => {
|
|
1496
|
-
const spaces = getSpaces(props);
|
|
1497
|
-
return `
|
|
1498
|
-
gap: ${spaces === null || spaces === void 0 ? void 0 : spaces.xs}px;
|
|
1499
|
-
`;
|
|
1500
|
-
}}
|
|
1501
|
-
`;
|
|
1502
|
-
const PanelTitle = styled("span")`
|
|
1503
|
-
${fontHeaderM}
|
|
1504
|
-
|
|
1505
|
-
${(props) => {
|
|
1506
|
-
var _semanticColors$base5;
|
|
1507
|
-
const semanticColors = getSemanticColors(props);
|
|
1508
|
-
return `
|
|
1509
|
-
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base5 = semanticColors.base) === null || _semanticColors$base5 === void 0 ? void 0 : _semanticColors$base5.textPrimary};
|
|
1510
|
-
`;
|
|
1511
|
-
}}
|
|
1512
|
-
`;
|
|
1513
|
-
const CopyButton = styled("button")`
|
|
1514
|
-
display: flex;
|
|
1515
|
-
align-items: center;
|
|
1516
|
-
padding: 0;
|
|
1517
|
-
border: none;
|
|
1518
|
-
background: none;
|
|
1519
|
-
cursor: default;
|
|
1520
|
-
|
|
1521
|
-
${(props) => {
|
|
1522
|
-
var _semanticColors$base6, _semanticColors$base7;
|
|
1523
|
-
const semanticColors = getSemanticColors(props);
|
|
1524
|
-
return `
|
|
1525
|
-
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base6 = semanticColors.base) === null || _semanticColors$base6 === void 0 ? void 0 : _semanticColors$base6.ornamentSecondary};
|
|
1526
|
-
|
|
1527
|
-
&:hover {
|
|
1528
|
-
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base7 = semanticColors.base) === null || _semanticColors$base7 === void 0 ? void 0 : _semanticColors$base7.textPrimary};
|
|
1529
|
-
}
|
|
1530
|
-
`;
|
|
1531
|
-
}}
|
|
1532
|
-
`;
|
|
1533
|
-
const ResidueCount = styled("div")`
|
|
1534
|
-
display: flex;
|
|
1535
|
-
align-items: center;
|
|
1536
|
-
margin-left: auto;
|
|
1537
|
-
|
|
1538
|
-
${(props) => {
|
|
1539
|
-
const spaces = getSpaces(props);
|
|
1540
|
-
return `
|
|
1541
|
-
gap: ${spaces === null || spaces === void 0 ? void 0 : spaces.xxs}px;
|
|
1542
|
-
`;
|
|
1543
|
-
}}
|
|
1544
|
-
`;
|
|
1545
|
-
const ResidueCountLabel = styled("span")`
|
|
1546
|
-
${fontBodyXs}
|
|
1547
|
-
|
|
1548
|
-
${(props) => {
|
|
1549
|
-
var _semanticColors$base8;
|
|
1550
|
-
const semanticColors = getSemanticColors(props);
|
|
1551
|
-
return `
|
|
1552
|
-
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base8 = semanticColors.base) === null || _semanticColors$base8 === void 0 ? void 0 : _semanticColors$base8.textTertiary};
|
|
1553
|
-
`;
|
|
1554
|
-
}}
|
|
1555
|
-
`;
|
|
1556
|
-
const ResidueCountValue = styled("span")`
|
|
1557
|
-
${fontBodyXs}
|
|
1558
|
-
|
|
1559
|
-
${(props) => {
|
|
1560
|
-
var _semanticColors$base9;
|
|
1561
|
-
const semanticColors = getSemanticColors(props);
|
|
1562
|
-
return `
|
|
1563
|
-
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base9 = semanticColors.base) === null || _semanticColors$base9 === void 0 ? void 0 : _semanticColors$base9.textPrimary};
|
|
1564
|
-
`;
|
|
1565
|
-
}}
|
|
1566
|
-
`;
|
|
1567
|
-
/**
|
|
1568
|
-
* Scroll region for the residue grid. The `::before` fade masks residues as
|
|
1569
|
-
* they scroll up under the header, so it has to start from whatever the panel
|
|
1570
|
-
* is painted with or it leaves a mismatched strip.
|
|
1571
|
-
*/
|
|
1572
|
-
const SequenceScroller = styled("div")`
|
|
1573
|
-
position: relative;
|
|
1574
|
-
flex: 1;
|
|
1575
|
-
min-height: 0;
|
|
1576
|
-
|
|
1577
|
-
${(props) => {
|
|
1578
|
-
var _props$backgroundColo3, _semanticColors$base10;
|
|
1579
|
-
const semanticColors = getSemanticColors(props);
|
|
1580
|
-
return `
|
|
1581
|
-
&::before {
|
|
1582
|
-
content: "";
|
|
1583
|
-
position: absolute;
|
|
1584
|
-
inset-inline: 0;
|
|
1585
|
-
top: 0;
|
|
1586
|
-
z-index: 10;
|
|
1587
|
-
height: ${SCROLL_FADE_HEIGHT}px;
|
|
1588
|
-
pointer-events: none;
|
|
1589
|
-
background: linear-gradient(to bottom, ${(_props$backgroundColo3 = props.backgroundColor) !== null && _props$backgroundColo3 !== void 0 ? _props$backgroundColo3 : semanticColors === null || semanticColors === void 0 || (_semanticColors$base10 = semanticColors.base) === null || _semanticColors$base10 === void 0 ? void 0 : _semanticColors$base10.surfacePrimary}, transparent);
|
|
1590
|
-
}
|
|
1591
|
-
`;
|
|
1592
|
-
}}
|
|
1593
|
-
`;
|
|
1594
|
-
/**
|
|
1595
|
-
* Residue spans are written to directly by `useResidueMarkers` rather than
|
|
1596
|
-
* re-rendered, so their hover and selection colors are set inline. Everything
|
|
1597
|
-
* here is the static styling underneath that: the monospace type, the pointer
|
|
1598
|
-
* affordance, and the superscript sequence numbers (which need their own color
|
|
1599
|
-
* rule, since they are nested inside residue spans and would otherwise inherit
|
|
1600
|
-
* the inline color).
|
|
1601
|
-
*/
|
|
1602
|
-
const SequenceScrollArea = styled("div")`
|
|
1603
|
-
height: 100%;
|
|
1604
|
-
overflow-y: auto;
|
|
1605
|
-
|
|
1606
|
-
.msp-sequence-wrapper {
|
|
1607
|
-
${fontCodeXs};
|
|
1608
|
-
font-size: 11px;
|
|
1609
|
-
line-height: 1.2;
|
|
1610
|
-
}
|
|
1611
|
-
|
|
1612
|
-
.msp-sequence-present {
|
|
1613
|
-
cursor: pointer;
|
|
1614
|
-
}
|
|
1615
|
-
|
|
1616
|
-
${(props) => {
|
|
1617
|
-
var _semanticColors$base11;
|
|
1618
|
-
const semanticColors = getSemanticColors(props);
|
|
1619
|
-
return `
|
|
1620
|
-
.msp-sequence-number {
|
|
1621
|
-
font-size: 8px;
|
|
1622
|
-
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base11 = semanticColors.base) === null || _semanticColors$base11 === void 0 ? void 0 : _semanticColors$base11.textTertiaryOnDark};
|
|
1623
|
-
}
|
|
1624
|
-
`;
|
|
1625
|
-
}}
|
|
1626
|
-
`;
|
|
1627
|
-
/**
|
|
1628
|
-
* Layout for one chain's residues.
|
|
1629
|
-
*
|
|
1630
|
-
* Residues are grouped into fixed-size sections, each one grid cell. The
|
|
1631
|
-
* equal-width auto-fill tracks and uniform gap keep the spacing between
|
|
1632
|
-
* sections identical on every row - including a partial last row, which keeps
|
|
1633
|
-
* the same column width (rather than stretching) and stacks from the leading
|
|
1634
|
-
* edge.
|
|
1635
|
-
*/
|
|
1636
|
-
const ResidueGrid = styled("div")`
|
|
1637
|
-
user-select: none;
|
|
1638
|
-
display: grid;
|
|
1639
|
-
grid-template-columns: repeat(
|
|
1640
|
-
auto-fill,
|
|
1641
|
-
minmax(${10}ch, 1fr)
|
|
1642
|
-
);
|
|
1643
|
-
gap: 8px;
|
|
1644
|
-
justify-items: start;
|
|
1645
|
-
padding-top: 6px;
|
|
1646
|
-
|
|
1647
|
-
/* Section wrappers, so a section's letters never split across lines. */
|
|
1648
|
-
& > span {
|
|
1649
|
-
white-space: nowrap;
|
|
1650
|
-
}
|
|
1651
|
-
|
|
1652
|
-
.msp-sequence-present {
|
|
1653
|
-
position: relative;
|
|
1654
|
-
display: inline-block;
|
|
1655
|
-
width: 1ch;
|
|
1656
|
-
/*
|
|
1657
|
-
* Reserves room above the letter for its superscript sequence number.
|
|
1658
|
-
* content-box clipping keeps the active fill off that gutter, so a
|
|
1659
|
-
* highlighted residue does not tint the number.
|
|
1660
|
-
*/
|
|
1661
|
-
padding-top: 8px;
|
|
1662
|
-
background-clip: content-box;
|
|
1663
|
-
text-align: center;
|
|
1664
|
-
}
|
|
1665
|
-
|
|
1666
|
-
.msp-sequence-number {
|
|
1667
|
-
position: absolute;
|
|
1668
|
-
top: 0;
|
|
1669
|
-
line-height: 1.2;
|
|
1670
|
-
white-space: nowrap;
|
|
1671
|
-
pointer-events: none;
|
|
1672
|
-
}
|
|
1673
|
-
`;
|
|
1674
|
-
/**
|
|
1675
|
-
* Caption naming the chain a sequence grid belongs to. A structure with more
|
|
1676
|
-
* than one chain renders one grid per chain, and without a caption between them
|
|
1677
|
-
* the grids read as a single continuous protein.
|
|
1678
|
-
*/
|
|
1679
|
-
const ChainLabel = styled("div")`
|
|
1680
|
-
${fontBodyXs}
|
|
1681
|
-
|
|
1682
|
-
${(props) => {
|
|
1683
|
-
var _semanticColors$base12;
|
|
1684
|
-
const spaces = getSpaces(props);
|
|
1685
|
-
const semanticColors = getSemanticColors(props);
|
|
1686
|
-
return `
|
|
1687
|
-
margin-top: ${spaces === null || spaces === void 0 ? void 0 : spaces.xs}px;
|
|
1688
|
-
margin-bottom: ${spaces === null || spaces === void 0 ? void 0 : spaces.xxxs}px;
|
|
1689
|
-
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base12 = semanticColors.base) === null || _semanticColors$base12 === void 0 ? void 0 : _semanticColors$base12.textSecondary};
|
|
1690
|
-
`;
|
|
1691
|
-
}}
|
|
1692
|
-
`;
|
|
1693
|
-
//#endregion
|
|
1694
2483
|
//#region src/core/ProteinStructureViewer/components/SequenceView/components/ResidueTooltip/index.tsx
|
|
1695
2484
|
var _getSpaces$m, _getSpaces;
|
|
1696
2485
|
/**
|
|
@@ -1912,10 +2701,37 @@ function buildParams(state) {
|
|
|
1912
2701
|
structure: ParamDefinition.Select(structureOptions.options[0][0], structureOptions.options, { shortLabel: true })
|
|
1913
2702
|
};
|
|
1914
2703
|
}
|
|
1915
|
-
/**
|
|
2704
|
+
/**
|
|
2705
|
+
* The file's own name for a chain group, or `""` when the structure holds no
|
|
2706
|
+
* unit for it. Mol* groups its sequence panel by `chainGroupId`, but every
|
|
2707
|
+
* chain-level prop on the viewer is keyed by `auth_asym_id`, so the two have
|
|
2708
|
+
* to be bridged through the structure itself.
|
|
2709
|
+
*/
|
|
2710
|
+
function authAsymIdFor(structure, chainGroupId) {
|
|
2711
|
+
const location = StructureElement.Location.create(structure);
|
|
2712
|
+
for (const unit of structure.units) {
|
|
2713
|
+
if (unit.chainGroupId !== chainGroupId) continue;
|
|
2714
|
+
const element = unit.elements[0];
|
|
2715
|
+
if (element === void 0) continue;
|
|
2716
|
+
StructureElement.Location.set(location, structure, unit, element);
|
|
2717
|
+
return StructureProperties.chain.auth_asym_id(location);
|
|
2718
|
+
}
|
|
2719
|
+
return "";
|
|
2720
|
+
}
|
|
2721
|
+
/**
|
|
2722
|
+
* One entry per polymer chain, in Mol*'s entity / chain / operator order.
|
|
2723
|
+
*
|
|
2724
|
+
* Polymer entities only. The heteroatoms on a chain are separate entities, and
|
|
2725
|
+
* Mol* would hand back a caption and a grid for each - a myoglobin listing
|
|
2726
|
+
* "Chain A" and then two more headers, both reading "Chain A_1 [auth A]", one
|
|
2727
|
+
* holding the heme and one the hydroxide. They are drawn in the 3D view and
|
|
2728
|
+
* they are not sequence, and a caption per ligand offers a chain toggle for
|
|
2729
|
+
* something that is not a chain.
|
|
2730
|
+
*/
|
|
1916
2731
|
function buildEntries(structure, selection, _params) {
|
|
1917
2732
|
const entries = [];
|
|
1918
|
-
for (const [modelEntityId] of getModelEntityOptions(structure)) for (const [chainGroupId, cLabel] of getChainOptions(structure, modelEntityId)) for (const [operatorKey] of getOperatorOptions(structure, modelEntityId, chainGroupId)) entries.push({
|
|
2733
|
+
for (const [modelEntityId] of getModelEntityOptions(structure, true)) for (const [chainGroupId, cLabel] of getChainOptions(structure, modelEntityId)) for (const [operatorKey] of getOperatorOptions(structure, modelEntityId, chainGroupId)) entries.push({
|
|
2734
|
+
chainId: authAsymIdFor(structure, chainGroupId),
|
|
1919
2735
|
id: `${modelEntityId}:${chainGroupId}:${operatorKey}`,
|
|
1920
2736
|
label: cLabel,
|
|
1921
2737
|
wrapper: getSequenceWrapper({
|
|
@@ -1984,8 +2800,14 @@ function createSequenceView(viewSettings) {
|
|
|
1984
2800
|
return function SequenceView() {
|
|
1985
2801
|
const { mode, theme } = useMolstarTheme(viewSettings);
|
|
1986
2802
|
const backgroundColor = useViewSetting(viewSettings, (s) => s.sequenceViewerBackgroundColor);
|
|
2803
|
+
const hiddenChains = useViewSetting(viewSettings, (s) => s.hiddenChains);
|
|
2804
|
+
const onChainHover = useViewSetting(viewSettings, (s) => s.onChainHover);
|
|
2805
|
+
const onChainSelect = useViewSetting(viewSettings, (s) => s.onChainSelect);
|
|
2806
|
+
const onChainToggle = useViewSetting(viewSettings, (s) => s.onChainToggle);
|
|
2807
|
+
const selectedChains = useViewSetting(viewSettings, (s) => s.selectedChains);
|
|
1987
2808
|
const { entries, isEmpty, residueCount } = useSequenceWrappers();
|
|
1988
2809
|
const { copied, copySequence } = useCopySequence(entries);
|
|
2810
|
+
const drag = useCreateSequenceDrag();
|
|
1989
2811
|
if (isEmpty) return /* @__PURE__ */ jsx(ThemeProvider, {
|
|
1990
2812
|
theme,
|
|
1991
2813
|
children: /* @__PURE__ */ jsx(EmptyState, {
|
|
@@ -2016,16 +2838,33 @@ function createSequenceView(viewSettings) {
|
|
|
2016
2838
|
/* @__PURE__ */ jsxs(ResidueCount, { children: [/* @__PURE__ */ jsx(ResidueCountLabel, { children: "Residues" }), /* @__PURE__ */ jsx(ResidueCountValue, { children: residueCount })] })
|
|
2017
2839
|
] }), /* @__PURE__ */ jsx(SequenceScroller, {
|
|
2018
2840
|
backgroundColor,
|
|
2019
|
-
children: /* @__PURE__ */ jsx(
|
|
2020
|
-
|
|
2021
|
-
children:
|
|
2022
|
-
className: "msp-sequence-wrapper",
|
|
2023
|
-
|
|
2024
|
-
|
|
2025
|
-
|
|
2026
|
-
|
|
2027
|
-
|
|
2028
|
-
|
|
2841
|
+
children: /* @__PURE__ */ jsx(SequenceDragProvider, {
|
|
2842
|
+
value: drag,
|
|
2843
|
+
children: /* @__PURE__ */ jsx(SequenceScrollArea, {
|
|
2844
|
+
className: "msp-sequence msp-sequence-wrapper-non-empty",
|
|
2845
|
+
onMouseLeave: drag.clearAnchor,
|
|
2846
|
+
children: entries.map((s) => {
|
|
2847
|
+
var _hiddenChains$has, _selectedChains$has;
|
|
2848
|
+
const hidden = (_hiddenChains$has = hiddenChains === null || hiddenChains === void 0 ? void 0 : hiddenChains.has(s.chainId)) !== null && _hiddenChains$has !== void 0 ? _hiddenChains$has : false;
|
|
2849
|
+
const grid = typeof s.wrapper === "string" ? /* @__PURE__ */ jsx("div", {
|
|
2850
|
+
className: "msp-sequence-wrapper",
|
|
2851
|
+
children: s.wrapper
|
|
2852
|
+
}) : /* @__PURE__ */ jsx(Sequence, {
|
|
2853
|
+
chainLabel: showChainLabels ? s.label : void 0,
|
|
2854
|
+
residueColors,
|
|
2855
|
+
sequenceWrapper: s.wrapper
|
|
2856
|
+
});
|
|
2857
|
+
return /* @__PURE__ */ jsxs(Fragment, { children: [showChainLabels && /* @__PURE__ */ jsx(ChainHeader, {
|
|
2858
|
+
chainId: s.chainId,
|
|
2859
|
+
isHidden: hidden,
|
|
2860
|
+
isSelected: (_selectedChains$has = selectedChains === null || selectedChains === void 0 ? void 0 : selectedChains.has(s.chainId)) !== null && _selectedChains$has !== void 0 ? _selectedChains$has : false,
|
|
2861
|
+
label: s.label,
|
|
2862
|
+
onHover: onChainHover,
|
|
2863
|
+
onSelect: onChainSelect,
|
|
2864
|
+
onToggle: onChainToggle
|
|
2865
|
+
}), hidden ? /* @__PURE__ */ jsx(HiddenChainGroup, { children: grid }) : grid] }, s.id);
|
|
2866
|
+
})
|
|
2867
|
+
})
|
|
2029
2868
|
})
|
|
2030
2869
|
})]
|
|
2031
2870
|
})
|
|
@@ -2033,21 +2872,71 @@ function createSequenceView(viewSettings) {
|
|
|
2033
2872
|
};
|
|
2034
2873
|
}
|
|
2035
2874
|
//#endregion
|
|
2036
|
-
//#region src/core/ProteinStructureViewer/
|
|
2875
|
+
//#region src/core/ProteinStructureViewer/utils/axes.ts
|
|
2037
2876
|
/**
|
|
2038
|
-
*
|
|
2039
|
-
*
|
|
2877
|
+
* The orientation axes widget, as Mol* parameterizes it.
