@czi-sds/data-viz 2.1.1 → 2.3.0
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 +228 -15
- package/dist/index.cjs.js +2869 -837
- package/dist/index.esm.d.ts +228 -15
- package/dist/index.esm.js +2868 -840
- package/package.json +2 -2
package/dist/index.esm.js
CHANGED
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@@ -1,17 +1,19 @@
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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 { Structure, StructureElement, StructureProperties, Unit } from "molstar/lib/mol-model/structure";
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import { clearStructureTransparency, setStructureTransparency } from "molstar/lib/mol-plugin-state/helpers/structure-transparency";
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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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@@ -28,10 +30,14 @@ import { arrayEqual } from "molstar/lib/mol-util";
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import { ParamDefinition } from "molstar/lib/mol-util/param-definition";
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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 { Color } from "molstar/lib/mol-util/color";
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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 +555,191 @@ 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 +864,24 @@ 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 +1032,18 @@ 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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`;
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const StatColumnWrapper = styled("div")`
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display: flex;
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flex-direction: column;
|
|
@@ -923,6 +1136,19 @@ function StatColumn({ label, value }) {
|
|
|
923
1136
|
return /* @__PURE__ */ jsxs(StatColumnWrapper, { children: [/* @__PURE__ */ jsx(StatValue, { children: value }), /* @__PURE__ */ jsx(StatLabel, { children: label })] });
|
|
924
1137
|
}
|
|
925
1138
|
/**
|
|
1139
|
+
* Builds one readout slot.
|
|
1140
|
+
*
|
|
1141
|
+
* A readout covering several residues reports a mean, and the label says so:
|
|
1142
|
+
* calling it "pLDDT" while it averages ninety of them would read as a single
|
|
1143
|
+
* residue's score.
|
|
1144
|
+
*/
|
|
1145
|
+
function readoutSlot(label, value, residueCount) {
|
|
1146
|
+
return {
|
|
1147
|
+
label: residueCount > 1 ? `Mean ${label}` : label,
|
|
1148
|
+
value: value !== null ? value.toFixed(VALUE_PRECISION) : MISSING_VALUE
|
|
1149
|
+
};
|
|
1150
|
+
}
|
|
1151
|
+
/**
|
|
926
1152
|
* Stats and color key overlaid on the structure viewer.
|
|
927
1153
|
*
|
|
928
1154
|
* When a residue is selected or hovered, the whole-structure stats are replaced
|
|
@@ -932,24 +1158,19 @@ function StatColumn({ label, value }) {
|
|
|
932
1158
|
* residue takes priority so the user can inspect others without losing their
|
|
933
1159
|
* selection.
|
|
934
1160
|
*/
|
|
935
|
-
function StructureLegend({ hoveredResidue = null, scale, scaleLabel, scaleMax = null, scaleMin = 0, scaleTooltip, scaleTooltipProps, selectedResidue = null, showSequenceViewer, stats, valueLabel }) {
|
|
936
|
-
var _stats$, _stats$2, _stats$3;
|
|
1161
|
+
function StructureLegend({ chainBandColors, chainColors, chains = [], hiddenChains, hoveredResidue = null, onChainHover, onChainSelect, onChainToggle, scale, scaleLabel, scaleMax = null, scaleMin = 0, scaleTooltip, scaleTooltipProps, selectedChains, selectedResidue = null, showSequenceViewer, stats, valueLabel }) {
|
|
1162
|
+
var _activeResidue$residu, _stats$, _stats$2, _stats$3;
|
|
937
1163
|
const activeResidue = hoveredResidue !== null && hoveredResidue !== void 0 ? hoveredResidue : selectedResidue;
|
|
938
1164
|
const showResidue = activeResidue !== null;
|
|
939
1165
|
const showValue = showResidue && valueLabel !== void 0;
|
|
1166
|
+
const residueCount = (_activeResidue$residu = activeResidue === null || activeResidue === void 0 ? void 0 : activeResidue.residueCount) !== null && _activeResidue$residu !== void 0 ? _activeResidue$residu : 1;
|
|
940
1167
|
const slots = [
|
|
941
1168
|
showResidue ? {
|
|
942
|
-
label: "Residue",
|
|
1169
|
+
label: residueCount > 1 ? "Selection" : "Residue",
|
|
943
1170
|
value: activeResidue.label
|
|
944
1171
|
} : (_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
|
|
1172
|
+
showValue ? readoutSlot(valueLabel, activeResidue.value, residueCount) : (_stats$2 = stats[1]) !== null && _stats$2 !== void 0 ? _stats$2 : null,
|
|
1173
|
+
showResidue ? readoutSlot("pLDDT", activeResidue.plddt, residueCount) : (_stats$3 = stats[2]) !== null && _stats$3 !== void 0 ? _stats$3 : null
|
|
953
1174
|
];
|
|
954
1175
|
return /* @__PURE__ */ jsxs(LegendOverlay, {
|
|
955
1176
|
showSequenceViewer,
|
|
@@ -960,7 +1181,16 @@ function StructureLegend({ hoveredResidue = null, scale, scaleLabel, scaleMax =
|
|
|
960
1181
|
label: slot.label,
|
|
961
1182
|
value: slot.value
|
|
962
1183
|
}, i) : /* @__PURE__ */ jsx("div", {}, i);
|
|
963
|
-
}) }),
|
|
1184
|
+
}) }), /* @__PURE__ */ jsxs(ChainScaleColumn, { children: [onChainToggle && onChainSelect && /* @__PURE__ */ jsx(ChainLegend, {
|
|
1185
|
+
bandColors: chainBandColors,
|
|
1186
|
+
chainColors,
|
|
1187
|
+
chains,
|
|
1188
|
+
hiddenChains: hiddenChains !== null && hiddenChains !== void 0 ? hiddenChains : /* @__PURE__ */ new Set(),
|
|
1189
|
+
onChainHover,
|
|
1190
|
+
onChainSelect,
|
|
1191
|
+
onChainToggle,
|
|
1192
|
+
selectedChains
|
|
1193
|
+
}), scale && /* @__PURE__ */ jsxs(ScaleColumn, { children: [/* @__PURE__ */ jsx(ColorScaleLegend, {
|
|
964
1194
|
max: scaleMax,
|
|
965
1195
|
min: scaleMin,
|
|
966
1196
|
scale
|
|
@@ -973,8 +1203,281 @@ function StructureLegend({ hoveredResidue = null, scale, scaleLabel, scaleMax =
|
|
|
973
1203
|
size: 10,
|
|
974
1204
|
weight: "bold"
|
|
975
1205
|
}) })
|
|
976
|
-
}))] })] })]
|
|
1206
|
+
}))] })] })] })]
|
|
1207
|
+
});
|
|
1208
|
+
}
|
|
1209
|
+
//#endregion
|
|
1210
|
+
//#region \0@oxc-project+runtime@0.134.0/helpers/esm/asyncToGenerator.js
|
|
1211
|
+
function asyncGeneratorStep(n, t, e, r, o, a, c) {
|
|
1212
|
+
try {
|
|
1213
|
+
var i = n[a](c), u = i.value;
|
|
1214
|
+
} catch (n) {
|
|
1215
|
+
e(n);
|
|
1216
|
+
return;
|
|
1217
|
+
}
|
|
1218
|
+
i.done ? t(u) : Promise.resolve(u).then(r, o);
|
|
1219
|
+
}
|
|
1220
|
+
function _asyncToGenerator(n) {
|
|
1221
|
+
return function() {
|
|
1222
|
+
var t = this, e = arguments;
|
|
1223
|
+
return new Promise(function(r, o) {
|
|
1224
|
+
var a = n.apply(t, e);
|
|
1225
|
+
function _next(n) {
|
|
1226
|
+
asyncGeneratorStep(a, r, o, _next, _throw, "next", n);
|
|
1227
|
+
}
|
|
1228
|
+
function _throw(n) {
|
|
1229
|
+
asyncGeneratorStep(a, r, o, _next, _throw, "throw", n);
|
|
1230
|
+
}
|
|
1231
|
+
_next(void 0);
|
|
1232
|
+
});
|
|
1233
|
+
};
|
|
1234
|
+
}
|
|
1235
|
+
//#endregion
|
|
1236
|
+
//#region src/core/ProteinStructureViewer/hooks/useChainHighlight.ts
|
|
1237
|
+
/**
|
|
1238
|
+
* How transparent the other chains go while one is pointed at.
|
|
1239
|
+
*
|
|
1240
|
+
* Enough that the chain under the pointer is the one being read, not enough
|
|
1241
|
+
* that the rest of the complex stops being context for it. 0 is opaque, 1 is
|
|
1242
|
+
* invisible.
|
|
1243
|
+
*/
|
|
1244
|
+
const CHAIN_DIM_TRANSPARENCY = .65;
|
|
1245
|
+
/**
|
|
1246
|
+
* The chain id in a component key.
|
|
1247
|
+
*
|
|
1248
|
+
* Chain components are tagged `structure-component-<part>-<chainId>`, and a
|
|
1249
|
+
* key is the component's tags sorted and joined with commas. Anchoring on the
|
|
1250
|
+
* part name and stopping at the comma is what keeps `A` from also matching the
|
|
1251
|
+
* chain named `AA`.
|
|
1252
|
+
*/
|
|
1253
|
+
const COMPONENT_CHAIN_ID = /structure-component-(?:polymer|ligand)-([^,]+)/;
|
|
1254
|
+
/** The chain a component was built for, or undefined if it is not a chain's. */
|
|
1255
|
+
function componentChainId(component) {
|
|
1256
|
+
var _component$key, _COMPONENT_CHAIN_ID$e;
|
|
1257
|
+
const key = (_component$key = component.key) !== null && _component$key !== void 0 ? _component$key : component.cell.transform.ref;
|
|
1258
|
+
return (_COMPONENT_CHAIN_ID$e = COMPONENT_CHAIN_ID.exec(key)) === null || _COMPONENT_CHAIN_ID$e === void 0 ? void 0 : _COMPONENT_CHAIN_ID$e[1];
|
|
1259
|
+
}
|
|
1260
|
+
/** Every chain component of every loaded structure, polymers and ligands. */
|
|
1261
|
+
function structureComponents(plugin) {
|
|
1262
|
+
return plugin.managers.structure.hierarchy.current.structures.flatMap((entry) => entry.components);
|
|
1263
|
+
}
|
|
1264
|
+
/** A set of chain ids as one comparable string. */
|
|
1265
|
+
function chainsKey(chains) {
|
|
1266
|
+
return [...chains].sort().join("\0");
|
|
1267
|
+
}
|
|
1268
|
+
/**
|
|
1269
|
+
* Makes every chain outside `lit` transparent, or all of them opaque again when
|
|
1270
|
+
* nothing is lit.
|
|
1271
|
+
*
|
|
1272
|
+
* Transparency layers accumulate, so what is already there is cleared before
|
|
1273
|
+
* the next chain is dimmed rather than added to - otherwise moving along the
|
|
1274
|
+
* list would leave every chain it passed dimmed behind it.
|
|
1275
|
+
*
|
|
1276
|
+
* False when there is no structure to write to yet, which is what a selection
|
|
1277
|
+
* arriving before the first load looks like. It is applied again after the load
|
|
1278
|
+
* rather than being taken as done.
|
|
1279
|
+
*/
|
|
1280
|
+
function dimChainsOutside(_x2, _x3) {
|
|
1281
|
+
return _dimChainsOutside.apply(this, arguments);
|
|
1282
|
+
}
|
|
1283
|
+
function _dimChainsOutside() {
|
|
1284
|
+
_dimChainsOutside = _asyncToGenerator(function* (plugin, lit) {
|
|
1285
|
+
const components = structureComponents(plugin);
|
|
1286
|
+
if (components.length === 0) return false;
|
|
1287
|
+
yield clearStructureTransparency(plugin, components);
|
|
1288
|
+
if (lit.size === 0) return true;
|
|
1289
|
+
const dimmed = components.filter((component) => {
|
|
1290
|
+
const chainId = componentChainId(component);
|
|
1291
|
+
return chainId !== void 0 && !lit.has(chainId);
|
|
1292
|
+
});
|
|
1293
|
+
if (dimmed.length === 0) return true;
|
|
1294
|
+
yield setStructureTransparency(plugin, dimmed, CHAIN_DIM_TRANSPARENCY, function() {
|
|
1295
|
+
var _ref = _asyncToGenerator(function* (structure) {
|
|
1296
|
+
return Structure.toStructureElementLoci(structure);
|
|
1297
|
+
});
|
|
1298
|
+
return function(_x) {
|
|
1299
|
+
return _ref.apply(this, arguments);
|
|
1300
|
+
};
|
|
1301
|
+
}());
|
|
1302
|
+
return true;
|
|
1303
|
+
});
|
|
1304
|
+
return _dimChainsOutside.apply(this, arguments);
|
|
1305
|
+
}
|
|
1306
|
+
/**
|
|
1307
|
+
* Leaves one chain lit and dims the rest: the chain whose name is pointed at,
|
|
1308
|
+
* in the sequence panel's captions or the chain legend's rows, or the chain the
|
|
1309
|
+
* selection covers once the pointer has gone.
|
|
1310
|
+
*
|
|
1311
|
+
* The chain left lit is exactly as it was - in the chain palette, in pLDDT
|
|
1312
|
+
* bands, or in an overlay - and the others recede around it. Nothing is painted
|
|
1313
|
+
* over the top, so what the reader is being pointed at is still the color the
|
|
1314
|
+
* legend beside it is describing, and a selected chain reads the same as a
|
|
1315
|
+
* hovered one rather than sprouting a highlight of its own.
|
|
1316
|
+
*
|
|
1317
|
+
* A hover outranks the selection while it lasts, since pointing at a chain is a
|
|
1318
|
+
* question about that chain, and hands it back on the way out.
|
|
1319
|
+
*
|
|
1320
|
+
* Dimming is a state-tree commit rather than a renderer setting, so it is
|
|
1321
|
+
* applied one at a time and coalesced: a pointer crossing the list faster than
|
|
1322
|
+
* a commit finishes skips the chains it passed over and settles on the one it
|
|
1323
|
+
* came to rest on, instead of working through a queue of hovers that have
|
|
1324
|
+
* already been left.
|
|
1325
|
+
*/
|
|
1326
|
+
function useChainHighlight({ disabled, hiddenChains, loadCount, pluginRef, selectedChains }) {
|
|
1327
|
+
const hoveredRef = useRef(null);
|
|
1328
|
+
/**
|
|
1329
|
+
* The chains left lit on the canvas as it stands. A freshly loaded structure
|
|
1330
|
+
* carries no dimming at all, which is what the empty key means.
|
|
1331
|
+
*/
|
|
1332
|
+
const shownRef = useRef(chainsKey(/* @__PURE__ */ new Set()));
|
|
1333
|
+
const committingRef = useRef(false);
|
|
1334
|
+
/**
|
|
1335
|
+
* Read when a commit comes round rather than closed over, so one already in
|
|
1336
|
+
* flight settles on the current props instead of the ones it started under.