|
|
2878
|
+
*
|
|
2879
|
+
* Shared rather than declared where it is used, because two different parts of
|
|
2880
|
+
* Mol* take the same shape: the live canvas takes it as
|
|
2881
|
+
* `camera.helper.axes`, and the screenshot helper takes it as its own `axes`,
|
|
2882
|
+
* so an image can carry the widget or leave it out independently of the view
|
|
2883
|
+
* it was captured from.
|
|
2040
2884
|
*/
|
|
2041
|
-
const
|
|
2885
|
+
const AXES_ON = {
|
|
2886
|
+
name: "on",
|
|
2887
|
+
params: {
|
|
2888
|
+
alpha: .51,
|
|
2889
|
+
colorX: 16711680,
|
|
2890
|
+
colorY: 32768,
|
|
2891
|
+
colorZ: 255,
|
|
2892
|
+
labelColorX: 8421504,
|
|
2893
|
+
labelColorY: 8421504,
|
|
2894
|
+
labelColorZ: 8421504,
|
|
2895
|
+
labelOpacity: 1,
|
|
2896
|
+
labelScale: .25,
|
|
2897
|
+
labelX: "X",
|
|
2898
|
+
labelY: "Y",
|
|
2899
|
+
labelZ: "Z",
|
|
2900
|
+
location: "bottom-left",
|
|
2901
|
+
locationOffsetX: 0,
|
|
2902
|
+
locationOffsetY: 0,
|
|
2903
|
+
originColor: 8421504,
|
|
2904
|
+
planeColorXY: 8421504,
|
|
2905
|
+
planeColorXZ: 8421504,
|
|
2906
|
+
planeColorYZ: 8421504,
|
|
2907
|
+
radiusScale: .075,
|
|
2908
|
+
scale: .15,
|
|
2909
|
+
showLabels: false,
|
|
2910
|
+
showPlanes: true
|
|
2911
|
+
}
|
|
2912
|
+
};
|
|
2913
|
+
const AXES_OFF = {
|
|
2914
|
+
name: "off",
|
|
2915
|
+
params: {}
|
|
2916
|
+
};
|
|
2042
2917
|
//#endregion
|
|
2043
|
-
//#region src/core/ProteinStructureViewer/
|
|
2044
|
-
/**
|
|
2045
|
-
function
|
|
2046
|
-
const
|
|
2047
|
-
|
|
2048
|
-
|
|
2049
|
-
|
|
2050
|
-
|
|
2918
|
+
//#region src/core/ProteinStructureViewer/utils/color.ts
|
|
2919
|
+
/** Parses `#RRGGBB` (or `RRGGBB`) into a Mol* `Color`. */
|
|
2920
|
+
function parseHexColor(hex) {
|
|
2921
|
+
const h = hex.replace("#", "");
|
|
2922
|
+
return Color.fromRgb(parseInt(h.substring(0, 2), 16), parseInt(h.substring(2, 4), 16), parseInt(h.substring(4, 6), 16));
|
|
2923
|
+
}
|
|
2924
|
+
/**
|
|
2925
|
+
* Parses a theme color into a Mol* `Color`, falling back when the token is
|
|
2926
|
+
* missing or is a format Mol* cannot consume (theme values are hex in practice,
|
|
2927
|
+
* but the palette types allow any CSS color string).
|
|
2928
|
+
*/
|
|
2929
|
+
function themeColor(value, fallback) {
|
|
2930
|
+
const candidate = value === null || value === void 0 ? void 0 : value.trim();
|
|
2931
|
+
return parseHexColor(candidate !== void 0 && /^#?[0-9a-f]{6}$/i.test(candidate) ? candidate : fallback);
|
|
2932
|
+
}
|
|
2933
|
+
/**
|
|
2934
|
+
* Neutral fill for residues with no overlay value. Sits between the light and
|
|
2935
|
+
* dark backgrounds so unhighlighted geometry stays legible in both modes.
|
|
2936
|
+
*/
|
|
2937
|
+
function neutralResidueColor(mode) {
|
|
2938
|
+
const g = mode === "dark" ? 100 : 180;
|
|
2939
|
+
return Color.fromRgb(g, g, g);
|
|
2051
2940
|
}
|
|
2052
2941
|
//#endregion
|
|
2053
2942
|
//#region \0@oxc-project+runtime@0.134.0/helpers/esm/asyncToGenerator.js
|
|
@@ -2076,6 +2965,88 @@ function _asyncToGenerator(n) {
|
|
|
2076
2965
|
};
|
|
2077
2966
|
}
|
|
2078
2967
|
//#endregion
|
|
2968
|
+
//#region src/core/ProteinStructureViewer/utils/screenshot.ts
|
|
2969
|
+
/**
|
|
2970
|
+
* Each resolution as the Mol* preset that produces it: 1280x720, 1920x1080,
|
|
2971
|
+
* 3840x2160, 7680x4320. Named here rather than given as dimensions so the
|
|
2972
|
+
* aspect stays Mol*'s to choose.
|
|
2973
|
+
*
|
|
2974
|
+
* Mol*'s own `viewport` preset - the canvas at its current size - is left out
|
|
2975
|
+
* deliberately: it makes the image depend on how big the viewer happens to be
|
|
2976
|
+
* on screen, which is not something a caller asking for "high" is asking for.
|
|
2977
|
+
*/
|
|
2978
|
+
const RESOLUTION_PRESETS = {
|
|
2979
|
+
high: "ultra-hd",
|
|
2980
|
+
low: "hd",
|
|
2981
|
+
maximum: "8k-ultra-hd",
|
|
2982
|
+
medium: "full-hd"
|
|
2983
|
+
};
|
|
2984
|
+
/** Painted behind the structure when a background is asked for but unreadable. */
|
|
2985
|
+
const FALLBACK_BACKGROUND = "#ffffff";
|
|
2986
|
+
/**
|
|
2987
|
+
* Downloads the structure as a PNG.
|
|
2988
|
+
*
|
|
2989
|
+
* Mol*'s screenshot helper renders its own pass rather than reading the canvas
|
|
2990
|
+
* back, so the image is drawn fresh at the requested size and carries its own
|
|
2991
|
+
* transparency and axes settings - none of which disturb the view on screen.
|
|
2992
|
+
*
|
|
2993
|
+
* A named background is the one exception. The helper only chooses between
|
|
2994
|
+
* transparent and whatever the renderer is already painting, so a color has to
|
|
2995
|
+
* be put on the canvas for the length of the capture and taken off afterwards.
|
|
2996
|
+
* `finally` is what guarantees the second half: leaving a figure's background
|
|
2997
|
+
* behind on the viewer would be a worse bug than a failed download.
|
|
2998
|
+
*/
|
|
2999
|
+
function downloadStructureImage(_x) {
|
|
3000
|
+
return _downloadStructureImage.apply(this, arguments);
|
|
3001
|
+
}
|
|
3002
|
+
function _downloadStructureImage() {
|
|
3003
|
+
_downloadStructureImage = _asyncToGenerator(function* (plugin, options = {}) {
|
|
3004
|
+
const helper = plugin.helpers.viewportScreenshot;
|
|
3005
|
+
if (!helper) return;
|
|
3006
|
+
const { backgroundColor, filename, resolution = "medium", showAxes } = options;
|
|
3007
|
+
const transparent = backgroundColor === void 0;
|
|
3008
|
+
helper.behaviors.values.next(_objectSpread2(_objectSpread2({}, helper.behaviors.values.value), {}, {
|
|
3009
|
+
axes: showAxes ? AXES_ON : AXES_OFF,
|
|
3010
|
+
format: {
|
|
3011
|
+
name: "png",
|
|
3012
|
+
params: {}
|
|
3013
|
+
},
|
|
3014
|
+
resolution: {
|
|
3015
|
+
name: RESOLUTION_PRESETS[resolution],
|
|
3016
|
+
params: {}
|
|
3017
|
+
},
|
|
3018
|
+
transparent
|
|
3019
|
+
}));
|
|
3020
|
+
const canvas3d = plugin.canvas3d;
|
|
3021
|
+
const painted = canvas3d === null || canvas3d === void 0 ? void 0 : canvas3d.props.renderer.backgroundColor;
|
|
3022
|
+
const overrideBackground = !transparent && canvas3d !== void 0;
|
|
3023
|
+
if (overrideBackground) canvas3d === null || canvas3d === void 0 || canvas3d.setProps({ renderer: { backgroundColor: themeColor(backgroundColor, FALLBACK_BACKGROUND) } });
|
|
3024
|
+
try {
|
|
3025
|
+
yield helper.download(filename);
|
|
3026
|
+
} finally {
|
|
3027
|
+
if (overrideBackground && painted !== void 0) canvas3d === null || canvas3d === void 0 || canvas3d.setProps({ renderer: { backgroundColor: painted } });
|
|
3028
|
+
}
|
|
3029
|
+
});
|
|
3030
|
+
return _downloadStructureImage.apply(this, arguments);
|
|
3031
|
+
}
|
|
3032
|
+
//#endregion
|
|
3033
|
+
//#region src/core/ProteinStructureViewer/components/Viewport/constants.ts
|
|
3034
|
+
/**
|
|
3035
|
+
* Fraction of the bounding sphere radius within which the camera still counts
|
|
3036
|
+
* as sitting at the default view, absorbing easing and float error.
|
|
3037
|
+
*/
|
|
3038
|
+
const DEFAULT_VIEW_TOLERANCE = .02;
|
|
3039
|
+
//#endregion
|
|
3040
|
+
//#region src/core/ProteinStructureViewer/components/Viewport/utils/camera.ts
|
|
3041
|
+
/** True when the camera's zoom/center differs from the default fit. */
|
|
3042
|
+
function isZoomedOffDefault(canvas3d) {
|
|
3043
|
+
const { center, radius } = canvas3d.boundingSphereVisible;
|
|
3044
|
+
if (radius <= 0) return false;
|
|
3045
|
+
const { state } = canvas3d.camera;
|
|
3046
|
+
const tolerance = radius * DEFAULT_VIEW_TOLERANCE;
|
|
3047
|
+
return Math.abs(state.radius - radius) > tolerance || Vec3.distance(state.target, center) > tolerance;
|
|
3048
|
+
}
|
|
3049
|
+
//#endregion
|
|
2079
3050
|
//#region src/core/ProteinStructureViewer/components/Viewport/hooks/useCameraReset.ts
|
|
2080
3051
|
/**
|
|
2081
3052
|
* Tracks whether the camera has moved off the default view, and puts it back.
|
|
@@ -2176,16 +3147,24 @@ function useCameraReset() {
|
|
|
2176
3147
|
/**
|
|
2177
3148
|
* Pinned to the lower-left of the viewport, clear of the sequence panel below
|
|
2178
3149
|
* and the axes widget in the corner.
|
|
3150
|
+
*
|
|
3151
|
+
* Anchored by its bottom edge, so the buttons stack upwards: the last one
|
|
3152
|
+
* stays put where a reader last saw it, and an earlier one appearing or going
|
|
3153
|
+
* does not move the rest. Reset comes first in the markup and so sits above
|
|
3154
|
+
* capture.
|
|
2179
3155
|
*/
|
|
2180
|
-
const
|
|
3156
|
+
const ViewportButtonStack = styled("div")`
|
|
2181
3157
|
position: absolute;
|
|
2182
3158
|
bottom: 48px;
|
|
2183
3159
|
z-index: 10;
|
|
3160
|
+
display: flex;
|
|
3161
|
+
flex-direction: column;
|
|
2184
3162
|
|
|
2185
3163
|
${(props) => {
|
|
2186
3164
|
const spaces = getSpaces(props);
|
|
2187
3165
|
return `
|
|
2188
3166
|
left: ${spaces === null || spaces === void 0 ? void 0 : spaces.m}px;
|
|
3167
|
+
gap: ${spaces === null || spaces === void 0 ? void 0 : spaces.xxs}px;
|
|
2189
3168
|
`;
|
|
2190
3169
|
}}
|
|
2191
3170
|
`;
|
|
@@ -2203,8 +3182,30 @@ const ResetCameraSlot = styled("div")`
|
|
|
2203
3182
|
*/
|
|
2204
3183
|
function createViewportView(viewSettings) {
|
|
2205
3184
|
return function ViewportWithReset() {
|
|
3185
|
+
const plugin = usePlugin();
|
|
2206
3186
|
const { theme } = useMolstarTheme(viewSettings);
|
|
2207
3187
|
const { cameraChanged, resetCamera } = useCameraReset();
|
|
3188
|
+
const showAxes = useViewSetting(viewSettings, (s) => {
|
|
3189
|
+
var _s$showAxes;
|
|
3190
|
+
return (_s$showAxes = s.showAxes) !== null && _s$showAxes !== void 0 ? _s$showAxes : true;
|
|
3191
|
+
});
|
|
3192
|
+
const download = useViewSetting(viewSettings, (s) => s.download);
|
|
3193
|
+
/**
|
|
3194
|
+
* Disabled while a capture is in flight. A high resolution takes long
|
|
3195
|
+
* enough to click twice through, and each click renders its own pass.
|
|
3196
|
+
*/
|
|
3197
|
+
const [downloading, setDownloading] = useState(false);
|
|
3198
|
+
const captureImage = useCallback(_asyncToGenerator(function* () {
|
|
3199
|
+
if (!download) return;
|
|
3200
|
+
setDownloading(true);
|
|
3201
|
+
try {
|
|
3202
|
+
yield downloadStructureImage(plugin, download);
|
|
3203
|
+
} catch (error) {
|
|
3204
|
+
console.error("Failed to download the structure image:", error);
|
|
3205
|
+
} finally {
|
|
3206
|
+
setDownloading(false);
|
|
3207
|
+
}
|
|
3208
|
+
}), [download, plugin]);
|
|
2208
3209
|
return /* @__PURE__ */ jsxs(Fragment$1, { children: [
|
|
2209
3210
|
/* @__PURE__ */ jsx(Viewport, {}),
|
|
2210
3211
|
/* @__PURE__ */ jsx("div", {
|
|
@@ -2213,18 +3214,37 @@ function createViewportView(viewSettings) {
|
|
|
2213
3214
|
}),
|
|
2214
3215
|
/* @__PURE__ */ jsx(ThemeProvider, {
|
|
2215
3216
|
theme,
|
|
2216
|
-
children: /* @__PURE__ */ jsx(
|
|
2217
|
-
hidden: !cameraChanged,
|
|
2218
|
-
children: /* @__PURE__ */ jsx(
|
|
2219
|
-
|
|
2220
|
-
|
|
3217
|
+
children: /* @__PURE__ */ jsxs(ViewportButtonStack, { children: [/* @__PURE__ */ jsx("div", {
|
|
3218
|
+
hidden: !showAxes || !cameraChanged,
|
|
3219
|
+
children: /* @__PURE__ */ jsx(Tooltip, {
|
|
3220
|
+
arrow: true,
|
|
3221
|
+
placement: "right",
|
|
2221
3222
|
title: "Reset camera",
|
|
3223
|
+
textAlign: "left",
|
|
3224
|
+
children: /* @__PURE__ */ jsx(Button, {
|
|
3225
|
+
"aria-label": "Reset camera",
|
|
3226
|
+
onClick: resetCamera,
|
|
3227
|
+
sdsStyle: "minimal",
|
|
3228
|
+
sdsType: "secondary",
|
|
3229
|
+
size: "medium",
|
|
3230
|
+
children: /* @__PURE__ */ jsx(ArrowCounterClockwiseIcon, {})
|
|
3231
|
+
})
|
|
3232
|
+
})
|
|
3233
|
+
}), download && /* @__PURE__ */ jsx(Tooltip, {
|
|
3234
|
+
arrow: true,
|
|
3235
|
+
placement: "right",
|
|
3236
|
+
title: "Download image",
|
|
3237
|
+
textAlign: "left",
|
|
3238
|
+
children: /* @__PURE__ */ jsx(Button, {
|
|
3239
|
+
"aria-label": "Download image of the structure",
|
|
3240
|
+
disabled: downloading,
|
|
3241
|
+
onClick: captureImage,
|
|
2222
3242
|
sdsStyle: "minimal",
|
|
2223
3243
|
sdsType: "secondary",
|
|
2224
3244
|
size: "medium",
|
|
2225
|
-
children: /* @__PURE__ */ jsx(
|
|
3245
|
+
children: /* @__PURE__ */ jsx(ApertureIcon, {})
|
|
2226
3246
|
})
|
|
2227
|
-
})
|
|
3247
|
+
})] })
|
|
2228
3248
|
})
|
|
2229
3249
|
] });
|
|
2230
3250
|
};
|
|
@@ -2304,37 +3324,274 @@ function syncClipToZoom(plugin, getClipRatio) {
|
|
|
2304
3324
|
}
|
|
2305
3325
|
}
|
|
2306
3326
|
//#endregion
|
|
2307
|
-
//#region src/core/ProteinStructureViewer/utils/
|
|
3327
|
+
//#region src/core/ProteinStructureViewer/utils/chains.ts
|
|
2308
3328
|
/**
|
|
2309
|
-
*
|
|
2310
|
-
*
|
|
3329
|
+
* The polymer of one chain, as named in the file. What each chain's cartoon is
|
|
3330
|
+
* built from, and so what makes a chain a thing Mol* can hide on its own.