|
|
1337
|
+
*/
|
|
1338
|
+
const propsRef = useRef({
|
|
1339
|
+
disabled,
|
|
1340
|
+
hiddenChains,
|
|
1341
|
+
selectedChains
|
|
1342
|
+
});
|
|
1343
|
+
propsRef.current = {
|
|
1344
|
+
disabled,
|
|
1345
|
+
hiddenChains,
|
|
1346
|
+
selectedChains
|
|
1347
|
+
};
|
|
1348
|
+
const litChains = useCallback(() => {
|
|
1349
|
+
const { disabled: hoverOff, hiddenChains: hidden, selectedChains: selected } = propsRef.current;
|
|
1350
|
+
const hovered = hoveredRef.current;
|
|
1351
|
+
if (!hoverOff && hovered !== null && !hidden.has(hovered)) return new Set([hovered]);
|
|
1352
|
+
return new Set([...selected].filter((chainId) => !hidden.has(chainId)));
|
|
1353
|
+
}, []);
|
|
1354
|
+
const settle = useCallback(_asyncToGenerator(function* () {
|
|
1355
|
+
if (committingRef.current) return;
|
|
1356
|
+
committingRef.current = true;
|
|
1357
|
+
try {
|
|
1358
|
+
while (pluginRef.current) {
|
|
1359
|
+
const lit = litChains();
|
|
1360
|
+
const key = chainsKey(lit);
|
|
1361
|
+
if (key === shownRef.current) break;
|
|
1362
|
+
if (!(yield dimChainsOutside(pluginRef.current, lit))) break;
|
|
1363
|
+
shownRef.current = key;
|
|
1364
|
+
}
|
|
1365
|
+
} catch (error) {
|
|
1366
|
+
console.error("Failed to dim chains:", error);
|
|
1367
|
+
} finally {
|
|
1368
|
+
committingRef.current = false;
|
|
1369
|
+
}
|
|
1370
|
+
}), [litChains, pluginRef]);
|
|
1371
|
+
const highlightChain = useCallback((chainId) => {
|
|
1372
|
+
hoveredRef.current = chainId;
|
|
1373
|
+
settle();
|
|
1374
|
+
}, [settle]);
|
|
1375
|
+
useEffect(() => {
|
|
1376
|
+
settle();
|
|
1377
|
+
}, [
|
|
1378
|
+
disabled,
|
|
1379
|
+
hiddenChains,
|
|
1380
|
+
selectedChains,
|
|
1381
|
+
settle
|
|
1382
|
+
]);
|
|
1383
|
+
useEffect(() => {
|
|
1384
|
+
shownRef.current = chainsKey(/* @__PURE__ */ new Set());
|
|
1385
|
+
settle();
|
|
1386
|
+
}, [loadCount, settle]);
|
|
1387
|
+
return highlightChain;
|
|
1388
|
+
}
|
|
1389
|
+
//#endregion
|
|
1390
|
+
//#region src/common/chainColors.ts
|
|
1391
|
+
/**
|
|
1392
|
+
* Default colors for telling chains apart, in assignment order.
|
|
1393
|
+
*
|
|
1394
|
+
* The Okabe-Ito qualitative palette, which is built to stay distinguishable
|
|
1395
|
+
* under every common form of color blindness - the reason to prefer it over a
|
|
1396
|
+
* hand-picked set, since a complex is read by which chain is which and a
|
|
1397
|
+
* viewer that collapses two of them into one color stops answering that.
|
|
1398
|
+
*
|
|
1399
|
+
* Its black is left out: the canvas inverts with the theme, so a chain painted
|
|
1400
|
+
* black would vanish against the dark background. The rest carry enough
|
|
1401
|
+
* lightness to hold up against both.
|
|
1402
|
+
*
|
|
1403
|
+
* Chains past the end of the palette wrap around to the start.
|
|
1404
|
+
*/
|
|
1405
|
+
const CHAIN_COLOR_PALETTE = [
|
|
1406
|
+
"#009E73",
|
|
1407
|
+
"#0072B2",
|
|
1408
|
+
"#E69F00",
|
|
1409
|
+
"#CC79A7",
|
|
1410
|
+
"#56B4E9",
|
|
1411
|
+
"#D55E00",
|
|
1412
|
+
"#F0E442"
|
|
1413
|
+
];
|
|
1414
|
+
/**
|
|
1415
|
+
* Assigns each chain a color, in the order given, with `overrides` taking
|
|
1416
|
+
* precedence by `chainId`.
|
|
1417
|
+
*
|
|
1418
|
+
* Palette positions are spent on every chain whether or not it is overridden,
|
|
1419
|
+
* so overriding one chain does not shift the colors of the others.
|
|
1420
|
+
*/
|
|
1421
|
+
function chainColorMap(chainIds, overrides) {
|
|
1422
|
+
const colors = /* @__PURE__ */ new Map();
|
|
1423
|
+
chainIds.forEach((chainId, i) => {
|
|
1424
|
+
var _overrides$chainId;
|
|
1425
|
+
const fallback = CHAIN_COLOR_PALETTE[i % CHAIN_COLOR_PALETTE.length];
|
|
1426
|
+
colors.set(chainId, (_overrides$chainId = overrides === null || overrides === void 0 ? void 0 : overrides[chainId]) !== null && _overrides$chainId !== void 0 ? _overrides$chainId : fallback);
|
|
977
1427
|
});
|
|
1428
|
+
return colors;
|
|
1429
|
+
}
|
|
1430
|
+
//#endregion
|
|
1431
|
+
//#region src/core/ProteinStructureViewer/hooks/useChains.ts
|
|
1432
|
+
/**
|
|
1433
|
+
* Reconciles the chains found in the structure with the visibility and coloring
|
|
1434
|
+
* the consumer asked for.
|
|
1435
|
+
*
|
|
1436
|
+
* Visibility is controlled when `hiddenChains` is passed and owned here when it
|
|
1437
|
+
* is not, so the legend's toggles work out of the box without taking the
|
|
1438
|
+
* decision away from a consumer that wants it. `onChainVisibilityChange` fires
|
|
1439
|
+
* either way: a consumer that only wants to follow along should not have to
|
|
1440
|
+
* take ownership to hear about it.
|
|
1441
|
+
*/
|
|
1442
|
+
function useChains({ chainColors, chains, hiddenChains, onChainVisibilityChange }) {
|
|
1443
|
+
const isControlled = hiddenChains !== void 0;
|
|
1444
|
+
const [ownHidden, setOwnHidden] = useState([]);
|
|
1445
|
+
const onChainVisibilityChangeRef = useRef(onChainVisibilityChange);
|
|
1446
|
+
onChainVisibilityChangeRef.current = onChainVisibilityChange;
|
|
1447
|
+
const chainIds = useMemo(() => chains.map((c) => c.chainId), [chains]);
|
|
1448
|
+
/**
|
|
1449
|
+
* Chains the structure no longer has cannot be unhidden through the legend,
|
|
1450
|
+
* since it has no row for them, so a stale id would hide a chain that shares
|
|
1451
|
+
* its name in the next structure. Only the uncontrolled side is pruned; a
|
|
1452
|
+
* controlled consumer owns its own list.
|
|
1453
|
+
*/
|
|
1454
|
+
useEffect(() => {
|
|
1455
|
+
if (isControlled) return;
|
|
1456
|
+
setOwnHidden((prev) => {
|
|
1457
|
+
const kept = prev.filter((id) => chainIds.includes(id));
|
|
1458
|
+
return kept.length === prev.length ? prev : kept;
|
|
1459
|
+
});
|
|
1460
|
+
}, [chainIds, isControlled]);
|
|
1461
|
+
const hiddenKey = [...isControlled ? hiddenChains : ownHidden].sort().join("\0");
|
|
1462
|
+
const hidden = useMemo(() => new Set(hiddenKey === "" ? [] : hiddenKey.split("\0")), [hiddenKey]);
|
|
1463
|
+
return {
|
|
1464
|
+
colors: useMemo(() => chainColorMap(chainIds, chainColors), [chainIds.map((id) => {
|
|
1465
|
+
var _chainColors$id;
|
|
1466
|
+
return `${id}:${(_chainColors$id = chainColors === null || chainColors === void 0 ? void 0 : chainColors[id]) !== null && _chainColors$id !== void 0 ? _chainColors$id : ""}`;
|
|
1467
|
+
}).join("\0")]),
|
|
1468
|
+
hidden,
|
|
1469
|
+
toggleChain: useCallback((chainId) => {
|
|
1470
|
+
var _onChainVisibilityCha;
|
|
1471
|
+
const next = hidden.has(chainId) ? [...hidden].filter((id) => id !== chainId) : [...hidden, chainId];
|
|
1472
|
+
const ordered = chainIds.filter((id) => next.includes(id));
|
|
1473
|
+
if (!isControlled) setOwnHidden(ordered);
|
|
1474
|
+
(_onChainVisibilityCha = onChainVisibilityChangeRef.current) === null || _onChainVisibilityCha === void 0 || _onChainVisibilityCha.call(onChainVisibilityChangeRef, ordered);
|
|
1475
|
+
}, [
|
|
1476
|
+
chainIds,
|
|
1477
|
+
hidden,
|
|
1478
|
+
isControlled
|
|
1479
|
+
])
|
|
1480
|
+
};
|
|
978
1481
|
}
|
|
979
1482
|
//#endregion
|
|
980
1483
|
//#region src/core/ProteinStructureViewer/utils/theme.ts
|
|
@@ -1036,7 +1539,7 @@ function useSubscribe(observable, handler) {
|
|
|
1036
1539
|
*/
|
|
1037
1540
|
function useViewSetting(settings, select) {
|
|
1038
1541
|
const [value, setValue] = useState(() => select(settings.value));
|
|
1039
|
-
useSubscribe(settings, (next) => setValue(select(next)));
|
|
1542
|
+
useSubscribe(settings, (next) => setValue(() => select(next)));
|
|
1040
1543
|
return value;
|
|
1041
1544
|
}
|
|
1042
1545
|
//#endregion
|
|
@@ -1065,72 +1568,427 @@ const HOVER_THROTTLE_MS = 3 * 16.666;
|
|
|
1065
1568
|
/** How long the copy button shows its confirmation state. */
|
|
1066
1569
|
const COPIED_FEEDBACK_MS = 2e3;
|
|
1067
1570
|
//#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
|
-
|
|
1125
|
-
|
|
1126
|
-
|
|
1127
|
-
|
|
1128
|
-
|
|
1129
|
-
|
|
1130
|
-
|
|
1131
|
-
|
|
1132
|
-
|
|
1133
|
-
|
|
1571
|
+
//#region src/core/ProteinStructureViewer/components/SequenceView/style.ts
|
|
1572
|
+
/** Height of the fade that masks residues scrolling under the panel header. */
|
|
1573
|
+
const SCROLL_FADE_HEIGHT = 8;
|
|
1574
|
+
const SequencePanel = styled("div")`
|
|
1575
|
+
display: flex;
|
|
1576
|
+
flex-direction: column;
|
|
1577
|
+
height: 100%;
|
|
1578
|
+
|
|
1579
|
+
${(props) => {
|
|
1580
|
+
var _semanticColors$base, _props$backgroundColo, _semanticColors$base2;
|
|
1581
|
+
const spaces = getSpaces(props);
|
|
1582
|
+
const semanticColors = getSemanticColors(props);
|
|
1583
|
+
return `
|
|
1584
|
+
padding: ${spaces === null || spaces === void 0 ? void 0 : spaces.m}px ${spaces === null || spaces === void 0 ? void 0 : spaces.m}px 0;
|
|
1585
|
+
border-top: 1px solid ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base = semanticColors.base) === null || _semanticColors$base === void 0 ? void 0 : _semanticColors$base.divider};
|
|
1586
|
+
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};
|
|
1587
|
+
`;
|
|
1588
|
+
}}
|
|
1589
|
+
`;
|
|
1590
|
+
const EmptyState = styled("div")`
|
|
1591
|
+
${fontBodyXs}
|
|
1592
|
+
|
|
1593
|
+
display: flex;
|
|
1594
|
+
align-items: center;
|
|
1595
|
+
justify-content: center;
|
|
1596
|
+
height: 100%;
|
|
1597
|
+
|
|
1598
|
+
${(props) => {
|
|
1599
|
+
var _props$backgroundColo2, _semanticColors$base3, _semanticColors$base4;
|
|
1600
|
+
const spaces = getSpaces(props);
|
|
1601
|
+
const semanticColors = getSemanticColors(props);
|
|
1602
|
+
return `
|
|
1603
|
+
padding: ${spaces === null || spaces === void 0 ? void 0 : spaces.m}px;
|
|
1604
|
+
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};
|
|
1605
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base4 = semanticColors.base) === null || _semanticColors$base4 === void 0 ? void 0 : _semanticColors$base4.textTertiaryOnDark};
|
|
1606
|
+
`;
|
|
1607
|
+
}}
|
|
1608
|
+
`;
|
|
1609
|
+
const PanelHeader = styled("div")`
|
|
1610
|
+
display: flex;
|
|
1611
|
+
align-items: center;
|
|
1612
|
+
|
|
1613
|
+
${(props) => {
|
|
1614
|
+
const spaces = getSpaces(props);
|
|
1615
|
+
return `
|
|
1616
|
+
gap: ${spaces === null || spaces === void 0 ? void 0 : spaces.xs}px;
|
|
1617
|
+
`;
|
|
1618
|
+
}}
|
|
1619
|
+
`;
|
|
1620
|
+
const PanelTitle = styled("span")`
|
|
1621
|
+
${fontHeaderM}
|
|
1622
|
+
|
|
1623
|
+
${(props) => {
|
|
1624
|
+
var _semanticColors$base5;
|
|
1625
|
+
const semanticColors = getSemanticColors(props);
|
|
1626
|
+
return `
|
|
1627
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base5 = semanticColors.base) === null || _semanticColors$base5 === void 0 ? void 0 : _semanticColors$base5.textPrimary};
|
|
1628
|
+
`;
|
|
1629
|
+
}}
|
|
1630
|
+
`;
|
|
1631
|
+
const CopyButton = styled("button")`
|
|
1632
|
+
display: flex;
|
|
1633
|
+
align-items: center;
|
|
1634
|
+
padding: 0;
|
|
1635
|
+
border: none;
|
|
1636
|
+
background: none;
|
|
1637
|
+
cursor: default;
|
|
1638
|
+
|
|
1639
|
+
${(props) => {
|
|
1640
|
+
var _semanticColors$base6, _semanticColors$base7;
|
|
1641
|
+
const semanticColors = getSemanticColors(props);
|
|
1642
|
+
return `
|
|
1643
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base6 = semanticColors.base) === null || _semanticColors$base6 === void 0 ? void 0 : _semanticColors$base6.ornamentSecondary};
|
|
1644
|
+
|
|
1645
|
+
&:hover {
|
|
1646
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base7 = semanticColors.base) === null || _semanticColors$base7 === void 0 ? void 0 : _semanticColors$base7.textPrimary};
|
|
1647
|
+
}
|
|
1648
|
+
`;
|
|
1649
|
+
}}
|
|
1650
|
+
`;
|
|
1651
|
+
const ResidueCount = styled("div")`
|
|
1652
|
+
display: flex;
|
|
1653
|
+
align-items: center;
|
|
1654
|
+
margin-left: auto;
|
|
1655
|
+
|
|
1656
|
+
${(props) => {
|
|
1657
|
+
const spaces = getSpaces(props);
|
|
1658
|
+
return `
|
|
1659
|
+
gap: ${spaces === null || spaces === void 0 ? void 0 : spaces.xxs}px;
|
|
1660
|
+
`;
|
|
1661
|
+
}}
|
|
1662
|
+
`;
|
|
1663
|
+
const ResidueCountLabel = styled("span")`
|
|
1664
|
+
${fontBodyXs}
|
|
1665
|
+
|
|
1666
|
+
${(props) => {
|
|
1667
|
+
var _semanticColors$base8;
|
|
1668
|
+
const semanticColors = getSemanticColors(props);
|
|
1669
|
+
return `
|
|
1670
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base8 = semanticColors.base) === null || _semanticColors$base8 === void 0 ? void 0 : _semanticColors$base8.textTertiary};
|
|
1671
|
+
`;
|
|
1672
|
+
}}
|
|
1673
|
+
`;
|
|
1674
|
+
const ResidueCountValue = styled("span")`
|
|
1675
|
+
${fontBodyXs}
|
|
1676
|
+
|
|
1677
|
+
${(props) => {
|
|
1678
|
+
var _semanticColors$base9;
|
|
1679
|
+
const semanticColors = getSemanticColors(props);
|
|
1680
|
+
return `
|
|
1681
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base9 = semanticColors.base) === null || _semanticColors$base9 === void 0 ? void 0 : _semanticColors$base9.textPrimary};
|
|
1682
|
+
`;
|
|
1683
|
+
}}
|
|
1684
|
+
`;
|
|
1685
|
+
/**
|
|
1686
|
+
* Scroll region for the residue grid. The `::before` fade masks residues as
|
|
1687
|
+
* they scroll up under the header, so it has to start from whatever the panel
|
|
1688
|
+
* is painted with or it leaves a mismatched strip.