|
|
2311
3331
|
*
|
|
2312
|
-
*
|
|
2313
|
-
*
|
|
2314
|
-
*
|
|
2315
|
-
*
|
|
2316
|
-
*
|
|
3332
|
+
* Paired with `chainLigandExpression`: between them they cover everything on a
|
|
3333
|
+
* chain the viewer draws, split by what it draws it as. The polymer
|
|
3334
|
+
* restriction is the one Mol*'s `polymer-cartoon` preset applied, and is what
|
|
3335
|
+
* keeps a heme from being handed to a representation that can only trace a
|
|
3336
|
+
* backbone.
|
|
2317
3337
|
*/
|
|
2318
|
-
function
|
|
2319
|
-
|
|
2320
|
-
|
|
2321
|
-
|
|
2322
|
-
|
|
3338
|
+
function chainPolymerExpression(chainId) {
|
|
3339
|
+
return MolScriptBuilder.struct.generator.atomGroups({
|
|
3340
|
+
"chain-test": MolScriptBuilder.core.rel.eq([MolScriptBuilder.ammp("auth_asym_id"), chainId]),
|
|
3341
|
+
"entity-test": MolScriptBuilder.core.rel.eq([MolScriptBuilder.ammp("entityType"), "polymer"])
|
|
3342
|
+
});
|
|
3343
|
+
}
|
|
3344
|
+
/**
|
|
3345
|
+
* Bonds worth following out of a ligand: the ones holding it to the protein.
|
|
3346
|
+
*
|
|
3347
|
+
* Mol*'s own pair, and metallic coordination is the half that matters most -
|
|
3348
|
+
* a heme's iron is held to its histidine by a coordination bond and not a
|
|
3349
|
+
* covalent one, so covalent alone would leave every metalloprotein's cofactor
|
|
3350
|
+
* looking dropped in rather than bound.
|
|
3351
|
+
*/
|
|
3352
|
+
const CONNECTING_BOND = MolScriptBuilder.core.flags.hasAny([MolScriptBuilder.struct.bondProperty.flags(), MolScriptBuilder.core.type.bitflags([BondType.fromNames(["covalent", "metal-coordination"])])]);
|
|
3353
|
+
/**
|
|
3354
|
+
* The heteroatoms of one chain - ligands, ions, glycans, lipids - along with
|
|
3355
|
+
* the residues holding them, which is what its ball-and-stick is built from.
|
|
3356
|
+
*
|
|
3357
|
+
* `non-polymer` is the one entity type a PDB's HETATM records land under,
|
|
3358
|
+
* ligands and ions alike, so there is nothing finer to test here: the
|
|
3359
|
+
* distinction Mol*'s presets draw between their `ligand`, `ion` and `lipid`
|
|
3360
|
+
* components is a residue-name lookup made to give each a slightly different
|
|
3361
|
+
* style, and all three are sticks. `branched` is the separate type glycans
|
|
3362
|
+
* arrive as.
|
|
3363
|
+
*
|
|
3364
|
+
* Water is the third type and is left out of the seed. Every solvent molecule
|
|
3365
|
+
* drawn as sticks buries the structure they surround, which is why Mol* draws
|
|
3366
|
+
* them at 60% alpha rather than plain, and none of them is what "show the
|
|
3367
|
+
* ligands" asks for.
|
|
3368
|
+
*
|
|
3369
|
+
* One layer of bonds out from there, taken as whole residues, is what brings
|
|
3370
|
+
* the binding residue along - myoglobin's His93, say. Without it the heme
|
|
3371
|
+
* floats unattached in the middle of a cartoon it is visibly bonded to, and
|
|
3372
|
+
* the bond drawn to its iron ends in mid-air. One layer and no more: the
|
|
3373
|
+
* residue that holds the ligand, not that residue's own neighbours.
|
|
3374
|
+
*
|
|
3375
|
+
* Intersected back with the chain, so everything a chain is drawn with belongs
|
|
3376
|
+
* to that chain. A ligand bonded across an interface would otherwise leave the
|
|
3377
|
+
* partner chain's residue in this chain's component, somewhere hiding the
|
|
3378
|
+
* partner chain could not reach.
|
|
3379
|
+
*/
|
|
3380
|
+
function chainLigandExpression(chainId) {
|
|
3381
|
+
const onThisChain = MolScriptBuilder.core.rel.eq([MolScriptBuilder.ammp("auth_asym_id"), chainId]);
|
|
3382
|
+
return MolScriptBuilder.struct.modifier.union([MolScriptBuilder.struct.modifier.intersectBy({
|
|
3383
|
+
0: MolScriptBuilder.struct.modifier.includeConnected({
|
|
3384
|
+
0: MolScriptBuilder.struct.generator.atomGroups({
|
|
3385
|
+
"chain-test": onThisChain,
|
|
3386
|
+
"entity-test": MolScriptBuilder.core.set.has([MolScriptBuilder.set("non-polymer", "branched"), MolScriptBuilder.ammp("entityType")])
|
|
3387
|
+
}),
|
|
3388
|
+
"as-whole-residues": true,
|
|
3389
|
+
"bond-test": CONNECTING_BOND,
|
|
3390
|
+
"layer-count": 1
|
|
3391
|
+
}),
|
|
3392
|
+
by: MolScriptBuilder.struct.generator.atomGroups({ "chain-test": onThisChain })
|
|
3393
|
+
})]);
|
|
3394
|
+
}
|
|
3395
|
+
/**
|
|
3396
|
+
* Matches how the sequence panel captions its chains, which reaches the same
|
|
3397
|
+
* label through Mol*'s own `getChainOptions`. Deriving it the same way is what
|
|
3398
|
+
* keeps a chain from going by one name in the legend and another in the panel.
|
|
3399
|
+
*/
|
|
3400
|
+
const CHAIN_LABEL_OPTIONS = {
|
|
3401
|
+
granularity: "chain",
|
|
3402
|
+
hidePrefix: true,
|
|
3403
|
+
htmlStyling: false
|
|
3404
|
+
};
|
|
3405
|
+
/**
|
|
3406
|
+
* Reads the chains of a structure and the polymer residues on each.
|
|
3407
|
+
*
|
|
3408
|
+
* Residue indices are Mol*'s residue keys, counting residues in file order
|
|
3409
|
+
* across the whole structure, so what is reported here addresses the same
|
|
3410
|
+
* residues as `plddt`, `residueOverlay` and `selection`.
|
|
3411
|
+
*
|
|
3412
|
+
* Heteroatoms are drawn (see `chainLigandExpression`) but are not counted
|
|
3413
|
+
* here. A heme is a residue to the file and not to a reader: it is no part of
|
|
3414
|
+
* the sequence the panel lists, and averaging a confidence score over it would
|
|
3415
|
+
* divide by a residue that has none.
|
|
3416
|
+
*
|
|
3417
|
+
* Residues are gathered into a set rather than inferred from the ends: a chain
|
|
3418
|
+
* carrying several symmetry operators repeats each of its residues once per
|
|
3419
|
+
* operator, and a structure whose chains interleave leaves a chain's indices
|
|
3420
|
+
* non-contiguous. Neither is what a predicted complex looks like, but a range
|
|
3421
|
+
* would misread both.
|
|
3422
|
+
*/
|
|
3423
|
+
function scanChains(structure) {
|
|
3424
|
+
const accumulators = /* @__PURE__ */ new Map();
|
|
3425
|
+
const location = StructureElement.Location.create(structure);
|
|
3426
|
+
for (const unit of structure.units) {
|
|
3427
|
+
location.unit = unit;
|
|
3428
|
+
for (let i = 0; i < unit.elements.length; i++) {
|
|
3429
|
+
location.element = unit.elements[i];
|
|
3430
|
+
const chainId = StructureProperties.chain.auth_asym_id(location);
|
|
3431
|
+
let chain = accumulators.get(chainId);
|
|
3432
|
+
if (!chain) {
|
|
3433
|
+
chain = {
|
|
3434
|
+
chainId,
|
|
3435
|
+
label: elementLabel(location, CHAIN_LABEL_OPTIONS),
|
|
3436
|
+
residues: /* @__PURE__ */ new Set()
|
|
3437
|
+
};
|
|
3438
|
+
accumulators.set(chainId, chain);
|
|
3439
|
+
}
|
|
3440
|
+
if (StructureProperties.entity.type(location) !== "polymer") continue;
|
|
3441
|
+
chain.residues.add(StructureProperties.residue.key(location));
|
|
3442
|
+
}
|
|
3443
|
+
}
|
|
3444
|
+
const ordered = [...accumulators.values()].filter((chain) => chain.residues.size > 0).map((chain) => _objectSpread2(_objectSpread2({}, chain), {}, { residues: [...chain.residues].sort((a, b) => a - b) })).sort((a, b) => {
|
|
3445
|
+
var _a$residues$, _b$residues$;
|
|
3446
|
+
return ((_a$residues$ = a.residues[0]) !== null && _a$residues$ !== void 0 ? _a$residues$ : 0) - ((_b$residues$ = b.residues[0]) !== null && _b$residues$ !== void 0 ? _b$residues$ : 0);
|
|
3447
|
+
});
|
|
2323
3448
|
return {
|
|
2324
|
-
|
|
2325
|
-
|
|
2326
|
-
|
|
2327
|
-
|
|
2328
|
-
|
|
3449
|
+
chainLabels: new Map([...accumulators.values()].map(({ chainId, label }) => [chainId, label])),
|
|
3450
|
+
chains: ordered.map(({ chainId, label, residues }) => {
|
|
3451
|
+
var _residues, _residues$;
|
|
3452
|
+
return {
|
|
3453
|
+
chainId,
|
|
3454
|
+
endIndex: (_residues = residues[residues.length - 1]) !== null && _residues !== void 0 ? _residues : 0,
|
|
3455
|
+
label,
|
|
3456
|
+
residueCount: residues.length,
|
|
3457
|
+
startIndex: (_residues$ = residues[0]) !== null && _residues$ !== void 0 ? _residues$ : 0
|
|
3458
|
+
};
|
|
3459
|
+
}),
|
|
3460
|
+
residuesByChain: new Map(ordered.map(({ chainId, residues }) => [chainId, residues]))
|
|
2329
3461
|
};
|
|
2330
3462
|
}
|
|
3463
|
+
/** True when the two lists name the same chains, in the same order. */
|
|
3464
|
+
function chainsEqual(a, b) {
|
|
3465
|
+
return a.length === b.length && a.every((chain, i) => {
|
|
3466
|
+
const other = b[i];
|
|
3467
|
+
return other !== void 0 && chain.chainId === other.chainId && chain.startIndex === other.startIndex && chain.endIndex === other.endIndex && chain.residueCount === other.residueCount;
|
|
3468
|
+
});
|
|
3469
|
+
}
|
|
3470
|
+
//#endregion
|
|
3471
|
+
//#region src/core/ProteinStructureViewer/utils/molstarSpec.ts
|
|
2331
3472
|
/**
|
|
2332
|
-
*
|
|
2333
|
-
*
|
|
2334
|
-
*
|
|
3473
|
+
* The spec's list-valued keys. These are appended rather than merged: Mol*
|
|
3474
|
+
* reads them as collections, so a consumer's entries join the viewer's instead
|
|
3475
|
+
* of replacing them.
|
|
3476
|
+
*
|
|
3477
|
+
* `config` is the one where order carries meaning - Mol* folds the list into a
|
|
3478
|
+
* Map in order, so a later entry overwrites an earlier one, and appending is
|
|
3479
|
+
* what lets a consumer override a setting the viewer chose.
|
|
2335
3480
|
*/
|
|
2336
|
-
|
|
2337
|
-
|
|
3481
|
+
const LIST_KEYS = [
|
|
3482
|
+
"actions",
|
|
3483
|
+
"animations",
|
|
3484
|
+
"behaviors",
|
|
3485
|
+
"config",
|
|
3486
|
+
"customFormats",
|
|
3487
|
+
"customParamEditors"
|
|
3488
|
+
];
|
|
3489
|
+
/**
|
|
3490
|
+
* Whether a value should be merged into rather than replaced.
|
|
3491
|
+
*
|
|
3492
|
+
* Only object literals qualify. Arrays are collections, and the spec is full
|
|
3493
|
+
* of React components and Mol* class instances, all of which are values in
|
|
3494
|
+
* their own right - merging into one would take it apart.
|
|
3495
|
+
*/
|
|
3496
|
+
function isPlainObject(value) {
|
|
3497
|
+
if (typeof value !== "object" || value === null || Array.isArray(value)) return false;
|
|
3498
|
+
const proto = Object.getPrototypeOf(value);
|
|
3499
|
+
return proto === Object.prototype || proto === null;
|
|
3500
|
+
}
|
|
3501
|
+
function deepMerge(base, override) {
|
|
3502
|
+
if (!isPlainObject(base) || !isPlainObject(override)) return override;
|
|
3503
|
+
const merged = _objectSpread2({}, base);
|
|
3504
|
+
for (const [key, value] of Object.entries(override)) merged[key] = key in base ? deepMerge(base[key], value) : value;
|
|
3505
|
+
return merged;
|
|
3506
|
+
}
|
|
3507
|
+
function withoutLists(spec) {
|
|
3508
|
+
const rest = _objectSpread2({}, spec);
|
|
3509
|
+
for (const key of LIST_KEYS) delete rest[key];
|
|
3510
|
+
return rest;
|
|
3511
|
+
}
|
|
3512
|
+
/**
|
|
3513
|
+
* Lays a consumer's Mol* spec over the viewer's own.
|
|
3514
|
+
*
|
|
3515
|
+
* The viewer builds a spec of its own - the sequence panel and viewport it
|
|
3516
|
+
* renders, the controls it hides, the behaviors it drops - and this is how a
|
|
3517
|
+
* consumer reaches the rest of Mol* without the viewer having to grow a prop
|
|
3518
|
+
* per setting. Anything the consumer names wins, so `canvas3d.renderer` or a
|
|
3519
|
+
* `PluginConfig` item can be set to something other than the default the
|
|
3520
|
+
* viewer picked.
|
|
3521
|
+
*
|
|
3522
|
+
* The one thing it cannot do is take something away: `behaviors` is appended
|
|
3523
|
+
* to, so a behavior the viewer removed - Mol*'s click-to-zoom camera - stays
|
|
3524
|
+
* removed, and one the viewer kept cannot be dropped.
|
|
3525
|
+
*/
|
|
3526
|
+
function mergeMolstarSpec(base, override) {
|
|
3527
|
+
if (!override) return base;
|
|
3528
|
+
const merged = deepMerge(withoutLists(base), withoutLists(override));
|
|
3529
|
+
for (const key of LIST_KEYS) {
|
|
3530
|
+
var _base, _override;
|
|
3531
|
+
const ours = (_base = base[key]) !== null && _base !== void 0 ? _base : [];
|
|
3532
|
+
const theirs = (_override = override[key]) !== null && _override !== void 0 ? _override : [];
|
|
3533
|
+
if (ours.length > 0 || theirs.length > 0) merged[key] = [...ours, ...theirs];
|
|
3534
|
+
}
|
|
3535
|
+
return merged;
|
|
3536
|
+
}
|
|
3537
|
+
//#endregion
|
|
3538
|
+
//#region src/core/ProteinStructureViewer/utils/chainColorTheme.ts
|
|
3539
|
+
/** Mol* color theme name under which per-chain coloring is registered. */
|
|
3540
|
+
const CHAIN_COLOR_THEME_NAME = "chain-color";
|
|
3541
|
+
/** Painted for a chain with no color assigned, or one assigned a bad value. */
|
|
3542
|
+
const DEFAULT_CHAIN_COLOR_HEX = "#808080";
|
|
3543
|
+
const DEFAULT_CHAIN_COLOR = Color.fromRgb(128, 128, 128);
|
|
3544
|
+
/**
|
|
3545
|
+
* Builds a Mol* color theme that paints each chain its own color.
|
|
3546
|
+
*
|
|
3547
|
+
* This stands in for Mol*'s built-in `chain-id` theme, which picks its own
|
|
3548
|
+
* colors from a palette we cannot read back. Owning the assignment is what
|
|
3549
|
+
* lets the chain legend show a swatch that matches the structure, rather than
|
|
3550
|
+
* a key for colors it has to guess at.