|
|
1689
|
+
*/
|
|
1690
|
+
const SequenceScroller = styled("div")`
|
|
1691
|
+
position: relative;
|
|
1692
|
+
flex: 1;
|
|
1693
|
+
min-height: 0;
|
|
1694
|
+
|
|
1695
|
+
${(props) => {
|
|
1696
|
+
var _props$backgroundColo3, _semanticColors$base10;
|
|
1697
|
+
const semanticColors = getSemanticColors(props);
|
|
1698
|
+
return `
|
|
1699
|
+
&::before {
|
|
1700
|
+
content: "";
|
|
1701
|
+
position: absolute;
|
|
1702
|
+
inset-inline: 0;
|
|
1703
|
+
top: 0;
|
|
1704
|
+
z-index: 10;
|
|
1705
|
+
height: ${SCROLL_FADE_HEIGHT}px;
|
|
1706
|
+
pointer-events: none;
|
|
1707
|
+
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);
|
|
1708
|
+
}
|
|
1709
|
+
`;
|
|
1710
|
+
}}
|
|
1711
|
+
`;
|
|
1712
|
+
/**
|
|
1713
|
+
* Residue spans are written to directly by `useResidueMarkers` rather than
|
|
1714
|
+
* re-rendered, so their hover and selection colors are set inline. Everything
|
|
1715
|
+
* here is the static styling underneath that: the monospace type, the pointer
|
|
1716
|
+
* affordance, and the superscript sequence numbers (which need their own color
|
|
1717
|
+
* rule, since they are nested inside residue spans and would otherwise inherit
|
|
1718
|
+
* the inline color).
|
|
1719
|
+
*/
|
|
1720
|
+
const SequenceScrollArea = styled("div")`
|
|
1721
|
+
height: 100%;
|
|
1722
|
+
overflow-y: auto;
|
|
1723
|
+
|
|
1724
|
+
.msp-sequence-wrapper {
|
|
1725
|
+
${fontCodeXs};
|
|
1726
|
+
font-size: 11px;
|
|
1727
|
+
line-height: 1.2;
|
|
1728
|
+
}
|
|
1729
|
+
|
|
1730
|
+
.msp-sequence-present {
|
|
1731
|
+
cursor: pointer;
|
|
1732
|
+
}
|
|
1733
|
+
|
|
1734
|
+
${(props) => {
|
|
1735
|
+
var _semanticColors$base11;
|
|
1736
|
+
const semanticColors = getSemanticColors(props);
|
|
1737
|
+
return `
|
|
1738
|
+
.msp-sequence-number {
|
|
1739
|
+
font-size: 8px;
|
|
1740
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base11 = semanticColors.base) === null || _semanticColors$base11 === void 0 ? void 0 : _semanticColors$base11.textTertiaryOnDark};
|
|
1741
|
+
}
|
|
1742
|
+
`;
|
|
1743
|
+
}}
|
|
1744
|
+
`;
|
|
1745
|
+
/**
|
|
1746
|
+
* Layout for one chain's residues.
|
|
1747
|
+
*
|
|
1748
|
+
* Residues are grouped into fixed-size sections, each one grid cell. The
|
|
1749
|
+
* equal-width auto-fill tracks and uniform gap keep the spacing between
|
|
1750
|
+
* sections identical on every row - including a partial last row, which keeps
|
|
1751
|
+
* the same column width (rather than stretching) and stacks from the leading
|
|
1752
|
+
* edge.
|
|
1753
|
+
*/
|
|
1754
|
+
const ResidueGrid = styled("div")`
|
|
1755
|
+
user-select: none;
|
|
1756
|
+
display: grid;
|
|
1757
|
+
grid-template-columns: repeat(
|
|
1758
|
+
auto-fill,
|
|
1759
|
+
minmax(${10}ch, 1fr)
|
|
1760
|
+
);
|
|
1761
|
+
gap: 8px;
|
|
1762
|
+
justify-items: start;
|
|
1763
|
+
padding-top: 6px;
|
|
1764
|
+
|
|
1765
|
+
/* Section wrappers, so a section's letters never split across lines. */
|
|
1766
|
+
& > span {
|
|
1767
|
+
white-space: nowrap;
|
|
1768
|
+
}
|
|
1769
|
+
|
|
1770
|
+
.msp-sequence-present {
|
|
1771
|
+
position: relative;
|
|
1772
|
+
display: inline-block;
|
|
1773
|
+
width: 1ch;
|
|
1774
|
+
/*
|
|
1775
|
+
* Reserves room above the letter for its superscript sequence number.
|
|
1776
|
+
* content-box clipping keeps the active fill off that gutter, so a
|
|
1777
|
+
* highlighted residue does not tint the number.
|
|
1778
|
+
*/
|
|
1779
|
+
padding-top: 8px;
|
|
1780
|
+
background-clip: content-box;
|
|
1781
|
+
text-align: center;
|
|
1782
|
+
}
|
|
1783
|
+
|
|
1784
|
+
.msp-sequence-number {
|
|
1785
|
+
position: absolute;
|
|
1786
|
+
top: 0;
|
|
1787
|
+
line-height: 1.2;
|
|
1788
|
+
white-space: nowrap;
|
|
1789
|
+
pointer-events: none;
|
|
1790
|
+
}
|
|
1791
|
+
`;
|
|
1792
|
+
/**
|
|
1793
|
+
* The row above each chain's grid: a visibility toggle and the chain's name.
|
|
1794
|
+
*
|
|
1795
|
+
* A structure with more than one chain renders one grid per chain, and without
|
|
1796
|
+
* a caption between them the grids read as a single continuous protein. The
|
|
1797
|
+
* controls sit here rather than only in the legend because this is where a
|
|
1798
|
+
* reader is already looking at one chain at a time.
|
|
1799
|
+
*/
|
|
1800
|
+
const ChainHeaderRow = styled("div")`
|
|
1801
|
+
display: flex;
|
|
1802
|
+
align-items: center;
|
|
1803
|
+
|
|
1804
|
+
${(props) => {
|
|
1805
|
+
const spaces = getSpaces(props);
|
|
1806
|
+
return `
|
|
1807
|
+
gap: ${spaces === null || spaces === void 0 ? void 0 : spaces.xxs}px;
|
|
1808
|
+
margin-top: ${spaces === null || spaces === void 0 ? void 0 : spaces.xs}px;
|
|
1809
|
+
margin-bottom: ${spaces === null || spaces === void 0 ? void 0 : spaces.xxxs}px;
|
|
1810
|
+
`;
|
|
1811
|
+
}}
|
|
1812
|
+
`;
|
|
1813
|
+
/**
|
|
1814
|
+
* Shows or hides the chain's cartoon in the 3D view. Full strength even while
|
|
1815
|
+
* the chain is hidden, since it is the way back.
|
|
1816
|
+
*/
|
|
1817
|
+
const ChainVisibilityToggle = styled("button")`
|
|
1818
|
+
display: flex;
|
|
1819
|
+
align-items: center;
|
|
1820
|
+
padding: 0;
|
|
1821
|
+
border: none;
|
|
1822
|
+
background: none;
|
|
1823
|
+
cursor: pointer;
|
|
1824
|
+
|
|
1825
|
+
${(props) => {
|
|
1826
|
+
var _semanticColors$base12, _semanticColors$base13;
|
|
1827
|
+
const semanticColors = getSemanticColors(props);
|
|
1828
|
+
return `
|
|
1829
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base12 = semanticColors.base) === null || _semanticColors$base12 === void 0 ? void 0 : _semanticColors$base12.textTertiaryOnDark};
|
|
1830
|
+
|
|
1831
|
+
&:hover {
|
|
1832
|
+
color: ${semanticColors === null || semanticColors === void 0 || (_semanticColors$base13 = semanticColors.base) === null || _semanticColors$base13 === void 0 ? void 0 : _semanticColors$base13.textPrimary};
|
|
1833
|
+
}
|
|
1834
|
+
|
|
1835
|
+
svg {
|
|
1836
|
+
display: block;
|
|
1837
|
+
}
|
|
1838
|
+
`;
|
|
1839
|
+
}}
|
|
1840
|
+
`;
|
|
1841
|
+
/**
|
|
1842
|
+
* The chain's name, and a button because it also selects the chain: the caption
|
|
1843
|
+
* is already the one thing on screen that stands for a whole chain, so clicking
|
|
1844
|
+
* it is where a reader looks to select one. Clicking it again clears it.
|
|
1845
|
+
*/
|
|
1846
|
+
const ChainLabel = styled("button")`
|
|
1847
|
+
${fontBodyXs}
|
|
1848
|
+
|
|
1849
|
+
padding: 0;
|
|
1850
|
+
border: none;
|
|
1851
|
+
background: none;
|
|
1852
|
+
text-align: left;
|
|
1853
|
+
|
|
1854
|
+
${(props) => {
|
|
1855
|
+
var _semanticColors$base14, _semanticColors$base15, _semanticColors$base16;
|
|
1856
|
+
const semanticColors = getSemanticColors(props);
|
|
1857
|
+
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;
|
|
1858
|
+
return `
|
|
1859
|
+
color: ${resting};
|
|
1860
|
+
cursor: ${props.isHidden ? "default" : "pointer"};
|
|
1861
|
+
font-weight: ${props.isSelected ? 600 : 500};
|
|
1862
|
+
opacity: ${props.isHidden ? .4 : 1};
|
|
1863
|
+
|
|
1864
|
+
&:hover {
|
|
1865
|
+
color: ${props.isHidden ? resting : semanticColors === null || semanticColors === void 0 || (_semanticColors$base16 = semanticColors.base) === null || _semanticColors$base16 === void 0 ? void 0 : _semanticColors$base16.textPrimary};
|
|
1866
|
+
}
|
|
1867
|
+
`;
|
|
1868
|
+
}}
|
|
1869
|
+
`;
|
|
1870
|
+
/**
|
|
1871
|
+
* Wraps a chain whose 3D cartoon is hidden. The grid stays in place and stays
|
|
1872
|
+
* interactive - the sequence is still the sequence - but is dimmed to match the
|
|
1873
|
+
* chain being absent from the structure beside it. Dimmed rather than removed
|
|
1874
|
+
* so the panel does not reflow every time a chain is toggled.
|
|
1875
|
+
*/
|
|
1876
|
+
const HiddenChainGroup = styled("div")`
|
|
1877
|
+
opacity: 0.4;
|
|
1878
|
+
`;
|
|
1879
|
+
//#endregion
|
|
1880
|
+
//#region src/core/ProteinStructureViewer/components/SequenceView/components/ChainHeader/index.tsx
|
|
1881
|
+
/**
|
|
1882
|
+
* The row above one chain's residue grid: a visibility toggle and the chain's
|
|
1883
|
+
* name, which selects it.
|
|
1884
|
+
*
|
|
1885
|
+
* The name is a toggle rather than a one-way switch, so the tooltip says which
|
|
1886
|
+
* way the next click goes - offering to select a chain that is already selected
|
|
1887
|
+
* would be telling the reader the wrong thing. A hidden chain cannot be
|
|
1888
|
+
* selected at all, so the name stops being a button then: there is no geometry
|
|
1889
|
+
* to focus, and the toggle beside it is what the reader wants instead.
|
|
1890
|
+
*/
|
|
1891
|
+
function ChainHeader({ chainId, isHidden, isSelected, label, onHover, onSelect, onToggle }) {
|
|
1892
|
+
return /* @__PURE__ */ jsxs(ChainHeaderRow, {
|
|
1893
|
+
onBlur: () => onHover === null || onHover === void 0 ? void 0 : onHover(null),
|
|
1894
|
+
onFocus: () => onHover === null || onHover === void 0 ? void 0 : onHover(chainId),
|
|
1895
|
+
onMouseEnter: () => onHover === null || onHover === void 0 ? void 0 : onHover(chainId),
|
|
1896
|
+
onMouseLeave: () => onHover === null || onHover === void 0 ? void 0 : onHover(null),
|
|
1897
|
+
children: [/* @__PURE__ */ jsx(Tooltip, {
|
|
1898
|
+
arrow: true,
|
|
1899
|
+
placement: "top",
|
|
1900
|
+
title: isHidden ? `Chain ${label} is hidden` : `Click to ${isSelected ? "deselect" : "select"} Chain ${label}`,
|
|
1901
|
+
textAlign: "left",
|
|
1902
|
+
children: /* @__PURE__ */ jsxs(ChainLabel, {
|
|
1903
|
+
"aria-pressed": isSelected,
|
|
1904
|
+
disabled: isHidden,
|
|
1905
|
+
isHidden,
|
|
1906
|
+
isSelected,
|
|
1907
|
+
onClick: () => onSelect === null || onSelect === void 0 ? void 0 : onSelect(chainId),
|
|
1908
|
+
type: "button",
|
|
1909
|
+
children: ["Chain ", label]
|
|
1910
|
+
})
|
|
1911
|
+
}), onToggle && /* @__PURE__ */ jsx(Tooltip, {
|
|
1912
|
+
arrow: true,
|
|
1913
|
+
placement: "top",
|
|
1914
|
+
title: `${isHidden ? "Show" : "Hide"} Chain ${label}`,
|
|
1915
|
+
children: /* @__PURE__ */ jsx(ChainVisibilityToggle, {
|
|
1916
|
+
"aria-label": `${isHidden ? "Show" : "Hide"} chain ${label}`,
|
|
1917
|
+
"aria-pressed": isHidden,
|
|
1918
|
+
onClick: () => onToggle(chainId),
|
|
1919
|
+
type: "button",
|
|
1920
|
+
children: isHidden ? /* @__PURE__ */ jsx(EyeSlashIcon, { size: 12 }) : /* @__PURE__ */ jsx(EyeIcon, { size: 12 })
|
|
1921
|
+
})
|
|
1922
|
+
})]
|
|
1923
|
+
});
|
|
1924
|
+
}
|
|
1925
|
+
//#endregion
|
|
1926
|
+
//#region src/core/ProteinStructureViewer/hooks/usePlugin.ts
|
|
1927
|
+
/**
|
|
1928
|
+
* The plugin owning the React root this component renders in.
|
|
1929
|
+
*
|
|
1930
|
+
* Mol* renders its view components inside its own root and provides the plugin
|
|
1931
|
+
* through this context, which is what `PluginUIComponent` reads to populate
|
|
1932
|
+
* `this.plugin`.
|
|
1933
|
+
*/
|
|
1934
|
+
function usePlugin() {
|
|
1935
|
+
return useContext(PluginReactContext);
|
|
1936
|
+
}
|
|
1937
|
+
//#endregion
|
|
1938
|
+
//#region src/core/ProteinStructureViewer/components/SequenceView/utils/residue.ts
|
|
1939
|
+
/** Reads the sequence index off a residue span, or undefined if it is not one. */
|
|
1940
|
+
function readSeqIdx(el) {
|
|
1941
|
+
if (!el || !el.getAttribute) return void 0;
|
|
1942
|
+
return el.hasAttribute("data-seqid") ? +el.getAttribute(SEQ_ID_ATTR) : void 0;
|
|
1943
|
+
}
|
|
1944
|
+
/**
|
|
1945
|
+
* Nearest ancestor that scrolls vertically, or null if none. Used to scope the
|
|
1946
|
+
* residue tooltip's hide-on-scroll listener to the sequence's own overflow
|
|
1947
|
+
* container instead of a global window listener.