|
|
3551
|
+
*
|
|
3552
|
+
* Created per plugin instance, and its state read live inside `color()`, for
|
|
3553
|
+
* the same reasons as the residue value theme beside it: several viewers can
|
|
3554
|
+
* color chains differently on one page, and recoloring does not rebuild the
|
|
3555
|
+
* structure.
|
|
3556
|
+
*/
|
|
3557
|
+
function createChainColorTheme() {
|
|
3558
|
+
const state = {
|
|
3559
|
+
colors: /* @__PURE__ */ new Map(),
|
|
3560
|
+
version: 0
|
|
3561
|
+
};
|
|
3562
|
+
const provider = {
|
|
3563
|
+
category: "chain property",
|
|
3564
|
+
defaultValues: {},
|
|
3565
|
+
factory() {
|
|
3566
|
+
const { colors } = state;
|
|
3567
|
+
const parsed = /* @__PURE__ */ new Map();
|
|
3568
|
+
for (const [chainId, hex] of colors) parsed.set(chainId, themeColor(hex, DEFAULT_CHAIN_COLOR_HEX));
|
|
3569
|
+
return {
|
|
3570
|
+
color(location) {
|
|
3571
|
+
var _parsed$get;
|
|
3572
|
+
if (!StructureElement.Location.is(location)) return DEFAULT_CHAIN_COLOR;
|
|
3573
|
+
const chainId = StructureProperties.chain.auth_asym_id(location);
|
|
3574
|
+
return (_parsed$get = parsed.get(chainId)) !== null && _parsed$get !== void 0 ? _parsed$get : DEFAULT_CHAIN_COLOR;
|
|
3575
|
+
},
|
|
3576
|
+
contextHash: state.version,
|
|
3577
|
+
description: "Color residues by the chain they sit on",
|
|
3578
|
+
factory: provider.factory,
|
|
3579
|
+
granularity: "group",
|
|
3580
|
+
props: {}
|
|
3581
|
+
};
|
|
3582
|
+
},
|
|
3583
|
+
getParams: () => ({}),
|
|
3584
|
+
isApplicable: () => true,
|
|
3585
|
+
label: "Chain Color",
|
|
3586
|
+
name: CHAIN_COLOR_THEME_NAME
|
|
3587
|
+
};
|
|
3588
|
+
return {
|
|
3589
|
+
provider,
|
|
3590
|
+
setState(colors) {
|
|
3591
|
+
state.colors = colors;
|
|
3592
|
+
state.version++;
|
|
3593
|
+
}
|
|
3594
|
+
};
|
|
2338
3595
|
}
|
|
2339
3596
|
//#endregion
|
|
2340
3597
|
//#region src/core/ProteinStructureViewer/utils/plddt.ts
|
|
@@ -2370,6 +3627,14 @@ const PLDDT_COLOR_SCALE = {
|
|
|
2370
3627
|
]
|
|
2371
3628
|
};
|
|
2372
3629
|
const PLDDT_BANDS = PLDDT_COLOR_SCALE.kind === "stepped" ? PLDDT_COLOR_SCALE.stops : [];
|
|
3630
|
+
/**
|
|
3631
|
+
* The band colors alone, ascending from least to most confident.
|
|
3632
|
+
*
|
|
3633
|
+
* What the chain legend shows in place of a single color while pLDDT is
|
|
3634
|
+
* painting the structure: no one color stands for a chain then, so the swatch
|
|
3635
|
+
* carries the whole key instead.
|
|
3636
|
+
*/
|
|
3637
|
+
const PLDDT_BAND_COLORS = PLDDT_BANDS.map((stop) => stop.color);
|
|
2373
3638
|
const DEFAULT_PLDDT_COLOR = Color.fromRgb(128, 128, 128);
|
|
2374
3639
|
/**
|
|
2375
3640
|
* Maps a pLDDT confidence score on the 0-100 B-factor scale to its band color.
|
|
@@ -2411,47 +3676,23 @@ function injectPlddtIntoPdb(pdbData, plddtValues) {
|
|
|
2411
3676
|
/**
|
|
2412
3677
|
* Mol* color theme that reads pLDDT scores out of the B-factor column, paired
|
|
2413
3678
|
* with `injectPlddtIntoPdb`. Registered per plugin instance.
|
|
2414
|
-
*/
|
|
2415
|
-
const PlddtColoring = CustomElementProperty.create({
|
|
2416
|
-
coloring: {
|
|
2417
|
-
defaultColor: DEFAULT_PLDDT_COLOR,
|
|
2418
|
-
getColor(e) {
|
|
2419
|
-
return plddtToColor(e);
|
|
2420
|
-
}
|
|
2421
|
-
},
|
|
2422
|
-
getData(model) {
|
|
2423
|
-
const map = /* @__PURE__ */ new Map();
|
|
2424
|
-
const atomCount = model.atomicHierarchy.atoms._rowCount;
|
|
2425
|
-
for (let i = 0; i < atomCount; i++) map.set(i, model.atomicConformation.B_iso_or_equiv.value(i));
|
|
2426
|
-
return { value: map };
|
|
2427
|
-
},
|
|
2428
|
-
label: "pLDDT",
|
|
2429
|
-
name: PLDDT_THEME_NAME
|
|
2430
|
-
});
|
|
2431
|
-
//#endregion
|
|
2432
|
-
//#region src/core/ProteinStructureViewer/utils/color.ts
|
|
2433
|
-
/** Parses `#RRGGBB` (or `RRGGBB`) into a Mol* `Color`. */
|
|
2434
|
-
function parseHexColor(hex) {
|
|
2435
|
-
const h = hex.replace("#", "");
|
|
2436
|
-
return Color.fromRgb(parseInt(h.substring(0, 2), 16), parseInt(h.substring(2, 4), 16), parseInt(h.substring(4, 6), 16));
|
|
2437
|
-
}
|
|
2438
|
-
/**
|
|
2439
|
-
* Parses a theme color into a Mol* `Color`, falling back when the token is
|
|
2440
|
-
* missing or is a format Mol* cannot consume (theme values are hex in practice,
|
|
2441
|
-
* but the palette types allow any CSS color string).
|
|
2442
|
-
*/
|
|
2443
|
-
function themeColor(value, fallback) {
|
|
2444
|
-
const candidate = value === null || value === void 0 ? void 0 : value.trim();
|
|
2445
|
-
return parseHexColor(candidate !== void 0 && /^#?[0-9a-f]{6}$/i.test(candidate) ? candidate : fallback);
|
|
2446
|
-
}
|
|
2447
|
-
/**
|
|
2448
|
-
* Neutral fill for residues with no overlay value. Sits between the light and
|
|
2449
|
-
* dark backgrounds so unhighlighted geometry stays legible in both modes.
|
|
2450
|
-
*/
|
|
2451
|
-
function neutralResidueColor(mode) {
|
|
2452
|
-
const g = mode === "dark" ? 100 : 180;
|
|
2453
|
-
return Color.fromRgb(g, g, g);
|
|
2454
|
-
}
|
|
3679
|
+
*/
|
|
3680
|
+
const PlddtColoring = CustomElementProperty.create({
|
|
3681
|
+
coloring: {
|
|
3682
|
+
defaultColor: DEFAULT_PLDDT_COLOR,
|
|
3683
|
+
getColor(e) {
|
|
3684
|
+
return plddtToColor(e);
|
|
3685
|
+
}
|
|
3686
|
+
},
|
|
3687
|
+
getData(model) {
|
|
3688
|
+
const map = /* @__PURE__ */ new Map();
|
|
3689
|
+
const atomCount = model.atomicHierarchy.atoms._rowCount;
|
|
3690
|
+
for (let i = 0; i < atomCount; i++) map.set(i, model.atomicConformation.B_iso_or_equiv.value(i));
|
|
3691
|
+
return { value: map };
|
|
3692
|
+
},
|
|
3693
|
+
label: "pLDDT",
|
|
3694
|
+
name: PLDDT_THEME_NAME
|
|
3695
|
+
});
|
|
2455
3696
|
//#endregion
|
|
2456
3697
|
//#region src/core/ProteinStructureViewer/utils/residueValueTheme.ts
|
|
2457
3698
|
/** Mol* color theme name under which residue value overlays are registered. */
|
|
@@ -2510,10 +3751,13 @@ function createResidueValueTheme(mode) {
|
|
|
2510
3751
|
}
|
|
2511
3752
|
//#endregion
|
|
2512
3753
|
//#region src/core/ProteinStructureViewer/hooks/useMolstarPlugin.ts
|
|
2513
|
-
/**
|
|
2514
|
-
|
|
2515
|
-
|
|
2516
|
-
|
|
3754
|
+
/**
|
|
3755
|
+
* Theme used when neither pLDDT scores nor an overlay are supplied. Our own
|
|
3756
|
+
* per-chain theme rather than Mol*'s built-in `chain-id`, so the chain legend
|
|
3757
|
+
* can show swatches that match the structure instead of guessing at the colors
|
|
3758
|
+
* Mol* picked.
|
|
3759
|
+
*/
|
|
3760
|
+
const FALLBACK_THEME_NAME = CHAIN_COLOR_THEME_NAME;
|
|
2517
3761
|
/** Delay before retrying initialization while the container has no size. */
|
|
2518
3762
|
const LAYOUT_RETRY_MS = 100;
|
|
2519
3763
|
/** How long to wait for a frame before starting without one. */
|
|
@@ -2550,38 +3794,6 @@ function nextFrame() {
|
|
|
2550
3794
|
*/
|
|
2551
3795
|
const HIGHLIGHT_STRENGTH = .2;
|
|
2552
3796
|
const SELECT_STRENGTH = 0;
|
|
2553
|
-
const AXES_ON = {
|
|
2554
|
-
name: "on",
|
|
2555
|
-
params: {
|
|
2556
|
-
alpha: .51,
|
|
2557
|
-
colorX: 16711680,
|
|
2558
|
-
colorY: 32768,
|
|
2559
|
-
colorZ: 255,
|
|
2560
|
-
labelColorX: 8421504,
|
|
2561
|
-
labelColorY: 8421504,
|
|
2562
|
-
labelColorZ: 8421504,
|
|
2563
|
-
labelOpacity: 1,
|
|
2564
|
-
labelScale: .25,
|
|
2565
|
-
labelX: "X",
|
|
2566
|
-
labelY: "Y",
|
|
2567
|
-
labelZ: "Z",
|
|
2568
|
-
location: "bottom-left",
|
|
2569
|
-
locationOffsetX: 0,
|
|
2570
|
-
locationOffsetY: 0,
|
|
2571
|
-
originColor: 8421504,
|
|
2572
|
-
planeColorXY: 8421504,
|
|
2573
|
-
planeColorXZ: 8421504,
|
|
2574
|
-
planeColorYZ: 8421504,
|
|
2575
|
-
radiusScale: .075,
|
|
2576
|
-
scale: .15,
|
|
2577
|
-
showLabels: false,
|
|
2578
|
-
showPlanes: true
|
|
2579
|
-
}
|
|
2580
|
-
};
|
|
2581
|
-
const AXES_OFF = {
|
|
2582
|
-
name: "off",
|
|
2583
|
-
params: {}
|
|
2584
|
-
};
|
|
2585
3797
|
/**
|
|
2586
3798
|
* Turns the screenshot controls off, on the versions of Mol* that have them.
|
|
2587
3799
|
*
|
|
@@ -2607,13 +3819,13 @@ function createViewer(_x) {
|
|
|
2607
3819
|
return _createViewer.apply(this, arguments);
|
|
2608
3820
|
}
|
|
2609
3821
|
function _createViewer() {
|
|
2610
|
-
_createViewer = _asyncToGenerator(function* ({ backgroundColor, edgeColor, highlightColor, residueValueTheme, root, showAxes, showSequenceViewer, viewSettings }) {
|
|
3822
|
+
_createViewer = _asyncToGenerator(function* ({ backgroundColor, chainColorTheme, edgeColor, highlightColor, molstarSpec, residueValueTheme, root, showAxes, showSequenceViewer, viewSettings }) {
|
|
2611
3823
|
var _spec$config;
|
|
2612
3824
|
const spec = DefaultPluginUISpec();
|
|
2613
3825
|
const behaviors = spec.behaviors.filter((b) => b.transformer !== PluginBehaviors.Camera.FocusLoci);
|
|
2614
3826
|
const plugin = yield createPluginUI({
|
|
2615
3827
|
render: renderReact18,
|
|
2616
|
-
spec: _objectSpread2(_objectSpread2({}, spec), {}, {
|
|
3828
|
+
spec: mergeMolstarSpec(_objectSpread2(_objectSpread2({}, spec), {}, {
|
|
2617
3829
|
behaviors,
|
|
2618
3830
|
canvas3d: {
|
|
2619
3831
|
camera: { helper: { axes: showAxes ? AXES_ON : AXES_OFF } },
|
|
@@ -2629,10 +3841,16 @@ function _createViewer() {
|
|
|
2629
3841
|
selectStrength: SELECT_STRENGTH
|
|
2630
3842
|
}
|
|
2631
3843
|
},
|
|
2632
|
-
components:
|
|
3844
|
+
components: {
|
|
3845
|
+
controls: {
|
|
3846
|
+
bottom: "none",
|
|
3847
|
+
left: "none",
|
|
3848
|
+
right: "none"
|
|
3849
|
+
},
|
|
2633
3850
|
remoteState: "none",
|
|
2634
|
-
sequenceViewer: { view: createSequenceView(viewSettings) }
|
|
2635
|
-
|
|
3851
|
+
sequenceViewer: { view: createSequenceView(viewSettings) },
|
|
3852
|
+
viewport: { view: createViewportView(viewSettings) }
|
|
3853
|
+
},
|
|
2636
3854
|
config: [
|
|
2637
3855
|
...(_spec$config = spec.config) !== null && _spec$config !== void 0 ? _spec$config : [],
|
|
2638
3856
|
[PluginConfig.Viewport.ShowExpand, false],
|
|
@@ -2653,12 +3871,13 @@ function _createViewer() {
|
|
|
2653
3871
|
top: showSequenceViewer ? "full" : "hidden"
|
|
2654
3872
|
}
|
|
2655
3873
|
} }
|
|
2656
|
-
}),
|
|
3874
|
+
}), molstarSpec),
|
|
2657
3875
|
target: root
|
|
2658
3876
|
});
|
|
2659
3877
|
const registry = plugin.representation.structure.themes.colorThemeRegistry;
|
|
2660
3878
|
if (PlddtColoring.colorThemeProvider) registry.add(PlddtColoring.colorThemeProvider);
|
|
2661
3879
|
registry.add(residueValueTheme.provider);
|
|
3880
|
+
registry.add(chainColorTheme.provider);
|
|
2662
3881
|
for (const p of [...plugin.managers.lociLabels.providers]) plugin.managers.lociLabels.removeProvider(p);
|
|
2663
3882
|
plugin.managers.structure.focus.behaviors.current.subscribe((entry) => {
|
|
2664
3883
|
const select = plugin.managers.interactivity.lociSelects;
|
|
@@ -2669,7 +3888,112 @@ function _createViewer() {
|
|
|
2669
3888
|
});
|
|
2670
3889
|
return _createViewer.apply(this, arguments);
|
|
2671
3890
|
}
|
|
2672
|
-
|
|
3891
|
+
/**
|
|
3892
|
+
* The representation parameters Mol*'s own presets compute, read from the same
|
|
3893
|
+
* manager state they read. Ported rather than hardcoded so a chain drawn here
|
|
3894
|
+
* looks exactly like the one the preset used to draw. Mol* hands the same set
|
|
3895
|
+
* to its cartoons and its ball-and-sticks, and so does this.
|
|
3896
|
+
*/
|
|
3897
|
+
function representationTypeParams(plugin) {
|
|
3898
|
+
const { hydrogens, ignoreLight, visualQuality } = plugin.managers.structure.component.state.options;
|
|
3899
|
+
return {
|
|
3900
|
+
ignoreHydrogens: hydrogens !== "all",
|
|
3901
|
+
ignoreHydrogensVariant: hydrogens === "only-polar" ? "non-polar" : "all",
|
|
3902
|
+
ignoreLight,
|
|
3903
|
+
quality: visualQuality
|
|
3904
|
+
};
|
|
3905
|
+
}
|
|
3906
|
+
/**
|
|
3907
|
+
* The two halves of a chain the viewer draws. Each names the component its
|
|
3908
|
+
* half is built under and tags the representation drawn over it, and it is
|
|
3909
|
+
* that tag `applyColorTheme` reads back to tell the two apart.
|
|
3910
|
+
*/
|
|
3911
|
+
const POLYMER_PART = "polymer";
|
|
3912
|
+
const LIGAND_PART = "ligand";
|
|
3913
|
+
/**
|
|
3914
|
+
* True for the representation drawing a chain's heteroatoms.
|
|
3915
|
+
*
|
|
3916
|
+
* Read off the tag put on the representation when it was built, rather than
|
|
3917
|
+
* off the component's key. Mol* does not store the key as it was given: it
|
|
3918
|
+
* files components under `structure-component-<key>`, so a test against the
|
|
3919
|
+
* key as written here silently matches nothing, and every ligand quietly takes
|
|
3920
|
+
* the structure-wide theme instead. The tag survives untouched.
|
|
3921
|
+
*/
|
|
3922
|
+
function isLigandRepresentation(representation) {
|
|
3923
|
+
var _representation$cell$;
|
|
3924
|
+
return ((_representation$cell$ = representation.cell.transform.tags) === null || _representation$cell$ === void 0 ? void 0 : _representation$cell$.includes(LIGAND_PART)) === true;
|
|
3925
|
+
}
|
|
3926
|
+
/**
|
|
3927
|
+
* How heteroatoms are colored: the theme Mol* puts on a ball-and-stick when
|
|
3928
|
+
* left to itself, with the parameters it chooses too.
|
|
3929
|
+
*
|
|
3930
|
+
* Named rather than left blank only so that it survives `applyColorTheme`,
|
|
3931
|
+
* which would otherwise repaint the ligands along with everything else. The
|
|
3932
|
+
* structure-wide theme is the wrong answer for them twice over: a heme reads
|
|
3933
|
+
* as a heme because its iron is orange and its nitrogens are blue, which one
|
|
3934
|
+
* flat color throws away, and pLDDT and residue overlays have no value for a
|
|
3935
|
+
* HETATM to be colored by at all.
|
|
3936
|
+
*/
|
|
3937
|
+
const ELEMENT_THEME = "element-symbol";
|
|
3938
|
+
/**
|
|
3939
|
+
* Draws one chain: its polymer as a cartoon, its ligands and ions as
|
|
3940
|
+
* ball-and-stick.
|
|
3941
|
+
*
|
|
3942
|
+
* Two components rather than one, because a component is what a representation
|
|
3943
|
+
* attaches to and neither representation suits both halves - a cartoon has no
|
|
3944
|
+
* backbone to trace through a heme, and a ball-and-stick over the whole chain
|
|
3945
|
+
* would draw every protein atom as a sphere.
|
|
3946
|
+
*
|
|
3947
|
+
* Hands back the refs of whichever components the chain turned out to have,
|
|
3948
|
+
* which is what `setSubtreeVisibility` is later pointed at. Grouping them
|
|
3949
|
+
* under the chain is what makes hiding a chain take its ligands with it.
|
|
3950
|
+
*/
|
|
3951
|
+
function buildChainComponents(_x5, _x6, _x7, _x8) {
|
|
3952
|
+
return _buildChainComponents.apply(this, arguments);
|
|
3953
|
+
}
|
|
3954
|
+
function _buildChainComponents() {
|
|
3955
|
+
_buildChainComponents = _asyncToGenerator(function* (plugin, structure, chain, typeParams) {
|
|
3956
|
+
const builders = plugin.builders.structure;
|
|
3957
|
+
const refs = [];
|
|
3958
|
+
const addPart = function() {
|
|
3959
|
+
var _ref = _asyncToGenerator(function* (part, expression, props) {
|
|
3960
|
+
const component = yield builders.tryCreateComponentFromExpression(structure, expression, `${part}-${chain.chainId}`, { label: chain.label });
|
|
3961
|
+
if (!component) return;
|
|
3962
|
+
yield builders.representation.addRepresentation(component, props, { tag: part });
|
|
3963
|
+
refs.push(component.ref);
|
|
3964
|
+
});
|
|
3965
|
+
return function addPart(_x2, _x3, _x4) {
|
|
3966
|
+
return _ref.apply(this, arguments);
|
|
3967
|
+
};
|
|
3968
|
+
}();
|
|
3969
|
+
yield addPart(POLYMER_PART, chainPolymerExpression(chain.chainId), {
|
|
3970
|
+
type: "cartoon",
|
|
3971
|
+
typeParams
|
|
3972
|
+
});
|
|
3973
|
+
yield addPart(LIGAND_PART, chainLigandExpression(chain.chainId), {
|
|
3974
|
+
color: ELEMENT_THEME,
|
|
3975
|
+
type: "ball-and-stick",
|
|
3976
|
+
typeParams
|
|
3977
|
+
});
|
|
3978
|
+
return refs;
|
|
3979
|
+
});
|
|
3980
|
+
return _buildChainComponents.apply(this, arguments);
|
|
3981
|
+
}
|
|
3982
|
+
const NOTHING_LOADED = {
|
|
3983
|
+
chains: [],
|
|
3984
|
+
componentRefs: /* @__PURE__ */ new Map(),
|
|
3985
|
+
residuesByChain: /* @__PURE__ */ new Map()
|
|
3986
|
+
};
|
|
3987
|
+
/**
|
|
3988
|
+
* Parses the PDB and draws each chain: a cartoon over its polymer, and
|
|
3989
|
+
* ball-and-stick over its ligands and ions.
|
|
3990
|
+
*
|
|
3991
|
+
* Mol*'s `default` hierarchy preset would be shorter, but it groups every
|
|
3992
|
+
* polymer chain into a single component, and a component is the unit Mol* can
|
|
3993
|
+
* hide. Building them per chain is what makes a chain individually hideable;
|
|
3994
|
+
* the refs handed back are what `setSubtreeVisibility` is later pointed at.
|
|
3995
|
+
*/
|
|
3996
|
+
function loadStructure(_x9, _x10, _x11, _x12) {
|
|
2673
3997
|
return _loadStructure.apply(this, arguments);
|
|
2674
3998
|
}
|
|
2675
3999
|
function _loadStructure() {
|
|
@@ -2682,31 +4006,69 @@ function _loadStructure() {
|
|
|
2682
4006
|
label: "Structure"
|
|
2683
4007
|
});
|
|
2684
4008
|
const trajectory = yield plugin.builders.structure.parseTrajectory(data, "pdb");
|
|
2685
|
-
yield plugin.builders.structure.
|
|
2686
|
-
|
|
2687
|
-
|
|
2688
|
-
|
|
2689
|
-
name: "model",
|
|
2690
|
-
params: {}
|
|
2691
|
-
}
|
|
4009
|
+
const model = yield plugin.builders.structure.createModel(trajectory);
|
|
4010
|
+
const structure = yield plugin.builders.structure.createStructure(model, {
|
|
4011
|
+
name: "model",
|
|
4012
|
+
params: {}
|
|
2692
4013
|
});
|
|
4014
|
+
const data3d = structure.data;
|
|
4015
|
+
if (!data3d) return NOTHING_LOADED;
|
|
4016
|
+
const { chainLabels, chains, residuesByChain } = scanChains(data3d);
|
|
4017
|
+
const typeParams = representationTypeParams(plugin);
|
|
4018
|
+
const componentRefs = /* @__PURE__ */ new Map();
|
|
4019
|
+
for (const [chainId, label] of chainLabels) {
|
|
4020
|
+
const refs = yield buildChainComponents(plugin, structure, {
|
|
4021
|
+
chainId,
|
|
4022
|
+
label
|
|
4023
|
+
}, typeParams);
|
|
4024
|
+
if (refs.length > 0) componentRefs.set(chainId, refs);
|
|
4025
|
+
}
|
|
2693
4026
|
if (usePlddtColoring) yield applyColorTheme(plugin, PLDDT_THEME_NAME);
|
|
2694
4027
|
(_plugin$canvas3d = plugin.canvas3d) === null || _plugin$canvas3d === void 0 || _plugin$canvas3d.requestCameraReset();
|
|
2695
4028
|
setAxes(plugin, showAxes);
|
|
4029
|
+
return {
|
|
4030
|
+
chains,
|
|
4031
|
+
componentRefs,
|
|
4032
|
+
residuesByChain
|
|
4033
|
+
};
|
|
2696
4034
|
} catch (error) {
|
|
2697
4035
|
console.error("Failed to load structure:", error);
|
|
4036
|
+
return NOTHING_LOADED;
|
|
2698
4037
|
}
|
|
2699
4038
|
});
|
|
2700
4039
|
return _loadStructure.apply(this, arguments);
|
|
2701
4040
|
}
|
|
2702
|
-
/**
|
|
2703
|
-
|
|
4041
|
+
/**
|
|
4042
|
+
* Shows or hides everything each chain is drawn with, cartoon and sticks
|
|
4043
|
+
* alike. Every component under the chain, so hiding it takes its ligands with
|
|
4044
|
+
* it rather than leaving a heme floating where its protein used to be.
|
|
4045
|
+
*
|
|
4046
|
+
* The whole subtree of each, not just the component cell: visibility is
|
|
4047
|
+
* per-cell, and it is the representation underneath that actually draws.
|
|
4048
|
+
*
|
|
4049
|
+
* Set outright rather than through the component manager's `toggleVisibility`,
|
|
4050
|
+
* which flips whatever it finds: the hidden set is derived from props on every
|
|
4051
|
+
* pass, so it has to be applied as a statement of what should be true and not
|
|
4052
|
+
* as a change to what already is.
|
|
4053
|
+
*/
|
|
4054
|
+
function applyChainVisibility(plugin, componentRefs, hidden) {
|
|
4055
|
+
for (const [chainId, refs] of componentRefs) for (const ref of refs) setSubtreeVisibility(plugin.state.data, ref, hidden.has(chainId));
|
|
4056
|
+
}
|
|
4057
|
+
/**
|
|
4058
|
+
* Recolors every loaded structure's representations with the named theme,
|
|
4059
|
+
* leaving the heteroatoms on `ELEMENT_THEME`.
|
|
4060
|
+
*
|
|
4061
|
+
* The per-representation form of `updateRepresentationsTheme`, so the two can
|
|
4062
|
+
* be told apart in one pass; handing it a filtered list instead would leave
|
|
4063
|
+
* the ligands on whichever theme happened to be current when they were built.
|
|
4064
|
+
*/
|
|
4065
|
+
function applyColorTheme(_x13, _x14) {
|
|
2704
4066
|
return _applyColorTheme.apply(this, arguments);
|
|
2705
4067
|
}
|
|
2706
4068
|
function _applyColorTheme() {
|
|
2707
4069
|
_applyColorTheme = _asyncToGenerator(function* (plugin, colorTheme) {
|
|
2708
4070
|
yield plugin.dataTransaction(_asyncToGenerator(function* () {
|
|
2709
|
-
for (const s of plugin.managers.structure.hierarchy.current.structures) yield plugin.managers.structure.component.updateRepresentationsTheme(s.components, { color: colorTheme });
|
|
4071
|
+
for (const s of plugin.managers.structure.hierarchy.current.structures) yield plugin.managers.structure.component.updateRepresentationsTheme(s.components, (_component, representation) => ({ color: isLigandRepresentation(representation) ? ELEMENT_THEME : colorTheme }));
|
|
2710
4072
|
}));
|
|
2711
4073
|
});
|
|
2712
4074
|
return _applyColorTheme.apply(this, arguments);
|
|
@@ -2720,11 +4082,35 @@ function _applyColorTheme() {
|
|
|
2720
4082
|
* axes, coloring, new PDB) are pushed in through the effects below and in the
|
|
2721
4083
|
* sibling hooks rather than by rebuilding.
|
|
2722
4084
|
*/
|
|
2723
|
-
function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt, highlightColor, mode, onResidueClick, onResidueHover, onSelectionClear, pdb, sequenceViewerBackgroundColor, showAxes, showSequenceViewer }) {
|
|
4085
|
+
function useMolstarPlugin({ backgroundColor, chainColors, containerRef, download, edgeColor, hasPlddt, hiddenChains, highlightColor, mode, molstarSpec, onChainHover, onChainSelect, onChainToggle, onResidueClick, onResidueHover, onSelectionChange, onSelectionClear, pdb, selectedChains, sequenceViewerBackgroundColor, showAxes, showSequenceViewer }) {
|
|
2724
4086
|
const pluginRef = useRef(null);
|
|
2725
4087
|
const residueValueThemeRef = useRef(null);
|
|
4088
|
+
const chainColorThemeRef = useRef(null);
|
|
2726
4089
|
const currentPdbRef = useRef(null);
|
|
2727
4090
|
const [isReady, setIsReady] = useState(false);
|
|
4091
|
+
const [chains, setChains] = useState([]);
|
|
4092
|
+
/**
|
|
4093
|
+
* Where each chain's components live in the state tree, which is what the
|
|
4094
|
+
* visibility effect points `setSubtreeVisibility` at. Rewritten by every
|
|
4095
|
+
* load, since the refs do not survive `plugin.clear()`.
|
|
4096
|
+
*/
|
|
4097
|
+
const componentRefsRef = useRef(/* @__PURE__ */ new Map());
|
|
4098
|
+
/**
|
|
4099
|
+
* Which residues sit on each chain, for the readout to average a score over
|
|
4100
|
+
* a whole-chain selection. A ref rather than state: nothing renders from it
|
|
4101
|
+
* directly, and it is rewritten in step with `chains`, which does.
|
|
4102
|
+
*/
|
|
4103
|
+
const residuesByChainRef = useRef(/* @__PURE__ */ new Map());
|
|
4104
|
+
/**
|
|
4105
|
+
* The visibility and coloring to apply as soon as a structure exists. Read
|
|
4106
|
+
* through refs because both arrive as fresh objects on every render, and a
|
|
4107
|
+
* load has to be able to consult them without the load effect depending on
|
|
4108
|
+
* them - a new Set each render would reload the structure on every pass.
|
|
4109
|
+
*/
|
|
4110
|
+
const hiddenChainsRef = useRef(hiddenChains);
|
|
4111
|
+
hiddenChainsRef.current = hiddenChains;
|
|
4112
|
+
const chainColorsRef = useRef(chainColors);
|
|
4113
|
+
chainColorsRef.current = chainColors;
|
|
2728
4114
|
/**
|
|
2729
4115
|
* Carries the theme-dependent props into the views Mol* renders in its own
|
|
2730
4116
|
* React root. They cannot read them from context, and rebuilding the plugin
|
|
@@ -2733,7 +4119,8 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2733
4119
|
const viewSettingsRef = useRef(null);
|
|
2734
4120
|
if (viewSettingsRef.current === null) viewSettingsRef.current = new BehaviorSubject({
|
|
2735
4121
|
mode,
|
|
2736
|
-
sequenceViewerBackgroundColor
|
|
4122
|
+
sequenceViewerBackgroundColor,
|
|
4123
|
+
showAxes
|
|
2737
4124
|
});
|
|
2738
4125
|
const viewSettings = viewSettingsRef.current;
|
|
2739
4126
|
/**
|
|
@@ -2744,10 +4131,27 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2744
4131
|
const setClipRatio = useCallback((ratio) => {
|
|
2745
4132
|
clipRatioRef.current = ratio;
|
|
2746
4133
|
}, []);
|
|
4134
|
+
/**
|
|
4135
|
+
* Takes up what a load produced: the component refs the chain-keyed props
|
|
4136
|
+
* address, the visibility they were already asking for, and the chain list
|
|
4137
|
+
* the consumer is told about.
|
|
4138
|
+
*
|
|
4139
|
+
* Chains are published only when they actually differ, so reloading the same
|
|
4140
|
+
* structure - a theme switch that happens to reload, a parent handing back an
|
|
4141
|
+
* equal PDB string - does not hand every consumer a new array to react to.
|
|
4142
|
+
*/
|
|
4143
|
+
const adoptLoadedStructure = useCallback((plugin, loaded) => {
|
|
4144
|
+
componentRefsRef.current = loaded.componentRefs;
|
|
4145
|
+
residuesByChainRef.current = loaded.residuesByChain;
|
|
4146
|
+
applyChainVisibility(plugin, loaded.componentRefs, hiddenChainsRef.current);
|
|
4147
|
+
setChains((prev) => chainsEqual(prev, loaded.chains) ? prev : loaded.chains);
|
|
4148
|
+
}, []);
|
|
2747
4149
|
const onResidueClickRef = useRef(onResidueClick);
|
|
2748
4150
|
onResidueClickRef.current = onResidueClick;
|
|
2749
4151
|
const onSelectionClearRef = useRef(onSelectionClear);
|
|
2750
4152
|
onSelectionClearRef.current = onSelectionClear;
|
|
4153
|
+
const onSelectionChangeRef = useRef(onSelectionChange);
|
|
4154
|
+
onSelectionChangeRef.current = onSelectionChange;
|
|
2751
4155
|
const onResidueHoverRef = useRef(onResidueHover);
|
|
2752
4156
|
onResidueHoverRef.current = onResidueHover;
|
|
2753
4157
|
/** Last residue reported to `onResidueHover`, to suppress repeats. */
|
|
@@ -2758,6 +4162,7 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2758
4162
|
hasPlddt,
|
|
2759
4163
|
highlightColor,
|
|
2760
4164
|
mode,
|
|
4165
|
+
molstarSpec,
|
|
2761
4166
|
pdb,
|
|
2762
4167
|
showAxes,
|
|
2763
4168
|
showSequenceViewer
|
|
@@ -2768,17 +4173,32 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2768
4173
|
hasPlddt,
|
|
2769
4174
|
highlightColor,
|
|
2770
4175
|
mode,
|
|
4176
|
+
molstarSpec,
|
|
2771
4177
|
pdb,
|
|
2772
4178
|
showAxes,
|
|
2773
4179
|
showSequenceViewer
|
|
2774
4180
|
};
|
|
4181
|
+
/**
|
|
4182
|
+
* The consumer's `canvas3d` overrides, keyed by content. Unlike the rest of
|
|
4183
|
+
* the spec these are re-applied when they change, and they commonly arrive
|
|
4184
|
+
* as an object written inline - so the effect below turns on what they say
|
|
4185
|
+
* rather than on the identity of the object saying it.