|
|
1948
|
+
*/
|
|
1949
|
+
function getScrollParent(node) {
|
|
1950
|
+
var _node$parentElement;
|
|
1951
|
+
let el = (_node$parentElement = node === null || node === void 0 ? void 0 : node.parentElement) !== null && _node$parentElement !== void 0 ? _node$parentElement : null;
|
|
1952
|
+
while (el) {
|
|
1953
|
+
const overflowY = getComputedStyle(el).overflowY;
|
|
1954
|
+
if (overflowY === "auto" || overflowY === "scroll") return el;
|
|
1955
|
+
el = el.parentElement;
|
|
1956
|
+
}
|
|
1957
|
+
return null;
|
|
1958
|
+
}
|
|
1959
|
+
function getResidueClass(sequenceWrapper, seqIdx) {
|
|
1960
|
+
return sequenceWrapper.isHighlighted(seqIdx) || sequenceWrapper.isSelected(seqIdx) || sequenceWrapper.isFocused(seqIdx) ? "msp-sequence-present msp-sequence-residue-active" : "msp-sequence-present msp-sequence-residue";
|
|
1961
|
+
}
|
|
1962
|
+
/**
|
|
1963
|
+
* The label shown above a residue: its author sequence id for atomic units,
|
|
1964
|
+
* or a 1-based position for coarse ones.
|
|
1965
|
+
*
|
|
1966
|
+
* `location` is a scratch object the caller reuses across residues, since this
|
|
1967
|
+
* runs once per numbered residue on every render.
|
|
1968
|
+
*/
|
|
1969
|
+
function getSequenceNumber(sequenceWrapper, seqIdx, location) {
|
|
1970
|
+
let seqNum = "";
|
|
1971
|
+
const loci = sequenceWrapper.getLoci(seqIdx);
|
|
1972
|
+
const l = StructureElement.Loci.getFirstLocation(loci, location);
|
|
1973
|
+
if (l) {
|
|
1974
|
+
if (Unit.isAtomic(l.unit)) {
|
|
1975
|
+
const seqId = StructureProperties.residue.auth_seq_id(l);
|
|
1976
|
+
const insCode = StructureProperties.residue.pdbx_PDB_ins_code(l);
|
|
1977
|
+
seqNum = `${seqId}${insCode ? insCode : ""}`;
|
|
1978
|
+
} else if (Unit.isCoarse(l.unit)) seqNum = `${seqIdx + 1}`;
|
|
1979
|
+
}
|
|
1980
|
+
return seqNum;
|
|
1981
|
+
}
|
|
1982
|
+
/**
|
|
1983
|
+
* How often a sequence number is drawn above the residues.
|
|
1984
|
+
*
|
|
1985
|
+
* Long sequences get one every ten residues. Short ones number every residue,
|
|
1986
|
+
* unless their numbers run to more than one digit, which would crowd them.
|
|
1987
|
+
*/
|
|
1988
|
+
function resolveSequenceNumberPeriod(sequenceWrapper, location, sequenceNumberPeriod) {
|
|
1989
|
+
if (sequenceNumberPeriod !== void 0) return sequenceNumberPeriod;
|
|
1990
|
+
if (sequenceWrapper.length > 10) return 10;
|
|
1991
|
+
if (getSequenceNumber(sequenceWrapper, sequenceWrapper.length - 1, location).length > 1) return 5;
|
|
1134
1992
|
return 1;
|
|
1135
1993
|
}
|
|
1136
1994
|
/**
|
|
@@ -1226,470 +2084,489 @@ function useResidueMarkers({ containerRef, residueColors, sequenceWrapper }) {
|
|
|
1226
2084
|
});
|
|
1227
2085
|
}
|
|
1228
2086
|
//#endregion
|
|
1229
|
-
//#region src/core/ProteinStructureViewer/
|
|
1230
|
-
/**
|
|
1231
|
-
|
|
1232
|
-
|
|
1233
|
-
|
|
1234
|
-
|
|
2087
|
+
//#region src/core/ProteinStructureViewer/utils/selection.ts
|
|
2088
|
+
/**
|
|
2089
|
+
* A stable string for a selection, for comparing one against another.
|
|
2090
|
+
*
|
|
2091
|
+
* A consumer holding the selection in state hands back a new object on every
|
|
2092
|
+
* render, so identity says nothing about whether the selection changed. Order
|
|
2093
|
+
* is normalized too: `{ residues: [2, 1] }` and `{ residues: [1, 2] }` select
|
|
2094
|
+
* the same residues and must not read as a change.
|
|
2095
|
+
*/
|
|
2096
|
+
function selectionKey(selection) {
|
|
2097
|
+
var _selection$residues, _selection$chains;
|
|
2098
|
+
const residues = [...new Set((_selection$residues = selection.residues) !== null && _selection$residues !== void 0 ? _selection$residues : [])].sort((a, b) => a - b);
|
|
2099
|
+
return `${[...new Set((_selection$chains = selection.chains) !== null && _selection$chains !== void 0 ? _selection$chains : [])].sort().join(",")}|${residues.join(",")}`;
|
|
2100
|
+
}
|
|
2101
|
+
/** True when the selection names nothing at all. */
|
|
2102
|
+
function isEmptySelection(selection) {
|
|
2103
|
+
var _selection$residues2, _selection$chains2;
|
|
2104
|
+
if (!selection) return true;
|
|
2105
|
+
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);
|
|
2106
|
+
}
|
|
2107
|
+
/**
|
|
2108
|
+
* The residues a selection covers, ascending and without repeats.
|
|
2109
|
+
*
|
|
2110
|
+
* Chains are expanded through `residuesByChain`, which was read off the loaded
|
|
2111
|
+
* structure, so a chain contributes exactly the residues it holds rather than
|
|
2112
|
+
* the span between its ends. A residue named directly and also carried by a
|
|
2113
|
+
* selected chain is counted once.
|
|
2114
|
+
*/
|
|
2115
|
+
function selectionResidues(selection, residuesByChain) {
|
|
2116
|
+
var _selection$residues3, _selection$chains3;
|
|
2117
|
+
const residues = new Set((_selection$residues3 = selection.residues) !== null && _selection$residues3 !== void 0 ? _selection$residues3 : []);
|
|
2118
|
+
for (const chainId of (_selection$chains3 = selection.chains) !== null && _selection$chains3 !== void 0 ? _selection$chains3 : []) {
|
|
2119
|
+
var _residuesByChain$get;
|
|
2120
|
+
for (const index of (_residuesByChain$get = residuesByChain.get(chainId)) !== null && _residuesByChain$get !== void 0 ? _residuesByChain$get : []) residues.add(index);
|
|
1235
2121
|
}
|
|
2122
|
+
return [...residues].sort((a, b) => a - b);
|
|
1236
2123
|
}
|
|
1237
2124
|
/**
|
|
1238
|
-
*
|
|
1239
|
-
* residue, so dragging across the sequence selects a contiguous span.
|
|
2125
|
+
* Names a selection for the legend's readout.
|
|
1240
2126
|
*
|
|
1241
|
-
*
|
|
1242
|
-
*
|
|
1243
|
-
*
|
|
1244
|
-
*
|
|
1245
|
-
*
|
|
1246
|
-
* and silently reinterpreted as a different range.
|
|
2127
|
+
* A single chain is named as one, since "Chain A" says more than the number of
|
|
2128
|
+
* residues it happens to hold. Anything else is reported as a count, which is
|
|
2129
|
+
* the only thing true of every shape a selection can take. A lone residue is
|
|
2130
|
+
* named by the caller instead, which reads it back off the structure to get its
|
|
2131
|
+
* three-letter code and the number the file gives it.
|
|
1247
2132
|
*/
|
|
1248
|
-
function
|
|
1249
|
-
|
|
1250
|
-
const
|
|
1251
|
-
|
|
1252
|
-
|
|
1253
|
-
|
|
1254
|
-
|
|
1255
|
-
|
|
1256
|
-
|
|
1257
|
-
|
|
1258
|
-
|
|
1259
|
-
|
|
2133
|
+
function selectionLabel(selection, residueCount) {
|
|
2134
|
+
var _selection$chains4, _selection$residues4;
|
|
2135
|
+
const chains = (_selection$chains4 = selection.chains) !== null && _selection$chains4 !== void 0 ? _selection$chains4 : [];
|
|
2136
|
+
if (chains.length === 1 && !((_selection$residues4 = selection.residues) === null || _selection$residues4 === void 0 ? void 0 : _selection$residues4.length)) return `Chain ${chains[0]}`;
|
|
2137
|
+
return `${residueCount} residues`;
|
|
2138
|
+
}
|
|
2139
|
+
/** The mean of the values `read` returns, ignoring residues without one. */
|
|
2140
|
+
function meanOverResidues(residues, read) {
|
|
2141
|
+
let sum = 0;
|
|
2142
|
+
let count = 0;
|
|
2143
|
+
for (const index of residues) {
|
|
2144
|
+
const value = read(index);
|
|
2145
|
+
if (value === null || value === void 0) continue;
|
|
2146
|
+
sum += value;
|
|
2147
|
+
count++;
|
|
2148
|
+
}
|
|
2149
|
+
return count === 0 ? null : sum / count;
|
|
1260
2150
|
}
|
|
1261
2151
|
//#endregion
|
|
1262
|
-
//#region src/core/ProteinStructureViewer/
|
|
2152
|
+
//#region src/core/ProteinStructureViewer/utils/residueLoci.ts
|
|
1263
2153
|
/**
|
|
1264
|
-
*
|
|
2154
|
+
* Every atom the predicate accepts, as geometry Mol* can focus, frame and mark,
|
|
2155
|
+
* or undefined when it accepts none.
|
|
1265
2156
|
*
|
|
1266
|
-
*
|
|
1267
|
-
*
|
|
2157
|
+
* One pass over the structure rather than a pass per residue: a whole-chain
|
|
2158
|
+
* selection names hundreds of residues, and resolving them one at a time would
|
|
2159
|
+
* walk the structure once for each.
|
|
2160
|
+
*
|
|
2161
|
+
* Atoms are bucketed by the unit they belong to because element indices are
|
|
2162
|
+
* unit-local. That bucketing is also what lets a result span a chain break: it
|
|
2163
|
+
* carries an entry per unit, which is what a range across two chains needs and
|
|
2164
|
+
* what a single unit-local entry cannot express.
|
|
2165
|
+
*
|
|
2166
|
+
* Whole residues are collected rather than one atom each, since the caller
|
|
2167
|
+
* frames the camera on the loci's bounding sphere and a lone atom would zoom
|
|
2168
|
+
* far closer than the residue warrants.
|
|
1268
2169
|
*/
|
|
1269
|
-
function
|
|
1270
|
-
const
|
|
1271
|
-
|
|
1272
|
-
const
|
|
1273
|
-
|
|
1274
|
-
|
|
1275
|
-
|
|
1276
|
-
|
|
1277
|
-
|
|
1278
|
-
|
|
1279
|
-
if (
|
|
1280
|
-
|
|
1281
|
-
|
|
1282
|
-
|
|
1283
|
-
}
|
|
1284
|
-
|
|
1285
|
-
|
|
1286
|
-
|
|
1287
|
-
|
|
1288
|
-
|
|
1289
|
-
else (_tooltipRef$current4 = tooltipRef.current) === null || _tooltipRef$current4 === void 0 || _tooltipRef$current4.show(el, sequenceWrapper.residueLabel(seqIdx));
|
|
1290
|
-
return true;
|
|
1291
|
-
}, [sequenceWrapper]);
|
|
1292
|
-
useEffect(() => {
|
|
1293
|
-
const scrollTarget = getScrollParent(containerRef.current);
|
|
1294
|
-
if (!scrollTarget) return;
|
|
1295
|
-
const handleScroll = () => clear();
|
|
1296
|
-
scrollTarget.addEventListener("scroll", handleScroll, { passive: true });
|
|
1297
|
-
return () => scrollTarget.removeEventListener("scroll", handleScroll);
|
|
1298
|
-
}, [clear, containerRef]);
|
|
1299
|
-
return useMemo(() => ({
|
|
1300
|
-
clear,
|
|
1301
|
-
hide,
|
|
1302
|
-
moveTo,
|
|
1303
|
-
tooltipRef
|
|
1304
|
-
}), [
|
|
1305
|
-
clear,
|
|
1306
|
-
hide,
|
|
1307
|
-
moveTo
|
|
1308
|
-
]);
|
|
2170
|
+
function lociMatching(structure, matches) {
|
|
2171
|
+
const location = StructureElement.Location.create(structure);
|
|
2172
|
+
const elements = [];
|
|
2173
|
+
for (const unit of structure.units) {
|
|
2174
|
+
location.unit = unit;
|
|
2175
|
+
const indices = [];
|
|
2176
|
+
for (let i = 0; i < unit.elements.length; i++) {
|
|
2177
|
+
location.element = unit.elements[i];
|
|
2178
|
+
if (matches(location)) indices.push(i);
|
|
2179
|
+
}
|
|
2180
|
+
if (indices.length > 0) elements.push({
|
|
2181
|
+
indices,
|
|
2182
|
+
unit
|
|
2183
|
+
});
|
|
2184
|
+
}
|
|
2185
|
+
if (elements.length === 0) return void 0;
|
|
2186
|
+
return StructureElement.Loci(structure, elements.map(({ indices, unit }) => ({
|
|
2187
|
+
indices: OrderedSet.ofSortedArray(indices),
|
|
2188
|
+
unit
|
|
2189
|
+
})));
|
|
1309
2190
|
}
|
|
1310
|
-
//#endregion
|
|
1311
|
-
//#region src/core/ProteinStructureViewer/components/SequenceView/hooks/useLociDispatch.ts
|
|
1312
2191
|
/**
|
|
1313
|
-
*
|
|
1314
|
-
*
|
|
1315
|
-
*
|
|
2192
|
+
* Every atom of the residues a selection covers, within one structure.
|
|
2193
|
+
*
|
|
2194
|
+
* `hiddenChains` is subtracted from the result. A hidden chain is not drawn, so
|
|
2195
|
+
* geometry built from it would have nothing to sit on: Mol*'s focus
|
|
2196
|
+
* representation draws its own ball-and-stick from whatever is focused, in a
|
|
2197
|
+
* part of the state tree the chain's own visibility does not reach, and a
|
|
2198
|
+
* hidden chain left in the loci would keep showing up there after its cartoon
|
|
2199
|
+
* had gone.
|
|
1316
2200
|
*/
|
|
1317
|
-
function
|
|
1318
|
-
|
|
1319
|
-
|
|
1320
|
-
|
|
1321
|
-
|
|
1322
|
-
|
|
1323
|
-
|
|
1324
|
-
|
|
1325
|
-
|
|
1326
|
-
|
|
2201
|
+
function lociForSelectionInStructure(structure, selection, hiddenChains) {
|
|
2202
|
+
var _selection$residues, _selection$chains;
|
|
2203
|
+
if (isEmptySelection(selection)) return void 0;
|
|
2204
|
+
const residues = new Set((_selection$residues = selection.residues) !== null && _selection$residues !== void 0 ? _selection$residues : []);
|
|
2205
|
+
const chains = new Set((_selection$chains = selection.chains) !== null && _selection$chains !== void 0 ? _selection$chains : []);
|
|
2206
|
+
return lociMatching(structure, (location) => {
|
|
2207
|
+
const chainId = StructureProperties.chain.auth_asym_id(location);
|
|
2208
|
+
if (hiddenChains === null || hiddenChains === void 0 ? void 0 : hiddenChains.has(chainId)) return false;
|
|
2209
|
+
return residues.has(StructureProperties.residue.key(location)) || chains.has(chainId);
|
|
2210
|
+
});
|
|
1327
2211
|
}
|
|
1328
2212
|
/**
|
|
1329
|
-
*
|
|
1330
|
-
*
|
|
2213
|
+
* Every atom of the residues between two 0-based indices, inclusive.
|
|
2214
|
+
*
|
|
2215
|
+
* A contiguous span is tested by comparison rather than by expanding it into a
|
|
2216
|
+
* set of indices: this runs on every residue a drag crosses, and a drag can
|
|
2217
|
+
* span the whole structure.
|
|
1331
2218
|
*/
|
|
1332
|
-
function
|
|
1333
|
-
|
|
1334
|
-
|
|
1335
|
-
|
|
1336
|
-
}
|
|
1337
|
-
const click = useCallback((loci, buttons, button, modifiers, anchor) => {
|
|
1338
|
-
plugin.behaviors.interaction.click.next(buildEvent(loci, buttons, button, modifiers, anchor));
|
|
1339
|
-
}, [plugin]);
|
|
1340
|
-
return useMemo(() => ({
|
|
1341
|
-
click,
|
|
1342
|
-
hover
|
|
1343
|
-
}), [click, hover]);
|
|
2219
|
+
function lociForResidueRange(structure, min, max) {
|
|
2220
|
+
return lociMatching(structure, (location) => {
|
|
2221
|
+
const index = StructureProperties.residue.key(location);
|
|
2222
|
+
return index >= min && index <= max;
|
|
2223
|
+
});
|
|
1344
2224
|
}
|
|
1345
|
-
//#endregion
|
|
1346
|
-
//#region src/core/ProteinStructureViewer/components/SequenceView/hooks/useResidueSelection.ts
|
|
1347
2225
|
/**
|
|
1348
|
-
*
|
|
1349
|
-
*
|
|
2226
|
+
* The same, across every structure loaded into a plugin. Results are merged
|
|
2227
|
+
* into the first structure that matched: a loci belongs to one structure, and
|
|
2228
|
+
* the residue index space already spans them as though they were one.
|
|
1350
2229
|
*/
|
|
1351
|
-
function
|
|
1352
|
-
const
|
|
1353
|
-
|
|
1354
|
-
|
|
1355
|
-
|
|
1356
|
-
|
|
1357
|
-
|
|
1358
|
-
|
|
1359
|
-
e.stopPropagation();
|
|
1360
|
-
const anchor = anchorRef.current;
|
|
1361
|
-
if (anchor === void 0) return;
|
|
1362
|
-
const loci = getLoci(sequenceWrapper, readSeqIdx(e.target));
|
|
1363
|
-
if (loci) {
|
|
1364
|
-
const dragged = !StructureElement.Loci.areEqual(anchor, loci);
|
|
1365
|
-
click(loci, getButtons(e.nativeEvent), getButton(e.nativeEvent), getModifiers(e.nativeEvent), dragged ? anchor : void 0);
|
|
1366
|
-
}
|
|
1367
|
-
anchorRef.current = void 0;
|
|
1368
|
-
};
|
|
1369
|
-
return {
|
|
1370
|
-
clearAnchor: () => {
|
|
1371
|
-
anchorRef.current = void 0;
|
|
1372
|
-
},
|
|
1373
|
-
getAnchor: () => anchorRef.current,
|
|
1374
|
-
onMouseDown,
|
|
1375
|
-
onMouseUp
|
|
1376
|
-
};
|
|
2230
|
+
function lociForSelection(plugin, selection, hiddenChains) {
|
|
2231
|
+
for (const entry of plugin.managers.structure.hierarchy.current.structures) {
|
|
2232
|
+
var _entry$cell$obj;
|
|
2233
|
+
const structure = (_entry$cell$obj = entry.cell.obj) === null || _entry$cell$obj === void 0 ? void 0 : _entry$cell$obj.data;
|
|
2234
|
+
if (!structure) continue;
|
|
2235
|
+
const loci = lociForSelectionInStructure(structure, selection, hiddenChains);
|
|
2236
|
+
if (loci) return loci;
|
|
2237
|
+
}
|
|
1377
2238
|
}
|
|
1378
2239
|
//#endregion
|
|
1379
|
-
//#region src/core/ProteinStructureViewer/
|
|
2240
|
+
//#region src/core/ProteinStructureViewer/utils/residueRef.ts
|
|
1380
2241
|
/**
|
|
1381
|
-
*
|
|
1382
|
-
*
|
|
2242
|
+
* Reads the residue a loci points at, or null when it points at nothing the
|
|
2243
|
+
* viewer can address.
|
|
1383
2244
|
*
|
|
1384
|
-
*
|
|
1385
|
-
*
|
|
1386
|
-
*
|
|
1387
|
-
*
|
|
2245
|
+
* `index` comes from Mol*'s residue key, which counts residues in file order
|
|
2246
|
+
* from zero and is the same counter `injectPlddt` walks. Deriving it
|
|
2247
|
+
* from the residue's *number* instead would tie it to how the file happens to
|
|
2248
|
+
* be numbered: a crop beginning at residue 200 would index `plddt` at 199, and
|
|
2249
|
+
* a file numbering each chain from 1 would give two residues the same index.
|
|
1388
2250
|
*/
|
|
1389
|
-
function
|
|
1390
|
-
|
|
1391
|
-
const
|
|
1392
|
-
|
|
1393
|
-
|
|
1394
|
-
});
|
|
1395
|
-
const { clearAnchor, getAnchor, onMouseDown, onMouseUp } = useResidueSelection({ sequenceWrapper });
|
|
1396
|
-
const queueRef = useRef(null);
|
|
1397
|
-
if (queueRef.current === null) queueRef.current = new Subject();
|
|
1398
|
-
const queue = queueRef.current;
|
|
1399
|
-
useSubscribe(useMemo(() => queue.pipe(throttleTime(HOVER_THROTTLE_MS, void 0, {
|
|
1400
|
-
leading: true,
|
|
1401
|
-
trailing: true
|
|
1402
|
-
})), [queue]), (e) => {
|
|
1403
|
-
hover(getLoci(sequenceWrapper, e.seqIdx < 0 ? void 0 : e.seqIdx), e.buttons, e.button, e.modifiers, getAnchor());
|
|
1404
|
-
});
|
|
1405
|
-
const queueHover = (e, seqIdx) => queue.next({
|
|
1406
|
-
button: getButton(e.nativeEvent),
|
|
1407
|
-
buttons: getButtons(e.nativeEvent),
|
|
1408
|
-
modifiers: getModifiers(e.nativeEvent),
|
|
1409
|
-
seqIdx
|
|
1410
|
-
});
|
|
1411
|
-
/** Asks the 3D view to drop its hover, once, if the grid still holds one. */
|
|
1412
|
-
const releaseHover = (e) => {
|
|
1413
|
-
if (clear()) queueHover(e, -1);
|
|
1414
|
-
};
|
|
1415
|
-
const onContextMenu = (e) => {
|
|
1416
|
-
e.preventDefault();
|
|
1417
|
-
};
|
|
1418
|
-
const onMouseMove = (e) => {
|
|
1419
|
-
var _readSeqIdx;
|
|
1420
|
-
e.stopPropagation();
|
|
1421
|
-
const el = e.target;
|
|
1422
|
-
if (!el || !el.getAttribute) {
|
|
1423
|
-
releaseHover(e);
|
|
1424
|
-
return;
|
|
1425
|
-
}
|
|
1426
|
-
const seqIdx = (_readSeqIdx = readSeqIdx(el)) !== null && _readSeqIdx !== void 0 ? _readSeqIdx : -1;
|
|
1427
|
-
if (!moveTo(seqIdx, el)) return;
|
|
1428
|
-
const anchor = getAnchor();
|
|
1429
|
-
if (anchor === void 0) {
|
|
1430
|
-
queueHover(e, seqIdx);
|
|
1431
|
-
return;
|
|
1432
|
-
}
|
|
1433
|
-
hover(getLoci(sequenceWrapper, seqIdx), ButtonsType.Flag.None, ButtonsType.Flag.None, getModifiers(e.nativeEvent), anchor);
|
|
1434
|
-
};
|
|
1435
|
-
const onMouseLeave = (e) => {
|
|
1436
|
-
e.stopPropagation();
|
|
1437
|
-
clearAnchor();
|
|
1438
|
-
hide();
|
|
1439
|
-
releaseHover(e);
|
|
1440
|
-
};
|
|
2251
|
+
function residueRefFromLoci(loci) {
|
|
2252
|
+
var _StructureProperties$;
|
|
2253
|
+
const location = StructureElement.Location.create(void 0);
|
|
2254
|
+
const firstLoc = StructureElement.Loci.getFirstLocation(loci, location);
|
|
2255
|
+
if (!firstLoc) return null;
|
|
1441
2256
|
return {
|
|
1442
|
-
|
|
1443
|
-
|
|
1444
|
-
|
|
1445
|
-
|
|
1446
|
-
|
|
1447
|
-
onMouseUp
|
|
1448
|
-
},
|
|
1449
|
-
tooltipRef
|
|
2257
|
+
chainId: StructureProperties.chain.auth_asym_id(firstLoc),
|
|
2258
|
+
compId: StructureProperties.atom.label_comp_id(firstLoc),
|
|
2259
|
+
insCode: (_StructureProperties$ = StructureProperties.residue.pdbx_PDB_ins_code(firstLoc)) !== null && _StructureProperties$ !== void 0 ? _StructureProperties$ : "",
|
|
2260
|
+
index: StructureProperties.residue.key(firstLoc),
|
|
2261
|
+
seqId: StructureProperties.residue.auth_seq_id(firstLoc)
|
|
1450
2262
|
};
|
|
1451
2263
|
}
|
|
2264
|
+
/**
|
|
2265
|
+
* Every residue a loci covers, as a selection the consumer can echo back.
|
|
2266
|
+
*
|
|
2267
|
+
* The counterpart to `residueRefFromLoci`, which names only the first: a drag
|
|
2268
|
+
* across the sequence hands Mol* a range, and reporting its first residue
|
|
2269
|
+
* alone would turn a range the user drew into a single-residue selection.
|
|
2270
|
+
*
|
|
2271
|
+
* Reported as residues rather than as chains even when a whole chain is
|
|
2272
|
+
* covered. What the user drew is a span of residues, and calling it a chain
|
|
2273
|
+
* because it happens to end where one does would change the selection's meaning
|
|
2274
|
+
* on a structure where the two coincide.
|
|
2275
|
+
*/
|
|
2276
|
+
function selectionFromLoci(loci) {
|
|
2277
|
+
const location = StructureElement.Location.create(loci.structure);
|
|
2278
|
+
const residues = /* @__PURE__ */ new Set();
|
|
2279
|
+
for (const element of loci.elements) {
|
|
2280
|
+
location.unit = element.unit;
|
|
2281
|
+
OrderedSet.forEach(element.indices, (i) => {
|
|
2282
|
+
location.element = element.unit.elements[i];
|
|
2283
|
+
residues.add(StructureProperties.residue.key(location));
|
|
2284
|
+
});
|
|
2285
|
+
}
|
|
2286
|
+
return { residues: [...residues].sort((a, b) => a - b) };
|
|
2287
|
+
}
|
|
2288
|
+
/**
|
|
2289
|
+
* How a residue is named in the readout, e.g. `"LYS 111"`. Takes the number and
|
|
2290
|
+
* the insertion code from the file so that the readout and the sequence panel
|
|
2291
|
+
* beneath it agree on what to call a residue.
|
|
2292
|
+
*/
|
|
2293
|
+
function residueLabel(residue) {
|
|
2294
|
+
return `${residue.compId} ${residue.seqId}${residue.insCode}`;
|
|
2295
|
+
}
|
|
1452
2296
|
//#endregion
|
|
1453
|
-
//#region src/core/ProteinStructureViewer/components/SequenceView/
|
|
1454
|
-
/**
|
|
1455
|
-
|
|
1456
|
-
|
|
1457
|
-
|
|
1458
|
-
|
|
1459
|
-
|
|
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
|
-
`;
|
|
2297
|
+
//#region src/core/ProteinStructureViewer/components/SequenceView/utils/loci.ts
|
|
2298
|
+
/** The loci for a residue, or undefined when there is no residue there. */
|
|
2299
|
+
function getLoci(sequenceWrapper, seqIdx) {
|
|
2300
|
+
if (seqIdx !== void 0) {
|
|
2301
|
+
const loci = sequenceWrapper.getLoci(seqIdx);
|
|
2302
|
+
if (!StructureElement.Loci.isEmpty(loci)) return loci;
|
|
2303
|
+
}
|
|
2304
|
+
}
|
|
1567
2305
|
/**
|
|
1568
|
-
*
|
|
1569
|
-
*
|
|
1570
|
-
*
|
|
2306
|
+
* Extends a loci to the range between the mouse-down anchor and the current
|
|
2307
|
+
* residue, so dragging across the sequence selects a contiguous span.
|
|
2308
|
+
*
|
|
2309
|
+
* The span is measured in the viewer's own residue index - position in file
|
|
2310
|
+
* order across the whole structure - rather than in element indices, which are
|
|
2311
|
+
* unit-local and so cannot describe a range reaching from one chain into the
|
|
2312
|
+
* next. Measuring it the way every other residue-keyed API measures it is what
|
|
2313
|
+
* lets a drag cross a chain break, and it means a range covers exactly the
|
|
2314
|
+
* residues whose indices lie between its ends.
|
|
2315
|
+
*
|
|
2316
|
+
* An endpoint that names no residue leaves the drag unextended rather than
|
|
2317
|
+
* guessing at where it was. An endpoint spanning several units - a chain with
|
|
2318
|
+
* more than one symmetry operator - is fine: each copy of a residue carries the
|
|
2319
|
+
* same index, so the span is the same either way and resolves back across all
|
|
2320
|
+
* of them.
|
|
1571
2321
|
*/
|
|
1572
|
-
|
|
1573
|
-
|
|
1574
|
-
|
|
1575
|
-
|
|
1576
|
-
|
|
1577
|
-
|
|
1578
|
-
|
|
1579
|
-
const
|
|
1580
|
-
return
|
|
1581
|
-
|
|
1582
|
-
|
|
1583
|
-
|
|
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$base10.surfacePrimary}, transparent);
|
|
1590
|
-
}
|
|
1591
|
-
`;
|
|
1592
|
-
}}
|
|
1593
|
-
`;
|
|
2322
|
+
function extendToRange(loci, anchor) {
|
|
2323
|
+
var _lociForResidueRange;
|
|
2324
|
+
const from = residueRefFromLoci(anchor);
|
|
2325
|
+
const to = residueRefFromLoci(loci);
|
|
2326
|
+
if (!from || !to) return loci;
|
|
2327
|
+
if (from.index === to.index) return loci;
|
|
2328
|
+
const min = Math.min(from.index, to.index);
|
|
2329
|
+
const max = Math.max(from.index, to.index);
|
|
2330
|
+
return (_lociForResidueRange = lociForResidueRange(loci.structure, min, max)) !== null && _lociForResidueRange !== void 0 ? _lociForResidueRange : loci;
|
|
2331
|
+
}
|
|
2332
|
+
//#endregion
|
|
2333
|
+
//#region src/core/ProteinStructureViewer/components/SequenceView/hooks/useHoveredResidue.ts
|
|
1594
2334
|
/**
|
|
1595
|
-
*
|
|
1596
|
-
*
|
|
1597
|
-
*
|
|
1598
|
-
*
|
|
1599
|
-
|
|
1600
|
-
|
|
2335
|
+
* Tracks which residue the pointer is over and keeps the tooltip pinned to it.