|
|
4186
|
+
*/
|
|
4187
|
+
const canvas3dOverrideKey = (() => {
|
|
4188
|
+
try {
|
|
4189
|
+
var _molstarSpec$canvas3d;
|
|
4190
|
+
return JSON.stringify((_molstarSpec$canvas3d = molstarSpec === null || molstarSpec === void 0 ? void 0 : molstarSpec.canvas3d) !== null && _molstarSpec$canvas3d !== void 0 ? _molstarSpec$canvas3d : null);
|
|
4191
|
+
} catch (_unused) {
|
|
4192
|
+
return String(Date.now());
|
|
4193
|
+
}
|
|
4194
|
+
})();
|
|
2775
4195
|
useEffect(() => {
|
|
2776
4196
|
const container = containerRef.current;
|
|
2777
4197
|
if (!container) return;
|
|
2778
4198
|
let cancelled = false;
|
|
2779
4199
|
let clipSubscription;
|
|
2780
4200
|
const init = function() {
|
|
2781
|
-
var
|
|
4201
|
+
var _ref2 = _asyncToGenerator(function* () {
|
|
2782
4202
|
yield nextFrame();
|
|
2783
4203
|
if (cancelled) return;
|
|
2784
4204
|
const rect = container.getBoundingClientRect();
|
|
@@ -2790,10 +4210,13 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2790
4210
|
try {
|
|
2791
4211
|
var _plugin$canvas3d2;
|
|
2792
4212
|
const residueValueTheme = createResidueValueTheme(initial.mode);
|
|
4213
|
+
const chainColorTheme = createChainColorTheme();
|
|
2793
4214
|
const plugin = yield createViewer({
|
|
2794
4215
|
backgroundColor: initial.backgroundColor,
|
|
4216
|
+
chainColorTheme,
|
|
2795
4217
|
edgeColor: initial.edgeColor,
|
|
2796
4218
|
highlightColor: initial.highlightColor,
|
|
4219
|
+
molstarSpec: initial.molstarSpec,
|
|
2797
4220
|
residueValueTheme,
|
|
2798
4221
|
root: container,
|
|
2799
4222
|
showAxes: initial.showAxes,
|
|
@@ -2806,11 +4229,28 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2806
4229
|
}
|
|
2807
4230
|
pluginRef.current = plugin;
|
|
2808
4231
|
residueValueThemeRef.current = residueValueTheme;
|
|
4232
|
+
chainColorThemeRef.current = chainColorTheme;
|
|
2809
4233
|
const latest = initialPropsRef.current;
|
|
2810
|
-
yield loadStructure(plugin, latest.pdb, latest.hasPlddt, latest.showAxes);
|
|
4234
|
+
const loaded = yield loadStructure(plugin, latest.pdb, latest.hasPlddt, latest.showAxes);
|
|
2811
4235
|
currentPdbRef.current = latest.pdb;
|
|
4236
|
+
adoptLoadedStructure(plugin, loaded);
|
|
4237
|
+
/**
|
|
4238
|
+
* Mol*'s click behavior is a BehaviorSubject, so subscribing replays
|
|
4239
|
+
* whatever it is currently holding - which, before anything has been
|
|
4240
|
+
* clicked, is an empty click. Acting on that would read as the user
|
|
4241
|
+
* clicking empty space and clear a selection the consumer had set
|
|
4242
|
+
* before the viewer was even interactive.
|
|
4243
|
+
*
|
|
4244
|
+
* Only the replay is skipped, not every empty click: clicking away
|
|
4245
|
+
* from the structure is how a selection is meant to be cleared.
|
|
4246
|
+
*/
|
|
4247
|
+
let clickReplayConsumed = false;
|
|
2812
4248
|
plugin.behaviors.interaction.click.subscribe((e) => {
|
|
2813
|
-
var _onResidueClickRef$cu;
|
|
4249
|
+
var _onResidueClickRef$cu, _onSelectionChangeRef;
|
|
4250
|
+
if (!clickReplayConsumed) {
|
|
4251
|
+
clickReplayConsumed = true;
|
|
4252
|
+
if (Representation.Loci.isEmpty(e.current)) return;
|
|
4253
|
+
}
|
|
2814
4254
|
if (Representation.Loci.isEmpty(e.current)) {
|
|
2815
4255
|
var _onSelectionClearRef$;
|
|
2816
4256
|
(_onSelectionClearRef$ = onSelectionClearRef.current) === null || _onSelectionClearRef$ === void 0 || _onSelectionClearRef$.call(onSelectionClearRef);
|
|
@@ -2821,6 +4261,7 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2821
4261
|
const residue = residueRefFromLoci(loci);
|
|
2822
4262
|
if (!residue) return;
|
|
2823
4263
|
(_onResidueClickRef$cu = onResidueClickRef.current) === null || _onResidueClickRef$cu === void 0 || _onResidueClickRef$cu.call(onResidueClickRef, residue);
|
|
4264
|
+
(_onSelectionChangeRef = onSelectionChangeRef.current) === null || _onSelectionChangeRef === void 0 || _onSelectionChangeRef.call(onSelectionChangeRef, selectionFromLoci(loci));
|
|
2824
4265
|
});
|
|
2825
4266
|
plugin.behaviors.interaction.hover.subscribe((e) => {
|
|
2826
4267
|
var _lastHoverRef$current, _onResidueHoverRef$cu;
|
|
@@ -2839,7 +4280,7 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2839
4280
|
}
|
|
2840
4281
|
});
|
|
2841
4282
|
return function init() {
|
|
2842
|
-
return
|
|
4283
|
+
return _ref2.apply(this, arguments);
|
|
2843
4284
|
};
|
|
2844
4285
|
}();
|
|
2845
4286
|
init();
|
|
@@ -2850,13 +4291,16 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2850
4291
|
(_pluginRef$current = pluginRef.current) === null || _pluginRef$current === void 0 || _pluginRef$current.dispose();
|
|
2851
4292
|
pluginRef.current = null;
|
|
2852
4293
|
residueValueThemeRef.current = null;
|
|
4294
|
+
chainColorThemeRef.current = null;
|
|
4295
|
+
componentRefsRef.current = /* @__PURE__ */ new Map();
|
|
4296
|
+
residuesByChainRef.current = /* @__PURE__ */ new Map();
|
|
2853
4297
|
currentPdbRef.current = null;
|
|
2854
4298
|
clipRatioRef.current = null;
|
|
2855
4299
|
setIsReady(false);
|
|
2856
4300
|
};
|
|
2857
4301
|
}, []);
|
|
2858
4302
|
useEffect(() => {
|
|
2859
|
-
var _pluginRef$current2;
|
|
4303
|
+
var _pluginRef$current2, _initialPropsRef$curr;
|
|
2860
4304
|
const canvas3d = (_pluginRef$current2 = pluginRef.current) === null || _pluginRef$current2 === void 0 ? void 0 : _pluginRef$current2.canvas3d;
|
|
2861
4305
|
if (!canvas3d || !isReady) return;
|
|
2862
4306
|
canvas3d.setProps({
|
|
@@ -2869,20 +4313,37 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2869
4313
|
highlightColor
|
|
2870
4314
|
}
|
|
2871
4315
|
});
|
|
4316
|
+
const override = (_initialPropsRef$curr = initialPropsRef.current.molstarSpec) === null || _initialPropsRef$curr === void 0 ? void 0 : _initialPropsRef$curr.canvas3d;
|
|
4317
|
+
if (override) canvas3d.setProps(override);
|
|
2872
4318
|
}, [
|
|
2873
4319
|
backgroundColor,
|
|
4320
|
+
canvas3dOverrideKey,
|
|
2874
4321
|
edgeColor,
|
|
2875
4322
|
highlightColor,
|
|
2876
4323
|
isReady
|
|
2877
4324
|
]);
|
|
2878
4325
|
useEffect(() => {
|
|
2879
4326
|
viewSettings.next({
|
|
4327
|
+
download,
|
|
4328
|
+
hiddenChains,
|
|
2880
4329
|
mode,
|
|
2881
|
-
|
|
4330
|
+
onChainHover,
|
|
4331
|
+
onChainSelect,
|
|
4332
|
+
onChainToggle,
|
|
4333
|
+
selectedChains,
|
|
4334
|
+
sequenceViewerBackgroundColor,
|
|
4335
|
+
showAxes
|
|
2882
4336
|
});
|
|
2883
4337
|
}, [
|
|
4338
|
+
download,
|
|
4339
|
+
hiddenChains,
|
|
2884
4340
|
mode,
|
|
4341
|
+
onChainHover,
|
|
4342
|
+
onChainSelect,
|
|
4343
|
+
onChainToggle,
|
|
4344
|
+
selectedChains,
|
|
2885
4345
|
sequenceViewerBackgroundColor,
|
|
4346
|
+
showAxes,
|
|
2886
4347
|
viewSettings
|
|
2887
4348
|
]);
|
|
2888
4349
|
useEffect(() => {
|
|
@@ -2896,120 +4357,312 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2896
4357
|
currentPdbRef.current = pdb;
|
|
2897
4358
|
clipRatioRef.current = null;
|
|
2898
4359
|
lastHoverRef.current = null;
|
|
2899
|
-
loadStructure(plugin, pdb, hasPlddt, showAxes)
|
|
4360
|
+
loadStructure(plugin, pdb, hasPlddt, showAxes).then((loaded) => {
|
|
4361
|
+
if (pluginRef.current !== plugin) return;
|
|
4362
|
+
adoptLoadedStructure(plugin, loaded);
|
|
4363
|
+
});
|
|
2900
4364
|
}, [
|
|
2901
4365
|
pdb,
|
|
2902
4366
|
hasPlddt,
|
|
2903
|
-
isReady
|
|
4367
|
+
isReady,
|
|
4368
|
+
adoptLoadedStructure
|
|
2904
4369
|
]);
|
|
4370
|
+
useEffect(() => {
|
|
4371
|
+
const plugin = pluginRef.current;
|
|
4372
|
+
if (!plugin || !isReady) return;
|
|
4373
|
+
applyChainVisibility(plugin, componentRefsRef.current, hiddenChains);
|
|
4374
|
+
}, [hiddenChains, isReady]);
|
|
2905
4375
|
return {
|
|
4376
|
+
chainColorThemeRef,
|
|
4377
|
+
chains,
|
|
2906
4378
|
isReady,
|
|
2907
4379
|
pluginRef,
|
|
4380
|
+
residuesByChainRef,
|
|
2908
4381
|
residueValueThemeRef,
|
|
2909
4382
|
setClipRatio
|
|
2910
4383
|
};
|
|
2911
4384
|
}
|
|
2912
4385
|
//#endregion
|
|
2913
|
-
//#region src/core/ProteinStructureViewer/utils/
|
|
4386
|
+
//#region src/core/ProteinStructureViewer/utils/focusRepresentation.ts
|
|
4387
|
+
/**
|
|
4388
|
+
* What Mol* draws around a focused selection, as ball-and-stick over the
|
|
4389
|
+
* cartoon: the selection itself, the residues near it, and the non-covalent
|
|
4390
|
+
* contacts between the two. All three stay on; what changes is how far "near"
|
|
4391
|
+
* reaches.
|
|
4392
|
+
*/
|
|
4393
|
+
const FOCUS_COMPONENTS = [
|
|
4394
|
+
"target",
|
|
4395
|
+
"surroundings",
|
|
4396
|
+
"interactions"
|
|
4397
|
+
];
|
|
4398
|
+
/** Mol*'s own default, in angstroms. */
|
|
4399
|
+
const NEIGHBOUR_RADIUS = 5;
|
|
4400
|
+
/**
|
|
4401
|
+
* Mol* builds the surroundings as `includeSurroundings(target, radius)` with
|
|
4402
|
+
* whole residues, so a radius of zero resolves to the residues of the target
|
|
4403
|
+
* and nothing else.
|
|
4404
|
+
*/
|
|
4405
|
+
const OWN_RESIDUES_ONLY = 0;
|
|
2914
4406
|
/**
|
|
2915
|
-
*
|
|
2916
|
-
* frame, or undefined when the structure has no such residue.
|
|
4407
|
+
* Chooses how far the focus shell reaches around a selection.
|
|
2917
4408
|
*
|
|
2918
|
-
*
|
|
2919
|
-
*
|
|
2920
|
-
*
|
|
4409
|
+
* A residue, or a short range, is a site: the 5A shell around it is the point
|
|
4410
|
+
* of looking at it, and Mol*'s default earns its keep. A whole chain is a
|
|
4411
|
+
* structural unit instead, and its neighbours are the chain bound to it - so
|
|
4412
|
+
* on a complex the shell reaches straight across the interface and draws the
|
|
4413
|
+
* partner's contact face in atoms, which reads as the partner being selected
|
|
4414
|
+
* too.
|
|
2921
4415
|
*
|
|
2922
|
-
*
|
|
2923
|
-
*
|
|
2924
|
-
*
|
|
4416
|
+
* Taking the radius to zero confines the shell to the selection rather than
|
|
4417
|
+
* turning it off: the surroundings and the interactions are still drawn, over
|
|
4418
|
+
* the selected chain's own residues, so a chain shows its own atoms and
|
|
4419
|
+
* contacts and no others'.
|
|
2925
4420
|
*/
|
|
2926
|
-
function
|
|
2927
|
-
|
|
2928
|
-
|
|
2929
|
-
|
|
2930
|
-
|
|
2931
|
-
const
|
|
2932
|
-
|
|
2933
|
-
|
|
2934
|
-
|
|
2935
|
-
|
|
2936
|
-
|
|
2937
|
-
|
|
2938
|
-
}
|
|
2939
|
-
if (indices.length > 0) return StructureElement.Loci(structure, [{
|
|
2940
|
-
indices: OrderedSet.ofSortedArray(indices),
|
|
2941
|
-
unit
|
|
2942
|
-
}]);
|
|
2943
|
-
}
|
|
2944
|
-
}
|
|
4421
|
+
function setFocusNeighbourhood(_x, _x2) {
|
|
4422
|
+
return _setFocusNeighbourhood.apply(this, arguments);
|
|
4423
|
+
}
|
|
4424
|
+
function _setFocusNeighbourhood() {
|
|
4425
|
+
_setFocusNeighbourhood = _asyncToGenerator(function* (plugin, includeNeighbours) {
|
|
4426
|
+
const expandRadius = includeNeighbours ? NEIGHBOUR_RADIUS : OWN_RESIDUES_ONLY;
|
|
4427
|
+
yield plugin.state.updateBehavior(StructureFocusRepresentation, (params) => {
|
|
4428
|
+
params.components = FOCUS_COMPONENTS;
|
|
4429
|
+
params.expandRadius = expandRadius;
|
|
4430
|
+
});
|
|
4431
|
+
});
|
|
4432
|
+
return _setFocusNeighbourhood.apply(this, arguments);
|
|
2945
4433
|
}
|
|
2946
4434
|
//#endregion
|
|
2947
|
-
//#region src/core/ProteinStructureViewer/hooks/
|
|
4435
|
+
//#region src/core/ProteinStructureViewer/hooks/useSelectionFocus.ts
|
|
4436
|
+
/**
|
|
4437
|
+
* Points the camera at a loci and marks it.
|
|
4438
|
+
*
|
|
4439
|
+
* A click has already focused what the consumer echoes back by the time it
|
|
4440
|
+
* arrives, so the focus is only set when it is not already what is marked;
|
|
4441
|
+
* setting it again would restate the selection and repaint the sequence panel
|
|
4442
|
+
* for nothing.
|
|
4443
|
+
*/
|
|
4444
|
+
function focusLoci(plugin, loci, setClipRatio) {
|
|
4445
|
+
const focused = plugin.managers.structure.focus.behaviors.current.value;
|
|
4446
|
+
if (!focused || !StructureElement.Loci.areEqual(focused.loci, loci)) plugin.managers.structure.focus.setFromLoci(loci);
|
|
4447
|
+
setClipRatio(focusResidue(plugin, loci));
|
|
4448
|
+
}
|
|
4449
|
+
/**
|
|
4450
|
+
* Drops the focus, and the depth clipping anchored to it.
|
|
4451
|
+
*
|
|
4452
|
+
* `resetCamera` separates the two ways this happens. The consumer clearing the
|
|
4453
|
+
* selection means there is nothing to look at, so the view goes back to the
|
|
4454
|
+
* default. A selection that merely resolved to nothing visible - the chain it
|
|
4455
|
+
* covers having been hidden - still stands, so throwing the camera back would
|
|
4456
|
+
* be answering a question nobody asked.
|
|
4457
|
+
*/
|
|
4458
|
+
function clearFocus(plugin, setClipRatio, resetCamera) {
|
|
4459
|
+
var _plugin$canvas3d;
|
|
4460
|
+
setClipRatio(null);
|
|
4461
|
+
plugin.managers.structure.focus.clear();
|
|
4462
|
+
if (resetCamera) (_plugin$canvas3d = plugin.canvas3d) === null || _plugin$canvas3d === void 0 || _plugin$canvas3d.requestCameraReset();
|
|
4463
|
+
}
|
|
4464
|
+
/**
|
|
4465
|
+
* Focuses a loci, resizing the focus shell first when this selection wants a
|
|
4466
|
+
* different reach than the last one did.
|
|
4467
|
+
*
|
|
4468
|
+
* The resize is asynchronous and the focus has to follow it - the shell is
|
|
4469
|
+
* sized before focusing so it is not drawn at the old reach and rebuilt - so
|
|
4470
|
+
* this hands back a teardown that abandons the focus if the effect is torn
|
|
4471
|
+
* down while the resize is still in flight.
|
|
4472
|
+
*
|
|
4473
|
+
* `currentShell` is the reach already configured, carried in a ref so that two
|
|
4474
|
+
* selections of the same kind do not each restate it.
|
|
4475
|
+
*/
|
|
4476
|
+
function focusWithShell(plugin, loci, includeNeighbours, currentShell, pluginRef, setClipRatio) {
|
|
4477
|
+
if (currentShell.current === includeNeighbours) {
|
|
4478
|
+
focusLoci(plugin, loci, setClipRatio);
|
|
4479
|
+
return;
|
|
4480
|
+
}
|
|
4481
|
+
let cancelled = false;
|
|
4482
|
+
currentShell.current = includeNeighbours;
|
|
4483
|
+
setFocusNeighbourhood(plugin, includeNeighbours).then(() => {
|
|
4484
|
+
if (cancelled || pluginRef.current !== plugin) return;
|
|
4485
|
+
focusLoci(plugin, loci, setClipRatio);
|
|
4486
|
+
});
|
|
4487
|
+
return () => {
|
|
4488
|
+
cancelled = true;
|
|
4489
|
+
};
|
|
4490
|
+
}
|
|
2948
4491
|
/**
|
|
2949
|
-
* Makes `
|
|
4492
|
+
* Makes `selection` the one thing that decides where the camera sits.
|
|
2950
4493
|
*
|
|
2951
|
-
* Setting the prop
|
|
2952
|
-
* focus and zooms back out. The
|
|
2953
|
-
*
|
|
2954
|
-
*
|
|
4494
|
+
* Setting the prop frames whatever it covers and marks it; clearing it drops
|
|
4495
|
+
* the focus and zooms back out. The camera frames the selection's bounding
|
|
4496
|
+
* sphere, so a range or a whole chain is fitted rather than approached as a
|
|
4497
|
+
* point - one residue is just the smallest case of that.
|
|
2955
4498
|
*
|
|
2956
|
-
*
|
|
2957
|
-
*
|
|
2958
|
-
*
|
|
4499
|
+
* The click subscription only reports the selection it was given, so a click
|
|
4500
|
+
* moves the camera only once the consumer accepts it and echoes it back -
|
|
4501
|
+
* which is what the prop being controlled is supposed to mean. Clicking still
|
|
4502
|
+
* marks immediately, through Mol*'s own focus behavior, so the structure
|
|
4503
|
+
* responds to a click whether or not the consumer wires the prop up.
|
|
2959
4504
|
*/
|
|
2960
|
-
function
|
|
4505
|
+
function useSelectionFocus({ hiddenChains, isReady, pluginRef, selection, setClipRatio }) {
|
|
2961
4506
|
/**
|
|
2962
|
-
*
|
|
2963
|
-
*
|
|
2964
|
-
*
|
|
2965
|
-
*
|
|
2966
|
-
*
|
|
4507
|
+
* What this hook last pointed the camera at, as a key rather than the object
|
|
4508
|
+
* itself: a consumer echoing a selection back builds a new object each time,
|
|
4509
|
+
* and comparing identity would refocus on every render.
|
|
4510
|
+
*
|
|
4511
|
+
* Tracked here rather than compared against the previous prop so that a
|
|
4512
|
+
* selection made before the plugin was ready is still applied once it is,
|
|
4513
|
+
* and so that a plugin rebuilt underneath us - which comes up focused on
|
|
4514
|
+
* nothing - is not assumed to still be holding the old one.
|
|
2967
4515
|
*/
|
|
2968
4516
|
const focusedRef = useRef(null);
|
|
4517
|
+
/**
|
|
4518
|
+
* Whether the focus shell currently reaches beyond the selection, so the
|
|
4519
|
+
* behavior is only updated when the answer actually changes rather than on
|
|
4520
|
+
* every selection.
|
|
4521
|
+
*/
|
|
4522
|
+
const neighbourhoodRef = useRef(null);
|
|
4523
|
+
/**
|
|
4524
|
+
* What the camera should be pointed at, as a string. Hiding a chain changes
|
|
4525
|
+
* what there is to focus, so it belongs in here alongside the selection
|
|
4526
|
+
* itself - and comparing strings rather than objects is what keeps a consumer
|
|
4527
|
+
* echoing an equal selection back from refocusing on every render.
|
|
4528
|
+
*/
|
|
4529
|
+
const focusKey = selection ? `${selectionKey(selection)}#${[...hiddenChains].sort().join(",")}` : null;
|
|
2969
4530
|
useEffect(() => {
|
|
4531
|
+
var _chosen$chains;
|
|
2970
4532
|
const plugin = pluginRef.current;
|
|
2971
4533
|
if (!plugin || !isReady) {
|
|
2972
4534
|
focusedRef.current = null;
|
|
4535
|
+
neighbourhoodRef.current = null;
|
|
2973
4536
|
return;
|
|
2974
4537
|
}
|
|
2975
|
-
|
|
2976
|
-
|
|
2977
|
-
|
|
2978
|
-
|
|
2979
|
-
var _plugin$canvas3d;
|
|
2980
|
-
setClipRatio(null);
|
|
2981
|
-
plugin.managers.structure.focus.clear();
|
|
2982
|
-
(_plugin$canvas3d = plugin.canvas3d) === null || _plugin$canvas3d === void 0 || _plugin$canvas3d.requestCameraReset();
|
|
4538
|
+
if (focusKey === focusedRef.current) return;
|
|
4539
|
+
focusedRef.current = focusKey;
|
|
4540
|
+
if (focusKey === null) {
|
|
4541
|
+
clearFocus(plugin, setClipRatio, true);
|
|
2983
4542
|
return;
|
|
2984
4543
|
}
|
|
2985
|
-
const
|
|
2986
|
-
|
|
2987
|
-
|
|
2988
|
-
|
|
2989
|
-
|
|
4544
|
+
const chosen = selection;
|
|
4545
|
+
const loci = lociForSelection(plugin, chosen, hiddenChains);
|
|
4546
|
+
if (!loci) {
|
|
4547
|
+
clearFocus(plugin, setClipRatio, false);
|
|
4548
|
+
return;
|
|
4549
|
+
}
|
|
4550
|
+
return focusWithShell(plugin, loci, !((_chosen$chains = chosen.chains) === null || _chosen$chains === void 0 ? void 0 : _chosen$chains.length), neighbourhoodRef, pluginRef, setClipRatio);
|
|
2990
4551
|
}, [
|
|
2991
|
-
|
|
4552
|
+
focusKey,
|
|
2992
4553
|
isReady,
|
|
2993
4554
|
setClipRatio
|
|
2994
4555
|
]);
|
|
2995
4556
|
}
|
|
2996
4557
|
//#endregion
|
|
2997
|
-
//#region src/core/ProteinStructureViewer/hooks/
|
|
4558
|
+
//#region src/core/ProteinStructureViewer/hooks/useSelectionReadout.ts
|
|
4559
|
+
/**
|
|
4560
|
+
* Tracks the residue under the pointer, deduplicated, and passes the event on
|
|
4561
|
+
* to the consumer.
|
|
4562
|
+
*
|
|
4563
|
+
* Mol* emits hover events continuously, so a residue the pointer is resting on
|
|
4564
|
+
* would otherwise cost a state update per event. The index alone does not
|
|
4565
|
+
* identify one: loading a new structure into the same plugin renumbers from
|
|
4566
|
+
* zero, so the residue now at an index is not the one that was there before.
|
|
4567
|
+
* Comparing the label as well is enough, because the readout this drives is
|
|
4568
|
+
* built from the label and the index and from nothing else.
|
|
4569
|
+
*/
|
|
4570
|
+
function useResidueHoverState(onResidueHover) {
|
|
4571
|
+
const [hoveredResidue, setHoveredResidue] = useState(null);
|
|
4572
|
+
return {
|
|
4573
|
+
handleResidueHover: useCallback((residue) => {
|
|
4574
|
+
setHoveredResidue((prev) => {
|
|
4575
|
+
if (residue === null) return prev === null ? prev : null;
|
|
4576
|
+
const label = residueLabel(residue);
|
|
4577
|
+
return prev !== null && prev.index === residue.index && prev.label === label ? prev : {
|
|
4578
|
+
index: residue.index,
|
|
4579
|
+
label
|
|
4580
|
+
};
|
|
4581
|
+
});
|
|
4582
|
+
onResidueHover === null || onResidueHover === void 0 || onResidueHover(residue);
|
|
4583
|
+
}, [onResidueHover]),
|
|
4584
|
+
hoveredResidue
|
|
4585
|
+
};
|
|
4586
|
+
}
|
|
4587
|
+
/**
|
|
4588
|
+
* Derives the legend's readouts from what is hovered and what is selected.
|
|
4589
|
+
*
|
|
4590
|
+
* The viewer already knows everything they need - the label, the pLDDT, the
|
|
4591
|
+
* overlay value - so they are worked out here rather than asked of the
|
|
4592
|
+
* consumer. A readout covering several residues reports the mean of each,
|
|
4593
|
+
* which is the only reading that survives a range or a whole chain.
|
|
4594
|
+
*/
|
|
4595
|
+
function useSelectionReadout({ hoveredResidue, isReady, plddt, pluginRef, residueOverlay, residuesByChainRef, selection }) {
|
|
4596
|
+
const [resolved, setResolved] = useState(null);
|
|
4597
|
+
/**
|
|
4598
|
+
* What the selection covers has to be read off the structure, since a
|
|
4599
|
+
* selection can be made without a click ever naming anything: a lone residue
|
|
4600
|
+
* is named the way the click path names it, so the two readouts cannot
|
|
4601
|
+
* disagree, and a chain is expanded to the residues it actually holds rather
|
|
4602
|
+
* than to the span between its ends.
|
|
4603
|
+
*/
|
|
4604
|
+
useEffect(() => {
|
|
4605
|
+
var _residuesByChainRef$c;
|
|
4606
|
+
const plugin = pluginRef.current;
|
|
4607
|
+
if (!plugin || !isReady || isEmptySelection(selection)) {
|
|
4608
|
+
setResolved(null);
|
|
4609
|
+
return;
|
|
4610
|
+
}
|
|
4611
|
+
const chosen = selection;
|
|
4612
|
+
const residues = selectionResidues(chosen, (_residuesByChainRef$c = residuesByChainRef.current) !== null && _residuesByChainRef$c !== void 0 ? _residuesByChainRef$c : /* @__PURE__ */ new Map());
|
|
4613
|
+
if (residues.length === 0) {
|
|
4614
|
+
setResolved(null);
|
|
4615
|
+
return;
|
|
4616
|
+
}
|
|
4617
|
+
if (residues.length > 1) {
|
|
4618
|
+
setResolved({
|
|
4619
|
+
label: selectionLabel(chosen, residues.length),
|
|
4620
|
+
residues
|
|
4621
|
+
});
|
|
4622
|
+
return;
|
|
4623
|
+
}
|
|
4624
|
+
const loci = lociForSelection(plugin, chosen);
|
|
4625
|
+
const residue = loci && residueRefFromLoci(loci);
|
|
4626
|
+
setResolved(residue ? {
|
|
4627
|
+
label: residueLabel(residue),
|
|
4628
|
+
residues
|
|
4629
|
+
} : null);
|
|
4630
|
+
}, [isReady, selection && selectionKey(selection)]);
|
|
4631
|
+
const buildReadout = useCallback((label, residues) => ({
|
|
4632
|
+
label,
|
|
4633
|
+
plddt: meanOverResidues(residues, (i) => plddt === null || plddt === void 0 ? void 0 : plddt[i]),
|
|
4634
|
+
value: meanOverResidues(residues, (i) => residueOverlay === null || residueOverlay === void 0 ? void 0 : residueOverlay.values.get(i)),
|
|
4635
|
+
residueCount: residues.length
|
|
4636
|
+
}), [plddt, residueOverlay]);
|
|
4637
|
+
return {
|
|
4638
|
+
hoveredReadout: useMemo(() => hoveredResidue === null ? null : buildReadout(hoveredResidue.label, [hoveredResidue.index]), [hoveredResidue, buildReadout]),
|
|
4639
|
+
selectedReadout: useMemo(() => resolved === null ? null : buildReadout(resolved.label, resolved.residues), [resolved, buildReadout])
|
|
4640
|
+
};
|
|
4641
|
+
}
|
|
4642
|
+
//#endregion
|
|
4643
|
+
//#region src/core/ProteinStructureViewer/hooks/useStructureColoring.ts
|
|
2998
4644
|
/**
|
|
2999
|
-
*
|
|
3000
|
-
*
|
|
4645
|
+
* Decides what is coloring the structure and keeps that theme's data current.
|
|
4646
|
+
*
|
|
4647
|
+
* Three themes compete for the same representations, in a fixed order: a
|
|
4648
|
+
* residue value overlay, then pLDDT scores, then per-chain colors. Only one
|
|
4649
|
+
* can be applied, so the precedence lives here rather than being spread across
|
|
4650
|
+
* the hooks that own each theme's data - and the legend resolves what to
|
|
4651
|
+
* describe the same way, so the two cannot disagree about what is on screen.
|
|
3001
4652
|
*
|
|
3002
4653
|
* Recoloring happens in place: the camera is left where it is, so selecting or
|
|
3003
4654
|
* switching an overlay does not zoom back out to the default view.
|
|
3004
4655
|
*/
|
|
3005
|
-
function
|
|
4656
|
+
function useStructureColoring({ chainColorThemeRef, chainColors, hasPlddt, isReady, mode, overlay, pluginRef, residueValueThemeRef }) {
|
|
3006
4657
|
useEffect(() => {
|
|
3007
4658
|
const plugin = pluginRef.current;
|
|
3008
|
-
const
|
|
3009
|
-
|
|
4659
|
+
const residueTheme = residueValueThemeRef.current;
|
|
4660
|
+
const chainTheme = chainColorThemeRef.current;
|
|
4661
|
+
if (!plugin || !residueTheme || !chainTheme || !isReady) return;
|
|
4662
|
+
chainTheme.setState(chainColors);
|
|
3010
4663
|
if (overlay) {
|
|
3011
4664
|
var _overlay$colorScale, _overlay$min;
|
|
3012
|
-
|
|
4665
|
+
residueTheme.setState({
|
|
3013
4666
|
colorScale: (_overlay$colorScale = overlay.colorScale) !== null && _overlay$colorScale !== void 0 ? _overlay$colorScale : PLASMA_COLOR_SCALE,
|
|
3014
4667
|
max: overlay.max,
|
|
3015
4668
|
min: (_overlay$min = overlay.min) !== null && _overlay$min !== void 0 ? _overlay$min : 0,
|
|
@@ -3017,33 +4670,51 @@ function useResidueOverlay({ hasPlddt, isReady, mode, overlay, pluginRef, residu
|
|
|
3017
4670
|
values: overlay.values
|
|
3018
4671
|
});
|
|
3019
4672
|
applyColorTheme(plugin, RESIDUE_VALUE_THEME_NAME);
|
|
3020
|
-
|
|
3021
|
-
theme.setState({
|
|
3022
|
-
mode,
|
|
3023
|
-
values: /* @__PURE__ */ new Map()
|
|
3024
|
-
});
|
|
3025
|
-
applyColorTheme(plugin, hasPlddt ? PLDDT_THEME_NAME : FALLBACK_THEME_NAME);
|
|
4673
|
+
return;
|
|
3026
4674
|
}
|
|
4675
|
+
residueTheme.setState({
|
|
4676
|
+
mode,
|
|
4677
|
+
values: /* @__PURE__ */ new Map()
|
|
4678
|
+
});
|
|
4679
|
+
applyColorTheme(plugin, hasPlddt ? PLDDT_THEME_NAME : FALLBACK_THEME_NAME);
|
|
3027
4680
|
}, [
|
|
3028
4681
|
overlay,
|
|
3029
4682
|
hasPlddt,
|
|
3030
4683
|
isReady,
|
|
3031
|
-
mode
|
|
4684
|
+
mode,
|
|
4685
|
+
chainColors
|
|
3032
4686
|
]);
|
|
3033
4687
|
}
|
|
3034
4688
|
//#endregion
|
|
4689
|
+
//#region src/core/ProteinStructureViewer/ProteinStructureViewer.types.ts
|
|
4690
|
+
/** Pixel dimensions each resolution produces, for documentation and labels. */
|
|
4691
|
+
const DOWNLOAD_RESOLUTIONS = {
|
|
4692
|
+
high: "3840x2160",
|
|
4693
|
+
low: "1280x720",
|
|
4694
|
+
maximum: "7680x4320",
|
|
4695
|
+
medium: "1920x1080"
|
|
4696
|
+
};
|
|
4697
|
+
//#endregion
|
|
3035
4698
|
//#region src/core/ProteinStructureViewer/index.tsx
|
|
3036
4699
|
const _excluded$1 = [
|
|
3037
4700
|
"backgroundColor",
|
|
4701
|
+
"chainColors",
|
|
4702
|
+
"disableChainHighlightOnHover",
|
|
4703
|
+
"download",
|
|
4704
|
+
"hiddenChains",
|
|
4705
|
+
"onChainVisibilityChange",
|
|
4706
|
+
"onChainsChange",
|
|
4707
|
+
"molstarSpec",
|
|
3038
4708
|
"onResidueClick",
|
|
3039
4709
|
"onResidueHover",
|
|
3040
|
-
"
|
|
4710
|
+
"onSelectionChange",
|
|
3041
4711
|
"pdb",
|
|
3042
4712
|
"plddt",
|
|
3043
4713
|
"residueOverlay",
|
|
3044
|
-
"
|
|
4714
|
+
"selection",
|
|
3045
4715
|
"sequenceViewerBackgroundColor",
|
|
3046
4716
|
"showAxes",
|
|
4717
|
+
"showChainLegend",
|
|
3047
4718
|
"showLegend",
|
|
3048
4719
|
"showSequenceViewer",
|
|
3049
4720
|
"stats"
|
|
@@ -3104,64 +4775,121 @@ function resolveScaleProps(overlay, hasPlddt) {
|
|
|
3104
4775
|
};
|
|
3105
4776
|
}
|
|
3106
4777
|
var ProteinStructureViewer_default = memo(forwardRef((props, ref) => {
|
|
3107
|
-
|
|
4778
|
+
var _selection$chains;
|
|
4779
|
+
const { backgroundColor, chainColors: chainColorOverrides, disableChainHighlightOnHover = false, download, hiddenChains: hiddenChainsProp, onChainVisibilityChange, onChainsChange, molstarSpec, onResidueClick, onResidueHover, onSelectionChange, pdb, plddt, residueOverlay, selection = null, sequenceViewerBackgroundColor, showAxes = true, showChainLegend = true, showLegend = true, showSequenceViewer = true, stats } = props, rest = _objectWithoutProperties(props, _excluded$1);
|
|
3108
4780
|
const theme = useTheme();
|
|
3109
4781
|
const mode = getMode({ theme });
|
|
3110
4782
|
const semanticColors = getSemanticColors({ theme });
|
|
3111
4783
|
const pluginMountRef = useRef(null);
|
|
3112
|
-
const [hoveredResidue, setHoveredResidue] = useState(null);
|
|
3113
|
-
/**
|
|
3114
|
-
* Label for the selected residue, read back off the structure rather than
|
|
3115
|
-
* remembered from the click that selected it, so the readout follows the
|
|
3116
|
-
* prop however the selection was made.