|
|
2336
|
+
*
|
|
2337
|
+
* The tracked index also deduplicates pointer moves: the grid sees a move for
|
|
2338
|
+
* every pixel, but only the ones that cross into a different residue matter.
|
|
2339
|
+
*/
|
|
2340
|
+
function useHoveredResidue({ containerRef, sequenceWrapper }) {
|
|
2341
|
+
const tooltipRef = useRef(null);
|
|
2342
|
+
/** Index of the tracked residue, or -1 when the pointer is off the grid. */
|
|
2343
|
+
const seqIdxRef = useRef(-1);
|
|
2344
|
+
const hide = useCallback(() => {
|
|
2345
|
+
var _tooltipRef$current;
|
|
2346
|
+
return (_tooltipRef$current = tooltipRef.current) === null || _tooltipRef$current === void 0 ? void 0 : _tooltipRef$current.hide();
|
|
2347
|
+
}, []);
|
|
2348
|
+
const clear = useCallback(() => {
|
|
2349
|
+
var _tooltipRef$current2;
|
|
2350
|
+
if (seqIdxRef.current === -1) return false;
|
|
2351
|
+
seqIdxRef.current = -1;
|
|
2352
|
+
(_tooltipRef$current2 = tooltipRef.current) === null || _tooltipRef$current2 === void 0 || _tooltipRef$current2.hide();
|
|
2353
|
+
return true;
|
|
2354
|
+
}, []);
|
|
2355
|
+
const moveTo = useCallback((seqIdx, el) => {
|
|
2356
|
+
var _tooltipRef$current3, _tooltipRef$current4;
|
|
2357
|
+
if (seqIdxRef.current === seqIdx) return false;
|
|
2358
|
+
seqIdxRef.current = seqIdx;
|
|
2359
|
+
if (seqIdx < 0) (_tooltipRef$current3 = tooltipRef.current) === null || _tooltipRef$current3 === void 0 || _tooltipRef$current3.hide();
|
|
2360
|
+
else (_tooltipRef$current4 = tooltipRef.current) === null || _tooltipRef$current4 === void 0 || _tooltipRef$current4.show(el, sequenceWrapper.residueLabel(seqIdx));
|
|
2361
|
+
return true;
|
|
2362
|
+
}, [sequenceWrapper]);
|
|
2363
|
+
useEffect(() => {
|
|
2364
|
+
const scrollTarget = getScrollParent(containerRef.current);
|
|
2365
|
+
if (!scrollTarget) return;
|
|
2366
|
+
const handleScroll = () => clear();
|
|
2367
|
+
scrollTarget.addEventListener("scroll", handleScroll, { passive: true });
|
|
2368
|
+
return () => scrollTarget.removeEventListener("scroll", handleScroll);
|
|
2369
|
+
}, [clear, containerRef]);
|
|
2370
|
+
return useMemo(() => ({
|
|
2371
|
+
clear,
|
|
2372
|
+
hide,
|
|
2373
|
+
moveTo,
|
|
2374
|
+
tooltipRef
|
|
2375
|
+
}), [
|
|
2376
|
+
clear,
|
|
2377
|
+
hide,
|
|
2378
|
+
moveTo
|
|
2379
|
+
]);
|
|
2380
|
+
}
|
|
2381
|
+
//#endregion
|
|
2382
|
+
//#region src/core/ProteinStructureViewer/components/SequenceView/hooks/useLociDispatch.ts
|
|
2383
|
+
/**
|
|
2384
|
+
* Wraps a residue loci and the mouse state into a Mol* interaction event. An
|
|
2385
|
+
* `anchor` extends the loci to the range between it and `loci`, which is how a
|
|
2386
|
+
* drag across the sequence comes out as a contiguous span.
|
|
2387
|
+
*/
|
|
2388
|
+
function buildEvent(loci, buttons, button, modifiers, anchor) {
|
|
2389
|
+
const ev = {
|
|
2390
|
+
button,
|
|
2391
|
+
buttons,
|
|
2392
|
+
current: Representation.Loci.Empty,
|
|
2393
|
+
modifiers
|
|
2394
|
+
};
|
|
2395
|
+
if (loci === void 0 || StructureElement.Loci.isEmpty(loci)) return ev;
|
|
2396
|
+
ev.current = { loci: anchor ? extendToRange(loci, anchor) : loci };
|
|
2397
|
+
return ev;
|
|
2398
|
+
}
|
|
2399
|
+
/**
|
|
2400
|
+
* Reports the grid's hover and click to Mol*, on the same behaviors the 3D
|
|
2401
|
+
* view publishes to, so an interaction in either surface reaches the other.
|
|
1601
2402
|
*/
|
|
1602
|
-
|
|
1603
|
-
|
|
1604
|
-
|
|
1605
|
-
|
|
1606
|
-
|
|
1607
|
-
|
|
1608
|
-
|
|
1609
|
-
|
|
1610
|
-
|
|
1611
|
-
|
|
1612
|
-
|
|
1613
|
-
|
|
1614
|
-
|
|
1615
|
-
|
|
1616
|
-
|
|
1617
|
-
|
|
1618
|
-
|
|
1619
|
-
|
|
1620
|
-
|
|
1621
|
-
|
|
1622
|
-
|
|
1623
|
-
}
|
|
1624
|
-
`;
|
|
1625
|
-
}}
|
|
1626
|
-
`;
|
|
2403
|
+
function useLociDispatch() {
|
|
2404
|
+
const plugin = usePlugin();
|
|
2405
|
+
const hover = useCallback((loci, buttons, button, modifiers, anchor) => {
|
|
2406
|
+
plugin.behaviors.interaction.hover.next(buildEvent(loci, buttons, button, modifiers, anchor));
|
|
2407
|
+
}, [plugin]);
|
|
2408
|
+
const click = useCallback((loci, buttons, button, modifiers, anchor) => {
|
|
2409
|
+
plugin.behaviors.interaction.click.next(buildEvent(loci, buttons, button, modifiers, anchor));
|
|
2410
|
+
}, [plugin]);
|
|
2411
|
+
return useMemo(() => ({
|
|
2412
|
+
click,
|
|
2413
|
+
hover
|
|
2414
|
+
}), [click, hover]);
|
|
2415
|
+
}
|
|
2416
|
+
//#endregion
|
|
2417
|
+
//#region src/core/ProteinStructureViewer/components/SequenceView/hooks/useSequenceDrag.ts
|
|
2418
|
+
const SequenceDragContext = createContext({
|
|
2419
|
+
clearAnchor: () => void 0,
|
|
2420
|
+
getAnchor: () => void 0,
|
|
2421
|
+
setAnchor: () => void 0
|
|
2422
|
+
});
|
|
2423
|
+
const SequenceDragProvider = SequenceDragContext.Provider;
|
|
1627
2424
|
/**
|
|
1628
|
-
*
|
|
2425
|
+
* The anchor a drag across the sequence started from, shared by every chain's
|
|
2426
|
+
* grid.
|
|
1629
2427
|
*
|
|
1630
|
-
*
|
|
1631
|
-
*
|
|
1632
|
-
*
|
|
1633
|
-
*
|
|
1634
|
-
*
|
|
2428
|
+
* It has to live above the grids rather than inside one. A complex renders one
|
|
2429
|
+
* grid per chain, so a drag that begins on the target and ends on the binder
|
|
2430
|
+
* starts in one component and finishes in another; an anchor held by the grid
|
|
2431
|
+
* it started in is not there to be read by the grid it ends in, and the drag
|
|
2432
|
+
* would be reported as a plain click on whatever it landed on.
|
|
2433
|
+
*
|
|
2434
|
+
* Held in a ref rather than state: it changes on mouse-down and mouse-up, and
|
|
2435
|
+
* nothing renders from it, so re-rendering every residue in the panel twice per
|
|
2436
|
+
* drag would buy nothing.
|
|
1635
2437
|
*/
|
|
1636
|
-
|
|
1637
|
-
|
|
1638
|
-
|
|
1639
|
-
|
|
1640
|
-
|
|
1641
|
-
|
|
1642
|
-
|
|
1643
|
-
|
|
1644
|
-
|
|
1645
|
-
|
|
1646
|
-
|
|
1647
|
-
|
|
1648
|
-
|
|
1649
|
-
|
|
1650
|
-
|
|
1651
|
-
|
|
1652
|
-
|
|
1653
|
-
|
|
1654
|
-
|
|
1655
|
-
|
|
1656
|
-
|
|
1657
|
-
|
|
1658
|
-
|
|
1659
|
-
|
|
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
|
-
`;
|
|
2438
|
+
function useCreateSequenceDrag() {
|
|
2439
|
+
const anchorRef = useRef(void 0);
|
|
2440
|
+
const getAnchor = useCallback(() => anchorRef.current, []);
|
|
2441
|
+
const setAnchor = useCallback((anchor) => {
|
|
2442
|
+
anchorRef.current = anchor;
|
|
2443
|
+
}, []);
|
|
2444
|
+
const clearAnchor = useCallback(() => {
|
|
2445
|
+
anchorRef.current = void 0;
|
|
2446
|
+
}, []);
|
|
2447
|
+
return useMemo(() => ({
|
|
2448
|
+
clearAnchor,
|
|
2449
|
+
getAnchor,
|
|
2450
|
+
setAnchor
|
|
2451
|
+
}), [
|
|
2452
|
+
clearAnchor,
|
|
2453
|
+
getAnchor,
|
|
2454
|
+
setAnchor
|
|
2455
|
+
]);
|
|
2456
|
+
}
|
|
2457
|
+
function useSequenceDrag() {
|
|
2458
|
+
return useContext(SequenceDragContext);
|
|
2459
|
+
}
|
|
2460
|
+
//#endregion
|
|
2461
|
+
//#region src/core/ProteinStructureViewer/components/SequenceView/hooks/useResidueSelection.ts
|
|
1674
2462
|
/**
|
|
1675
|
-
*
|
|
1676
|
-
*
|
|
1677
|
-
* the
|
|
2463
|
+
* Turns a press and release on the grid into a selection: one residue when
|
|
2464
|
+
* both land on the same one, otherwise the contiguous range dragged across -
|
|
2465
|
+
* which the panel-level anchor lets reach into another chain's grid.
|
|
1678
2466
|
*/
|
|
1679
|
-
|
|
1680
|
-
|
|
1681
|
-
|
|
1682
|
-
|
|
1683
|
-
|
|
1684
|
-
|
|
1685
|
-
|
|
1686
|
-
|
|
1687
|
-
|
|
1688
|
-
|
|
1689
|
-
|
|
1690
|
-
|
|
1691
|
-
|
|
1692
|
-
|
|
2467
|
+
function useResidueSelection({ sequenceWrapper }) {
|
|
2468
|
+
const { clearAnchor, getAnchor, setAnchor } = useSequenceDrag();
|
|
2469
|
+
const { click } = useLociDispatch();
|
|
2470
|
+
const onMouseDown = (e) => {
|
|
2471
|
+
e.stopPropagation();
|
|
2472
|
+
setAnchor(getLoci(sequenceWrapper, readSeqIdx(e.target)));
|
|
2473
|
+
};
|
|
2474
|
+
const onMouseUp = (e) => {
|
|
2475
|
+
e.stopPropagation();
|
|
2476
|
+
const anchor = getAnchor();
|
|
2477
|
+
if (anchor === void 0) return;
|
|
2478
|
+
const loci = getLoci(sequenceWrapper, readSeqIdx(e.target));
|
|
2479
|
+
if (loci) {
|
|
2480
|
+
const dragged = !StructureElement.Loci.areEqual(anchor, loci);
|
|
2481
|
+
click(loci, getButtons(e.nativeEvent), getButton(e.nativeEvent), getModifiers(e.nativeEvent), dragged ? anchor : void 0);
|
|
2482
|
+
}
|
|
2483
|
+
clearAnchor();
|
|
2484
|
+
};
|
|
2485
|
+
return {
|
|
2486
|
+
onMouseDown,
|
|
2487
|
+
onMouseUp
|
|
2488
|
+
};
|
|
2489
|
+
}
|
|
2490
|
+
//#endregion
|
|
2491
|
+
//#region src/core/ProteinStructureViewer/components/SequenceView/hooks/useResiduePointer.ts
|
|
2492
|
+
/**
|
|
2493
|
+
* Everything the grid does with a pointer: hover on move, and the drag-to-range
|
|
2494
|
+
* selection delegated to `useResidueSelection`.
|
|
2495
|
+
*
|
|
2496
|
+
* Hover reaches the 3D view through a throttled queue, so that sweeping the
|
|
2497
|
+
* pointer across the grid does not ask Mol* to re-mark on every residue
|
|
2498
|
+
* crossed. A drag is exempt: its hover carries the growing range, so it goes
|
|
2499
|
+
* out immediately to keep the preview under the pointer.
|
|
2500
|
+
*/
|
|
2501
|
+
function useResiduePointer({ containerRef, sequenceWrapper }) {
|
|
2502
|
+
const { hover } = useLociDispatch();
|
|
2503
|
+
const { clear, hide, moveTo, tooltipRef } = useHoveredResidue({
|
|
2504
|
+
containerRef,
|
|
2505
|
+
sequenceWrapper
|
|
2506
|
+
});
|
|
2507
|
+
const { getAnchor } = useSequenceDrag();
|
|
2508
|
+
const { onMouseDown, onMouseUp } = useResidueSelection({ sequenceWrapper });
|
|
2509
|
+
const queueRef = useRef(null);
|
|
2510
|
+
if (queueRef.current === null) queueRef.current = new Subject();
|
|
2511
|
+
const queue = queueRef.current;
|
|
2512
|
+
useSubscribe(useMemo(() => queue.pipe(throttleTime(HOVER_THROTTLE_MS, void 0, {
|
|
2513
|
+
leading: true,
|
|
2514
|
+
trailing: true
|
|
2515
|
+
})), [queue]), (e) => {
|
|
2516
|
+
hover(getLoci(sequenceWrapper, e.seqIdx < 0 ? void 0 : e.seqIdx), e.buttons, e.button, e.modifiers, getAnchor());
|
|
2517
|
+
});
|
|
2518
|
+
const queueHover = (e, seqIdx) => queue.next({
|
|
2519
|
+
button: getButton(e.nativeEvent),
|
|
2520
|
+
buttons: getButtons(e.nativeEvent),
|
|
2521
|
+
modifiers: getModifiers(e.nativeEvent),
|
|
2522
|
+
seqIdx
|
|
2523
|
+
});
|
|
2524
|
+
/** Asks the 3D view to drop its hover, once, if the grid still holds one. */
|
|
2525
|
+
const releaseHover = (e) => {
|
|
2526
|
+
if (clear()) queueHover(e, -1);
|
|
2527
|
+
};
|
|
2528
|
+
const onContextMenu = (e) => {
|
|
2529
|
+
e.preventDefault();
|
|
2530
|
+
};
|
|
2531
|
+
const onMouseMove = (e) => {
|
|
2532
|
+
var _readSeqIdx;
|
|
2533
|
+
e.stopPropagation();
|
|
2534
|
+
const el = e.target;
|
|
2535
|
+
if (!el || !el.getAttribute) {
|
|
2536
|
+
releaseHover(e);
|
|
2537
|
+
return;
|
|
2538
|
+
}
|
|
2539
|
+
const seqIdx = (_readSeqIdx = readSeqIdx(el)) !== null && _readSeqIdx !== void 0 ? _readSeqIdx : -1;
|
|
2540
|
+
if (!moveTo(seqIdx, el)) return;
|
|
2541
|
+
const anchor = getAnchor();
|
|
2542
|
+
if (anchor === void 0) {
|
|
2543
|
+
queueHover(e, seqIdx);
|
|
2544
|
+
return;
|
|
2545
|
+
}
|
|
2546
|
+
hover(getLoci(sequenceWrapper, seqIdx), ButtonsType.Flag.None, ButtonsType.Flag.None, getModifiers(e.nativeEvent), anchor);
|
|
2547
|
+
};
|
|
2548
|
+
/**
|
|
2549
|
+
* Leaving one grid is not the end of a drag: on a complex the next chain's
|
|
2550
|
+
* grid is a separate element, so a drag from the target into the binder
|
|
2551
|
+
* leaves this one on its way. The anchor is therefore left alone here and
|
|
2552
|
+
* dropped by the release, or by the pointer leaving the panel altogether.