|
|
3117
|
-
*/
|
|
3118
|
-
const [selectedLabel, setSelectedLabel] = useState(null);
|
|
3119
4784
|
const hasPlddt = Boolean(plddt && plddt.length > 0);
|
|
3120
4785
|
const processedPdb = useMemo(() => hasPlddt ? injectPlddtIntoPdb(pdb, plddt) : pdb, [
|
|
3121
4786
|
pdb,
|
|
3122
4787
|
plddt,
|
|
3123
4788
|
hasPlddt
|
|
3124
4789
|
]);
|
|
3125
|
-
const
|
|
3126
|
-
|
|
3127
|
-
|
|
3128
|
-
|
|
3129
|
-
|
|
3130
|
-
|
|
3131
|
-
|
|
3132
|
-
|
|
3133
|
-
|
|
4790
|
+
const bgColor = useMemo(() => {
|
|
4791
|
+
var _semanticColors$base;
|
|
4792
|
+
return themeColor(backgroundColor !== null && backgroundColor !== void 0 ? backgroundColor : semanticColors === null || semanticColors === void 0 || (_semanticColors$base = semanticColors.base) === null || _semanticColors$base === void 0 ? void 0 : _semanticColors$base.backgroundPrimary, FALLBACK_BACKGROUND_COLOR[mode]);
|
|
4793
|
+
}, [
|
|
4794
|
+
backgroundColor,
|
|
4795
|
+
mode,
|
|
4796
|
+
semanticColors
|
|
4797
|
+
]);
|
|
4798
|
+
const edgeColor = useMemo(() => {
|
|
4799
|
+
var _semanticColors$base2;
|
|
4800
|
+
return themeColor(semanticColors === null || semanticColors === void 0 || (_semanticColors$base2 = semanticColors.base) === null || _semanticColors$base2 === void 0 ? void 0 : _semanticColors$base2.borderPrimary, FALLBACK_EDGE_COLOR);
|
|
4801
|
+
}, [semanticColors]);
|
|
4802
|
+
const highlightColor = useMemo(() => {
|
|
4803
|
+
var _semanticColors$base3;
|
|
4804
|
+
return themeColor(semanticColors === null || semanticColors === void 0 || (_semanticColors$base3 = semanticColors.base) === null || _semanticColors$base3 === void 0 ? void 0 : _semanticColors$base3.fillSelected, FALLBACK_HIGHLIGHT_COLOR);
|
|
4805
|
+
}, [semanticColors]);
|
|
4806
|
+
const { handleResidueHover, hoveredResidue } = useResidueHoverState(onResidueHover);
|
|
4807
|
+
const handleSelectionClear = useCallback(() => {
|
|
4808
|
+
onSelectionChange === null || onSelectionChange === void 0 || onSelectionChange(null);
|
|
4809
|
+
}, [onSelectionChange]);
|
|
4810
|
+
/**
|
|
4811
|
+
* Chains the selection covers whole, which is what makes a chain caption a
|
|
4812
|
+
* toggle rather than a one-way switch. Keyed on its contents because the
|
|
4813
|
+
* set is pushed into the views Mol* renders, where a fresh object every
|
|
4814
|
+
* render would be a fresh push every render.
|
|
4815
|
+
*/
|
|
4816
|
+
const selectedChainsKey = [...(_selection$chains = selection === null || selection === void 0 ? void 0 : selection.chains) !== null && _selection$chains !== void 0 ? _selection$chains : []].sort().join("\0");
|
|
4817
|
+
const selectedChains = useMemo(() => new Set(selectedChainsKey === "" ? [] : selectedChainsKey.split("\0")), [selectedChainsKey]);
|
|
4818
|
+
/**
|
|
4819
|
+
* Clicking a chain selects it; clicking the selected chain again clears it.
|
|
4820
|
+
*
|
|
4821
|
+
* A whole chain is reported as the chain it is, not as the hundreds of
|
|
4822
|
+
* residue indices it stands for, so echoing it back costs nothing. Only a
|
|
4823
|
+
* selection that is exactly this one chain toggles off - with a residue or
|
|
4824
|
+
* another chain also selected, the click is narrowing to this chain rather
|
|
4825
|
+
* than undoing itself.
|
|
4826
|
+
*/
|
|
4827
|
+
const handleChainSelect = useCallback((chainId) => {
|
|
4828
|
+
var _selection$chains2, _selection$residues;
|
|
4829
|
+
const isOnlyThisChain = (selection === null || selection === void 0 || (_selection$chains2 = selection.chains) === null || _selection$chains2 === void 0 ? void 0 : _selection$chains2.length) === 1 && selection.chains[0] === chainId && !((_selection$residues = selection.residues) === null || _selection$residues === void 0 ? void 0 : _selection$residues.length);
|
|
4830
|
+
onSelectionChange === null || onSelectionChange === void 0 || onSelectionChange(isOnlyThisChain ? null : { chains: [chainId] });
|
|
4831
|
+
}, [onSelectionChange, selection]);
|
|
4832
|
+
/**
|
|
4833
|
+
* Lights a chain up while its name is pointed at, in the legend or in the
|
|
4834
|
+
* sequence panel's captions.
|
|
4835
|
+
*
|
|
4836
|
+
* Reached through a ref because the two ends need each other: lighting a
|
|
4837
|
+
* chain up takes the plugin, which the hook below creates, and that hook
|
|
4838
|
+
* has to be handed the callback to give the captions it renders. This one
|
|
4839
|
+
* is stable and forwards to whatever the highlight hook installs once
|
|
4840
|
+
* there is a plugin for it to talk to.
|
|
4841
|
+
*/
|
|
4842
|
+
const highlightChainRef = useRef(() => void 0);
|
|
4843
|
+
const highlightChain = useCallback((chainId) => {
|
|
4844
|
+
highlightChainRef.current(chainId);
|
|
4845
|
+
}, []);
|
|
4846
|
+
const [chains, setChains] = useState([]);
|
|
4847
|
+
const { colors: chainColors, hidden: hiddenChains, toggleChain } = useChains({
|
|
4848
|
+
chainColors: chainColorOverrides,
|
|
4849
|
+
chains,
|
|
4850
|
+
hiddenChains: hiddenChainsProp,
|
|
4851
|
+
onChainVisibilityChange
|
|
4852
|
+
});
|
|
4853
|
+
const { chainColorThemeRef, chains: loadedChains, isReady, pluginRef, residuesByChainRef, residueValueThemeRef, setClipRatio } = useMolstarPlugin({
|
|
4854
|
+
backgroundColor: bgColor,
|
|
4855
|
+
chainColors,
|
|
3134
4856
|
containerRef: pluginMountRef,
|
|
3135
|
-
|
|
3136
|
-
|
|
3137
|
-
return themeColor(semanticColors === null || semanticColors === void 0 || (_semanticColors$base2 = semanticColors.base) === null || _semanticColors$base2 === void 0 ? void 0 : _semanticColors$base2.borderPrimary, FALLBACK_EDGE_COLOR);
|
|
3138
|
-
}, [semanticColors]),
|
|
4857
|
+
download,
|
|
4858
|
+
edgeColor,
|
|
3139
4859
|
hasPlddt,
|
|
3140
|
-
|
|
3141
|
-
|
|
3142
|
-
return themeColor(semanticColors === null || semanticColors === void 0 || (_semanticColors$base3 = semanticColors.base) === null || _semanticColors$base3 === void 0 ? void 0 : _semanticColors$base3.fillSelected, FALLBACK_HIGHLIGHT_COLOR);
|
|
3143
|
-
}, [semanticColors]),
|
|
4860
|
+
hiddenChains,
|
|
4861
|
+
highlightColor,
|
|
3144
4862
|
mode,
|
|
4863
|
+
molstarSpec,
|
|
4864
|
+
onChainHover: highlightChain,
|
|
4865
|
+
onChainSelect: handleChainSelect,
|
|
4866
|
+
onChainToggle: toggleChain,
|
|
3145
4867
|
onResidueClick,
|
|
3146
|
-
onResidueHover:
|
|
3147
|
-
|
|
3148
|
-
|
|
3149
|
-
const label = residueLabel(residue);
|
|
3150
|
-
if (prev !== null && prev.index === residue.index && prev.label === label) return prev;
|
|
3151
|
-
return {
|
|
3152
|
-
index: residue.index,
|
|
3153
|
-
label
|
|
3154
|
-
};
|
|
3155
|
-
});
|
|
3156
|
-
onResidueHover === null || onResidueHover === void 0 || onResidueHover(residue);
|
|
3157
|
-
}, [onResidueHover]),
|
|
3158
|
-
onSelectionClear,
|
|
4868
|
+
onResidueHover: handleResidueHover,
|
|
4869
|
+
onSelectionChange,
|
|
4870
|
+
onSelectionClear: handleSelectionClear,
|
|
3159
4871
|
pdb: processedPdb,
|
|
4872
|
+
selectedChains,
|
|
3160
4873
|
sequenceViewerBackgroundColor,
|
|
3161
4874
|
showAxes,
|
|
3162
4875
|
showSequenceViewer
|
|
3163
4876
|
});
|
|
3164
|
-
|
|
4877
|
+
highlightChainRef.current = useChainHighlight({
|
|
4878
|
+
disabled: disableChainHighlightOnHover,
|
|
4879
|
+
pluginRef
|
|
4880
|
+
});
|
|
4881
|
+
useEffect(() => {
|
|
4882
|
+
setChains(loadedChains);
|
|
4883
|
+
}, [loadedChains]);
|
|
4884
|
+
const onChainsChangeRef = useRef(onChainsChange);
|
|
4885
|
+
onChainsChangeRef.current = onChainsChange;
|
|
4886
|
+
useEffect(() => {
|
|
4887
|
+
var _onChainsChangeRef$cu;
|
|
4888
|
+
(_onChainsChangeRef$cu = onChainsChangeRef.current) === null || _onChainsChangeRef$cu === void 0 || _onChainsChangeRef$cu.call(onChainsChangeRef, loadedChains);
|
|
4889
|
+
}, [loadedChains]);
|
|
4890
|
+
useStructureColoring({
|
|
4891
|
+
chainColorThemeRef,
|
|
4892
|
+
chainColors,
|
|
3165
4893
|
hasPlddt,
|
|
3166
4894
|
isReady,
|
|
3167
4895
|
mode,
|
|
@@ -3169,46 +4897,49 @@ var ProteinStructureViewer_default = memo(forwardRef((props, ref) => {
|
|
|
3169
4897
|
pluginRef,
|
|
3170
4898
|
residueValueThemeRef
|
|
3171
4899
|
});
|
|
3172
|
-
|
|
4900
|
+
useSelectionFocus({
|
|
4901
|
+
hiddenChains,
|
|
3173
4902
|
isReady,
|
|
3174
4903
|
pluginRef,
|
|
3175
|
-
|
|
4904
|
+
selection,
|
|
3176
4905
|
setClipRatio
|
|
3177
4906
|
});
|
|
3178
|
-
|
|
3179
|
-
|
|
3180
|
-
if (!plugin || !isReady || selectedResidue === null) {
|
|
3181
|
-
setSelectedLabel(null);
|
|
3182
|
-
return;
|
|
3183
|
-
}
|
|
3184
|
-
const loci = lociForResidueIndex(plugin, selectedResidue);
|
|
3185
|
-
const residue = loci && residueRefFromLoci(loci);
|
|
3186
|
-
setSelectedLabel(residue ? residueLabel(residue) : null);
|
|
3187
|
-
}, [
|
|
4907
|
+
const { hoveredReadout, selectedReadout } = useSelectionReadout({
|
|
4908
|
+
hoveredResidue,
|
|
3188
4909
|
isReady,
|
|
4910
|
+
plddt,
|
|
3189
4911
|
pluginRef,
|
|
3190
|
-
|
|
3191
|
-
|
|
3192
|
-
|
|
3193
|
-
|
|
3194
|
-
return {
|
|
3195
|
-
label,
|
|
3196
|
-
plddt: (_plddt$index = plddt === null || plddt === void 0 ? void 0 : plddt[index]) !== null && _plddt$index !== void 0 ? _plddt$index : null,
|
|
3197
|
-
value: (_residueOverlay$value = residueOverlay === null || residueOverlay === void 0 ? void 0 : residueOverlay.values.get(index)) !== null && _residueOverlay$value !== void 0 ? _residueOverlay$value : null
|
|
3198
|
-
};
|
|
3199
|
-
}, [plddt, residueOverlay]);
|
|
3200
|
-
const hoveredReadout = useMemo(() => hoveredResidue === null ? null : buildReadout(hoveredResidue.label, hoveredResidue.index), [hoveredResidue, buildReadout]);
|
|
3201
|
-
const selectedReadout = useMemo(() => selectedResidue === null || selectedLabel === null ? null : buildReadout(selectedLabel, selectedResidue), [
|
|
3202
|
-
selectedResidue,
|
|
3203
|
-
selectedLabel,
|
|
3204
|
-
buildReadout
|
|
3205
|
-
]);
|
|
4912
|
+
residueOverlay,
|
|
4913
|
+
residuesByChainRef,
|
|
4914
|
+
selection
|
|
4915
|
+
});
|
|
3206
4916
|
const scaleProps = useMemo(() => resolveScaleProps(residueOverlay, hasPlddt), [residueOverlay, hasPlddt]);
|
|
4917
|
+
/**
|
|
4918
|
+
* What a chain's swatch can show follows whatever is painting the
|
|
4919
|
+
* structure, in the same order the color key resolves in.
|
|
4920
|
+
*
|
|
4921
|
+
* Chain coloring gives each chain one color of its own. pLDDT gives every
|
|
4922
|
+
* chain the same four bands, which says they are colored by confidence
|
|
4923
|
+
* rather than telling them apart - so the swatch carries the whole key,
|
|
4924
|
+
* quartered. An overlay is continuous and has no discrete colors to put in
|
|
4925
|
+
* a swatch at all, so the rows keep their labels and toggles and the color
|
|
4926
|
+
* key beside them does the describing.
|
|
4927
|
+
*/
|
|
4928
|
+
const chainColoringActive = !residueOverlay && !hasPlddt;
|
|
4929
|
+
const plddtColoringActive = !residueOverlay && hasPlddt;
|
|
3207
4930
|
return /* @__PURE__ */ jsxs(ViewerRoot, _objectSpread2(_objectSpread2({
|
|
3208
4931
|
ref,
|
|
3209
4932
|
showSequenceViewer
|
|
3210
4933
|
}, rest), {}, { children: [/* @__PURE__ */ jsx(PluginMount, { ref: pluginMountRef }), showLegend && /* @__PURE__ */ jsx(StructureLegend, _objectSpread2({
|
|
4934
|
+
chainBandColors: plddtColoringActive ? PLDDT_BAND_COLORS : void 0,
|
|
4935
|
+
chainColors: chainColoringActive ? chainColors : void 0,
|
|
4936
|
+
chains: showChainLegend ? chains : [],
|
|
4937
|
+
hiddenChains,
|
|
3211
4938
|
hoveredResidue: hoveredReadout,
|
|
4939
|
+
onChainHover: highlightChain,
|
|
4940
|
+
onChainSelect: handleChainSelect,
|
|
4941
|
+
onChainToggle: toggleChain,
|
|
4942
|
+
selectedChains,
|
|
3212
4943
|
selectedResidue: selectedReadout,
|
|
3213
4944
|
showSequenceViewer,
|
|
3214
4945
|
stats: stats !== null && stats !== void 0 ? stats : []
|
|
@@ -3690,4 +5421,4 @@ const StackedBarChart = (props) => {
|
|
|
3690
5421
|
return /* @__PURE__ */ jsxs(ChartWrapper, _objectSpread2(_objectSpread2({ width }, rest), {}, { children: [/* @__PURE__ */ jsxs(TitleContainer, { children: [/* @__PURE__ */ jsx(ChartTitle, { children: title }), !hideBadge && displayBadge && /* @__PURE__ */ jsx(StyledBadge, { children: displayBadge })] }), chartContent] }));
|
|
3691
5422
|
};
|
|
3692
5423
|
//#endregion
|
|
3693
|
-
export { HeatmapChart_default as HeatmapChart, PLASMA_COLOR_SCALE, PLDDT_COLOR_SCALE, ProteinStructureViewer_default as ProteinStructureViewer, StackedBarChart, injectPlddtIntoPdb, sampleColorScale, toCssGradient };
|
|
5424
|
+
export { DOWNLOAD_RESOLUTIONS, HeatmapChart_default as HeatmapChart, PLASMA_COLOR_SCALE, PLDDT_COLOR_SCALE, ProteinStructureViewer_default as ProteinStructureViewer, StackedBarChart, injectPlddtIntoPdb, sampleColorScale, toCssGradient };
|