|
|
2553
|
+
*/
|
|
2554
|
+
const onMouseLeave = (e) => {
|
|
2555
|
+
e.stopPropagation();
|
|
2556
|
+
hide();
|
|
2557
|
+
releaseHover(e);
|
|
2558
|
+
};
|
|
2559
|
+
return {
|
|
2560
|
+
handlers: {
|
|
2561
|
+
onContextMenu,
|
|
2562
|
+
onMouseDown,
|
|
2563
|
+
onMouseLeave,
|
|
2564
|
+
onMouseMove,
|
|
2565
|
+
onMouseUp
|
|
2566
|
+
},
|
|
2567
|
+
tooltipRef
|
|
2568
|
+
};
|
|
2569
|
+
}
|
|
1693
2570
|
//#endregion
|
|
1694
2571
|
//#region src/core/ProteinStructureViewer/components/SequenceView/components/ResidueTooltip/index.tsx
|
|
1695
2572
|
var _getSpaces$m, _getSpaces;
|
|
@@ -1912,10 +2789,37 @@ function buildParams(state) {
|
|
|
1912
2789
|
structure: ParamDefinition.Select(structureOptions.options[0][0], structureOptions.options, { shortLabel: true })
|
|
1913
2790
|
};
|
|
1914
2791
|
}
|
|
1915
|
-
/**
|
|
2792
|
+
/**
|
|
2793
|
+
* The file's own name for a chain group, or `""` when the structure holds no
|
|
2794
|
+
* unit for it. Mol* groups its sequence panel by `chainGroupId`, but every
|
|
2795
|
+
* chain-level prop on the viewer is keyed by `auth_asym_id`, so the two have
|
|
2796
|
+
* to be bridged through the structure itself.
|
|
2797
|
+
*/
|
|
2798
|
+
function authAsymIdFor(structure, chainGroupId) {
|
|
2799
|
+
const location = StructureElement.Location.create(structure);
|
|
2800
|
+
for (const unit of structure.units) {
|
|
2801
|
+
if (unit.chainGroupId !== chainGroupId) continue;
|
|
2802
|
+
const element = unit.elements[0];
|
|
2803
|
+
if (element === void 0) continue;
|
|
2804
|
+
StructureElement.Location.set(location, structure, unit, element);
|
|
2805
|
+
return StructureProperties.chain.auth_asym_id(location);
|
|
2806
|
+
}
|
|
2807
|
+
return "";
|
|
2808
|
+
}
|
|
2809
|
+
/**
|
|
2810
|
+
* One entry per polymer chain, in Mol*'s entity / chain / operator order.
|
|
2811
|
+
*
|
|
2812
|
+
* Polymer entities only. The heteroatoms on a chain are separate entities, and
|
|
2813
|
+
* Mol* would hand back a caption and a grid for each - a myoglobin listing
|
|
2814
|
+
* "Chain A" and then two more headers, both reading "Chain A_1 [auth A]", one
|
|
2815
|
+
* holding the heme and one the hydroxide. They are drawn in the 3D view and
|
|
2816
|
+
* they are not sequence, and a caption per ligand offers a chain toggle for
|
|
2817
|
+
* something that is not a chain.
|
|
2818
|
+
*/
|
|
1916
2819
|
function buildEntries(structure, selection, _params) {
|
|
1917
2820
|
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({
|
|
2821
|
+
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({
|
|
2822
|
+
chainId: authAsymIdFor(structure, chainGroupId),
|
|
1919
2823
|
id: `${modelEntityId}:${chainGroupId}:${operatorKey}`,
|
|
1920
2824
|
label: cLabel,
|
|
1921
2825
|
wrapper: getSequenceWrapper({
|
|
@@ -1984,8 +2888,14 @@ function createSequenceView(viewSettings) {
|
|
|
1984
2888
|
return function SequenceView() {
|
|
1985
2889
|
const { mode, theme } = useMolstarTheme(viewSettings);
|
|
1986
2890
|
const backgroundColor = useViewSetting(viewSettings, (s) => s.sequenceViewerBackgroundColor);
|
|
2891
|
+
const hiddenChains = useViewSetting(viewSettings, (s) => s.hiddenChains);
|
|
2892
|
+
const onChainHover = useViewSetting(viewSettings, (s) => s.onChainHover);
|
|
2893
|
+
const onChainSelect = useViewSetting(viewSettings, (s) => s.onChainSelect);
|
|
2894
|
+
const onChainToggle = useViewSetting(viewSettings, (s) => s.onChainToggle);
|
|
2895
|
+
const selectedChains = useViewSetting(viewSettings, (s) => s.selectedChains);
|
|
1987
2896
|
const { entries, isEmpty, residueCount } = useSequenceWrappers();
|
|
1988
2897
|
const { copied, copySequence } = useCopySequence(entries);
|
|
2898
|
+
const drag = useCreateSequenceDrag();
|
|
1989
2899
|
if (isEmpty) return /* @__PURE__ */ jsx(ThemeProvider, {
|
|
1990
2900
|
theme,
|
|
1991
2901
|
children: /* @__PURE__ */ jsx(EmptyState, {
|
|
@@ -2016,16 +2926,33 @@ function createSequenceView(viewSettings) {
|
|
|
2016
2926
|
/* @__PURE__ */ jsxs(ResidueCount, { children: [/* @__PURE__ */ jsx(ResidueCountLabel, { children: "Residues" }), /* @__PURE__ */ jsx(ResidueCountValue, { children: residueCount })] })
|
|
2017
2927
|
] }), /* @__PURE__ */ jsx(SequenceScroller, {
|
|
2018
2928
|
backgroundColor,
|
|
2019
|
-
children: /* @__PURE__ */ jsx(
|
|
2020
|
-
|
|
2021
|
-
children:
|
|
2022
|
-
className: "msp-sequence-wrapper",
|
|
2023
|
-
|
|
2024
|
-
|
|
2025
|
-
|
|
2026
|
-
|
|
2027
|
-
|
|
2028
|
-
|
|
2929
|
+
children: /* @__PURE__ */ jsx(SequenceDragProvider, {
|
|
2930
|
+
value: drag,
|
|
2931
|
+
children: /* @__PURE__ */ jsx(SequenceScrollArea, {
|
|
2932
|
+
className: "msp-sequence msp-sequence-wrapper-non-empty",
|
|
2933
|
+
onMouseLeave: drag.clearAnchor,
|
|
2934
|
+
children: entries.map((s) => {
|
|
2935
|
+
var _hiddenChains$has, _selectedChains$has;
|
|
2936
|
+
const hidden = (_hiddenChains$has = hiddenChains === null || hiddenChains === void 0 ? void 0 : hiddenChains.has(s.chainId)) !== null && _hiddenChains$has !== void 0 ? _hiddenChains$has : false;
|
|
2937
|
+
const grid = typeof s.wrapper === "string" ? /* @__PURE__ */ jsx("div", {
|
|
2938
|
+
className: "msp-sequence-wrapper",
|
|
2939
|
+
children: s.wrapper
|
|
2940
|
+
}) : /* @__PURE__ */ jsx(Sequence, {
|
|
2941
|
+
chainLabel: showChainLabels ? s.label : void 0,
|
|
2942
|
+
residueColors,
|
|
2943
|
+
sequenceWrapper: s.wrapper
|
|
2944
|
+
});
|
|
2945
|
+
return /* @__PURE__ */ jsxs(Fragment, { children: [showChainLabels && /* @__PURE__ */ jsx(ChainHeader, {
|
|
2946
|
+
chainId: s.chainId,
|
|
2947
|
+
isHidden: hidden,
|
|
2948
|
+
isSelected: (_selectedChains$has = selectedChains === null || selectedChains === void 0 ? void 0 : selectedChains.has(s.chainId)) !== null && _selectedChains$has !== void 0 ? _selectedChains$has : false,
|
|
2949
|
+
label: s.label,
|
|
2950
|
+
onHover: onChainHover,
|
|
2951
|
+
onSelect: onChainSelect,
|
|
2952
|
+
onToggle: onChainToggle
|
|
2953
|
+
}), hidden ? /* @__PURE__ */ jsx(HiddenChainGroup, { children: grid }) : grid] }, s.id);
|
|
2954
|
+
})
|
|
2955
|
+
})
|
|
2029
2956
|
})
|
|
2030
2957
|
})]
|
|
2031
2958
|
})
|
|
@@ -2033,6 +2960,138 @@ function createSequenceView(viewSettings) {
|
|
|
2033
2960
|
};
|
|
2034
2961
|
}
|
|
2035
2962
|
//#endregion
|
|
2963
|
+
//#region src/core/ProteinStructureViewer/utils/axes.ts
|
|
2964
|
+
/**
|
|
2965
|
+
* The orientation axes widget, as Mol* parameterizes it.
|
|
2966
|
+
*
|
|
2967
|
+
* Shared rather than declared where it is used, because two different parts of
|
|
2968
|
+
* Mol* take the same shape: the live canvas takes it as
|
|
2969
|
+
* `camera.helper.axes`, and the screenshot helper takes it as its own `axes`,
|
|
2970
|
+
* so an image can carry the widget or leave it out independently of the view
|
|
2971
|
+
* it was captured from.
|
|
2972
|
+
*/
|
|
2973
|
+
const AXES_ON = {
|
|
2974
|
+
name: "on",
|
|
2975
|
+
params: {
|
|
2976
|
+
alpha: .51,
|
|
2977
|
+
colorX: 16711680,
|
|
2978
|
+
colorY: 32768,
|
|
2979
|
+
colorZ: 255,
|
|
2980
|
+
labelColorX: 8421504,
|
|
2981
|
+
labelColorY: 8421504,
|
|
2982
|
+
labelColorZ: 8421504,
|
|
2983
|
+
labelOpacity: 1,
|
|
2984
|
+
labelScale: .25,
|
|
2985
|
+
labelX: "X",
|
|
2986
|
+
labelY: "Y",
|
|
2987
|
+
labelZ: "Z",
|
|
2988
|
+
location: "bottom-left",
|
|
2989
|
+
locationOffsetX: 0,
|
|
2990
|
+
locationOffsetY: 0,
|
|
2991
|
+
originColor: 8421504,
|
|
2992
|
+
planeColorXY: 8421504,
|
|
2993
|
+
planeColorXZ: 8421504,
|
|
2994
|
+
planeColorYZ: 8421504,
|
|
2995
|
+
radiusScale: .075,
|
|
2996
|
+
scale: .15,
|
|
2997
|
+
showLabels: false,
|
|
2998
|
+
showPlanes: true
|
|
2999
|
+
}
|
|
3000
|
+
};
|
|
3001
|
+
const AXES_OFF = {
|
|
3002
|
+
name: "off",
|
|
3003
|
+
params: {}
|
|
3004
|
+
};
|
|
3005
|
+
//#endregion
|
|
3006
|
+
//#region src/core/ProteinStructureViewer/utils/color.ts
|
|
3007
|
+
/** Parses `#RRGGBB` (or `RRGGBB`) into a Mol* `Color`. */
|
|
3008
|
+
function parseHexColor(hex) {
|
|
3009
|
+
const h = hex.replace("#", "");
|
|
3010
|
+
return Color.fromRgb(parseInt(h.substring(0, 2), 16), parseInt(h.substring(2, 4), 16), parseInt(h.substring(4, 6), 16));
|
|
3011
|
+
}
|
|
3012
|
+
/**
|
|
3013
|
+
* Parses a theme color into a Mol* `Color`, falling back when the token is
|
|
3014
|
+
* missing or is a format Mol* cannot consume (theme values are hex in practice,
|
|
3015
|
+
* but the palette types allow any CSS color string).
|
|
3016
|
+
*/
|
|
3017
|
+
function themeColor(value, fallback) {
|
|
3018
|
+
const candidate = value === null || value === void 0 ? void 0 : value.trim();
|
|
3019
|
+
return parseHexColor(candidate !== void 0 && /^#?[0-9a-f]{6}$/i.test(candidate) ? candidate : fallback);
|
|
3020
|
+
}
|
|
3021
|
+
/**
|
|
3022
|
+
* Neutral fill for residues with no overlay value. Sits between the light and
|
|
3023
|
+
* dark backgrounds so unhighlighted geometry stays legible in both modes.
|
|
3024
|
+
*/
|
|
3025
|
+
function neutralResidueColor(mode) {
|
|
3026
|
+
const g = mode === "dark" ? 100 : 180;
|
|
3027
|
+
return Color.fromRgb(g, g, g);
|
|
3028
|
+
}
|
|
3029
|
+
//#endregion
|
|
3030
|
+
//#region src/core/ProteinStructureViewer/utils/screenshot.ts
|
|
3031
|
+
/**
|
|
3032
|
+
* Each resolution as the Mol* preset that produces it: 1280x720, 1920x1080,
|
|
3033
|
+
* 3840x2160, 7680x4320. Named here rather than given as dimensions so the
|
|
3034
|
+
* aspect stays Mol*'s to choose.
|
|
3035
|
+
*
|
|
3036
|
+
* Mol*'s own `viewport` preset - the canvas at its current size - is left out
|
|
3037
|
+
* deliberately: it makes the image depend on how big the viewer happens to be
|
|
3038
|
+
* on screen, which is not something a caller asking for "high" is asking for.
|
|
3039
|
+
*/
|
|
3040
|
+
const RESOLUTION_PRESETS = {
|
|
3041
|
+
high: "ultra-hd",
|
|
3042
|
+
low: "hd",
|
|
3043
|
+
maximum: "8k-ultra-hd",
|
|
3044
|
+
medium: "full-hd"
|
|
3045
|
+
};
|
|
3046
|
+
/** Painted behind the structure when a background is asked for but unreadable. */
|
|
3047
|
+
const FALLBACK_BACKGROUND = "#ffffff";
|
|
3048
|
+
/**
|
|
3049
|
+
* Downloads the structure as a PNG.
|
|
3050
|
+
*
|
|
3051
|
+
* Mol*'s screenshot helper renders its own pass rather than reading the canvas
|
|
3052
|
+
* back, so the image is drawn fresh at the requested size and carries its own
|
|
3053
|
+
* transparency and axes settings - none of which disturb the view on screen.
|
|
3054
|
+
*
|
|
3055
|
+
* A named background is the one exception. The helper only chooses between
|
|
3056
|
+
* transparent and whatever the renderer is already painting, so a color has to
|
|
3057
|
+
* be put on the canvas for the length of the capture and taken off afterwards.
|
|
3058
|
+
* `finally` is what guarantees the second half: leaving a figure's background
|
|
3059
|
+
* behind on the viewer would be a worse bug than a failed download.
|
|
3060
|
+
*/
|
|
3061
|
+
function downloadStructureImage(_x) {
|
|
3062
|
+
return _downloadStructureImage.apply(this, arguments);
|
|
3063
|
+
}
|
|
3064
|
+
function _downloadStructureImage() {
|
|
3065
|
+
_downloadStructureImage = _asyncToGenerator(function* (plugin, options = {}) {
|
|
3066
|
+
const helper = plugin.helpers.viewportScreenshot;
|
|
3067
|
+
if (!helper) return;
|
|
3068
|
+
const { backgroundColor, filename, resolution = "medium", showAxes } = options;
|
|
3069
|
+
const transparent = backgroundColor === void 0;
|
|
3070
|
+
helper.behaviors.values.next(_objectSpread2(_objectSpread2({}, helper.behaviors.values.value), {}, {
|
|
3071
|
+
axes: showAxes ? AXES_ON : AXES_OFF,
|
|
3072
|
+
format: {
|
|
3073
|
+
name: "png",
|
|
3074
|
+
params: {}
|
|
3075
|
+
},
|
|
3076
|
+
resolution: {
|
|
3077
|
+
name: RESOLUTION_PRESETS[resolution],
|
|
3078
|
+
params: {}
|
|
3079
|
+
},
|
|
3080
|
+
transparent
|
|
3081
|
+
}));
|
|
3082
|
+
const canvas3d = plugin.canvas3d;
|
|
3083
|
+
const painted = canvas3d === null || canvas3d === void 0 ? void 0 : canvas3d.props.renderer.backgroundColor;
|
|
3084
|
+
const overrideBackground = !transparent && canvas3d !== void 0;
|
|
3085
|
+
if (overrideBackground) canvas3d === null || canvas3d === void 0 || canvas3d.setProps({ renderer: { backgroundColor: themeColor(backgroundColor, FALLBACK_BACKGROUND) } });
|
|
3086
|
+
try {
|
|
3087
|
+
yield helper.download(filename);
|
|
3088
|
+
} finally {
|
|
3089
|
+
if (overrideBackground && painted !== void 0) canvas3d === null || canvas3d === void 0 || canvas3d.setProps({ renderer: { backgroundColor: painted } });
|
|
3090
|
+
}
|
|
3091
|
+
});
|
|
3092
|
+
return _downloadStructureImage.apply(this, arguments);
|
|
3093
|
+
}
|
|
3094
|
+
//#endregion
|
|
2036
3095
|
//#region src/core/ProteinStructureViewer/components/Viewport/constants.ts
|
|
2037
3096
|
/**
|
|
2038
3097
|
* Fraction of the bounding sphere radius within which the camera still counts
|
|
@@ -2050,32 +3109,6 @@ function isZoomedOffDefault(canvas3d) {
|
|
|
2050
3109
|
return Math.abs(state.radius - radius) > tolerance || Vec3.distance(state.target, center) > tolerance;
|
|
2051
3110
|
}
|
|
2052
3111
|
//#endregion
|
|
2053
|
-
//#region \0@oxc-project+runtime@0.134.0/helpers/esm/asyncToGenerator.js
|
|
2054
|
-
function asyncGeneratorStep(n, t, e, r, o, a, c) {
|
|
2055
|
-
try {
|
|
2056
|
-
var i = n[a](c), u = i.value;
|
|
2057
|
-
} catch (n) {
|
|
2058
|
-
e(n);
|
|
2059
|
-
return;
|
|
2060
|
-
}
|
|
2061
|
-
i.done ? t(u) : Promise.resolve(u).then(r, o);
|
|
2062
|
-
}
|
|
2063
|
-
function _asyncToGenerator(n) {
|
|
2064
|
-
return function() {
|
|
2065
|
-
var t = this, e = arguments;
|
|
2066
|
-
return new Promise(function(r, o) {
|
|
2067
|
-
var a = n.apply(t, e);
|
|
2068
|
-
function _next(n) {
|
|
2069
|
-
asyncGeneratorStep(a, r, o, _next, _throw, "next", n);
|
|
2070
|
-
}
|
|
2071
|
-
function _throw(n) {
|
|
2072
|
-
asyncGeneratorStep(a, r, o, _next, _throw, "throw", n);
|
|
2073
|
-
}
|
|
2074
|
-
_next(void 0);
|
|
2075
|
-
});
|
|
2076
|
-
};
|
|
2077
|
-
}
|
|
2078
|
-
//#endregion
|
|
2079
3112
|
//#region src/core/ProteinStructureViewer/components/Viewport/hooks/useCameraReset.ts
|
|
2080
3113
|
/**
|
|
2081
3114
|
* Tracks whether the camera has moved off the default view, and puts it back.
|
|
@@ -2176,16 +3209,24 @@ function useCameraReset() {
|
|
|
2176
3209
|
/**
|
|
2177
3210
|
* Pinned to the lower-left of the viewport, clear of the sequence panel below
|
|
2178
3211
|
* and the axes widget in the corner.
|
|
3212
|
+
*
|
|
3213
|
+
* Anchored by its bottom edge, so the buttons stack upwards: the last one
|
|
3214
|
+
* stays put where a reader last saw it, and an earlier one appearing or going
|
|
3215
|
+
* does not move the rest. Reset comes first in the markup and so sits above
|
|
3216
|
+
* capture.
|
|
2179
3217
|
*/
|
|
2180
|
-
const
|
|
3218
|
+
const ViewportButtonStack = styled("div")`
|
|
2181
3219
|
position: absolute;
|
|
2182
3220
|
bottom: 48px;
|
|
2183
3221
|
z-index: 10;
|
|
3222
|
+
display: flex;
|
|
3223
|
+
flex-direction: column;
|
|
2184
3224
|
|
|
2185
3225
|
${(props) => {
|
|
2186
3226
|
const spaces = getSpaces(props);
|
|
2187
3227
|
return `
|
|
2188
3228
|
left: ${spaces === null || spaces === void 0 ? void 0 : spaces.m}px;
|
|
3229
|
+
gap: ${spaces === null || spaces === void 0 ? void 0 : spaces.xxs}px;
|
|
2189
3230
|
`;
|
|
2190
3231
|
}}
|
|
2191
3232
|
`;
|
|
@@ -2203,8 +3244,30 @@ const ResetCameraSlot = styled("div")`
|
|
|
2203
3244
|
*/
|
|
2204
3245
|
function createViewportView(viewSettings) {
|
|
2205
3246
|
return function ViewportWithReset() {
|
|
3247
|
+
const plugin = usePlugin();
|
|
2206
3248
|
const { theme } = useMolstarTheme(viewSettings);
|
|
2207
3249
|
const { cameraChanged, resetCamera } = useCameraReset();
|
|
3250
|
+
const showAxes = useViewSetting(viewSettings, (s) => {
|
|
3251
|
+
var _s$showAxes;
|
|
3252
|
+
return (_s$showAxes = s.showAxes) !== null && _s$showAxes !== void 0 ? _s$showAxes : true;
|
|
3253
|
+
});
|
|
3254
|
+
const download = useViewSetting(viewSettings, (s) => s.download);
|
|
3255
|
+
/**
|
|
3256
|
+
* Disabled while a capture is in flight. A high resolution takes long
|
|
3257
|
+
* enough to click twice through, and each click renders its own pass.
|
|
3258
|
+
*/
|
|
3259
|
+
const [downloading, setDownloading] = useState(false);
|
|
3260
|
+
const captureImage = useCallback(_asyncToGenerator(function* () {
|
|
3261
|
+
if (!download) return;
|
|
3262
|
+
setDownloading(true);
|
|
3263
|
+
try {
|
|
3264
|
+
yield downloadStructureImage(plugin, download);
|
|
3265
|
+
} catch (error) {
|
|
3266
|
+
console.error("Failed to download the structure image:", error);
|
|
3267
|
+
} finally {
|
|
3268
|
+
setDownloading(false);
|
|
3269
|
+
}
|
|
3270
|
+
}), [download, plugin]);
|
|
2208
3271
|
return /* @__PURE__ */ jsxs(Fragment$1, { children: [
|
|
2209
3272
|
/* @__PURE__ */ jsx(Viewport, {}),
|
|
2210
3273
|
/* @__PURE__ */ jsx("div", {
|
|
@@ -2213,18 +3276,37 @@ function createViewportView(viewSettings) {
|
|
|
2213
3276
|
}),
|
|
2214
3277
|
/* @__PURE__ */ jsx(ThemeProvider, {
|
|
2215
3278
|
theme,
|
|
2216
|
-
children: /* @__PURE__ */ jsx(
|
|
2217
|
-
hidden: !cameraChanged,
|
|
2218
|
-
children: /* @__PURE__ */ jsx(
|
|
2219
|
-
|
|
2220
|
-
|
|
3279
|
+
children: /* @__PURE__ */ jsxs(ViewportButtonStack, { children: [/* @__PURE__ */ jsx("div", {
|
|
3280
|
+
hidden: !showAxes || !cameraChanged,
|
|
3281
|
+
children: /* @__PURE__ */ jsx(Tooltip, {
|
|
3282
|
+
arrow: true,
|
|
3283
|
+
placement: "right",
|
|
2221
3284
|
title: "Reset camera",
|
|
3285
|
+
textAlign: "left",
|
|
3286
|
+
children: /* @__PURE__ */ jsx(Button, {
|
|
3287
|
+
"aria-label": "Reset camera",
|
|
3288
|
+
onClick: resetCamera,
|
|
3289
|
+
sdsStyle: "minimal",
|
|
3290
|
+
sdsType: "secondary",
|
|
3291
|
+
size: "medium",
|
|
3292
|
+
children: /* @__PURE__ */ jsx(ArrowCounterClockwiseIcon, {})
|
|
3293
|
+
})
|
|
3294
|
+
})
|
|
3295
|
+
}), download && /* @__PURE__ */ jsx(Tooltip, {
|
|
3296
|
+
arrow: true,
|
|
3297
|
+
placement: "right",
|
|
3298
|
+
title: "Download image",
|
|
3299
|
+
textAlign: "left",
|
|
3300
|
+
children: /* @__PURE__ */ jsx(Button, {
|
|
3301
|
+
"aria-label": "Download image of the structure",
|
|
3302
|
+
disabled: downloading,
|
|
3303
|
+
onClick: captureImage,
|
|
2222
3304
|
sdsStyle: "minimal",
|
|
2223
3305
|
sdsType: "secondary",
|
|
2224
3306
|
size: "medium",
|
|
2225
|
-
children: /* @__PURE__ */ jsx(
|
|
3307
|
+
children: /* @__PURE__ */ jsx(ApertureIcon, {})
|
|
2226
3308
|
})
|
|
2227
|
-
})
|
|
3309
|
+
})] })
|
|
2228
3310
|
})
|
|
2229
3311
|
] });
|
|
2230
3312
|
};
|
|
@@ -2283,6 +3365,25 @@ function focusResidue(plugin, loci) {
|
|
|
2283
3365
|
return clipRatio;
|
|
2284
3366
|
}
|
|
2285
3367
|
/**
|
|
3368
|
+
* Frames the camera on a loci without cropping anything around it.
|
|
3369
|
+
*
|
|
3370
|
+
* The counterpart to `focusResidue` for something meant to be read in context
|
|
3371
|
+
* rather than peeled down to: the camera fits what was selected, and the depth
|
|
3372
|
+
* clip is left open to the whole scene, so the rest of the structure stays on
|
|
3373
|
+
* screen. A selected chain is shown by dimming the chains around it, and they
|
|
3374
|
+
* have to be there to be dimmed.
|
|
3375
|
+
*/
|
|
3376
|
+
function frameLoci(plugin, loci) {
|
|
3377
|
+
var _plugin$canvas3d2;
|
|
3378
|
+
const camera = (_plugin$canvas3d2 = plugin.canvas3d) === null || _plugin$canvas3d2 === void 0 ? void 0 : _plugin$canvas3d2.camera;
|
|
3379
|
+
if (!camera) return;
|
|
3380
|
+
const sphere = Loci.getBoundingSphere(loci);
|
|
3381
|
+
if (!sphere) return;
|
|
3382
|
+
const framingRadius = Math.max(sphere.radius + FOCUS_EXTRA_RADIUS, FOCUS_MIN_RADIUS);
|
|
3383
|
+
const snapshot = camera.getFocus(sphere.center, framingRadius);
|
|
3384
|
+
camera.setState(_objectSpread2(_objectSpread2({}, snapshot), {}, { radius: camera.state.radiusMax }), FOCUS_DURATION_MS);
|
|
3385
|
+
}
|
|
3386
|
+
/**
|
|
2286
3387
|
* Keeps the depth clip in sync with the zoom while a residue is focused.
|
|
2287
3388
|
*
|
|
2288
3389
|
* Mol*'s trackball zoom moves the camera without touching the clip radius, so
|
|
@@ -2292,49 +3393,302 @@ function focusResidue(plugin, loci) {
|
|
|
2292
3393
|
* camera is mid-transition, so it does not fight the focus animation.
|
|
2293
3394
|
*/
|
|
2294
3395
|
function syncClipToZoom(plugin, getClipRatio) {
|
|
2295
|
-
var _plugin$
|
|
2296
|
-
const camera = (_plugin$
|
|
3396
|
+
var _plugin$canvas3d3;
|
|
3397
|
+
const camera = (_plugin$canvas3d3 = plugin.canvas3d) === null || _plugin$canvas3d3 === void 0 ? void 0 : _plugin$canvas3d3.camera;
|
|
2297
3398
|
const clipRatio = getClipRatio();
|
|
2298
3399
|
if (!camera || clipRatio === null || camera.transition.inTransition) return;
|
|
2299
3400
|
const radius = clipRadiusForDistance(Vec3.distance(camera.state.position, camera.state.target), clipRatio, camera.state.radiusMax);
|
|
2300
3401
|
if (Math.abs(camera.state.radius - radius) > CLIP_EPSILON) {
|
|
2301
|
-
var _plugin$
|
|
3402
|
+
var _plugin$canvas3d4;
|
|
2302
3403
|
camera.setState({ radius });
|
|
2303
|
-
(_plugin$
|
|
3404
|
+
(_plugin$canvas3d4 = plugin.canvas3d) === null || _plugin$canvas3d4 === void 0 || _plugin$canvas3d4.requestDraw();
|
|
2304
3405
|
}
|
|
2305
3406
|
}
|
|
2306
3407
|
//#endregion
|
|
2307
|
-
//#region src/core/ProteinStructureViewer/utils/
|
|
3408
|
+
//#region src/core/ProteinStructureViewer/utils/chains.ts
|
|
2308
3409
|
/**
|
|
2309
|
-
*
|
|
2310
|
-
*
|
|
3410
|
+
* The polymer of one chain, as named in the file. What each chain's cartoon is
|
|
3411
|
+
* built from, and so what makes a chain a thing Mol* can hide on its own.
|
|
2311
3412
|
*
|
|
2312
|
-
*
|
|
2313
|
-
*
|
|
2314
|
-
*
|
|
2315
|
-
*
|
|
2316
|
-
*
|
|
3413
|
+
* Paired with `chainLigandExpression`: between them they cover everything on a
|
|
3414
|
+
* chain the viewer draws, split by what it draws it as. The polymer
|
|
3415
|
+
* restriction is the one Mol*'s `polymer-cartoon` preset applied, and is what
|
|
3416
|
+
* keeps a heme from being handed to a representation that can only trace a
|
|
3417
|
+
* backbone.
|
|
2317
3418
|
*/
|
|
2318
|
-
function
|
|
2319
|
-
|
|
2320
|
-
|
|
2321
|
-
|
|
2322
|
-
|
|
3419
|
+
function chainPolymerExpression(chainId) {
|
|
3420
|
+
return MolScriptBuilder.struct.generator.atomGroups({
|
|
3421
|
+
"chain-test": MolScriptBuilder.core.rel.eq([MolScriptBuilder.ammp("auth_asym_id"), chainId]),
|
|
3422
|
+
"entity-test": MolScriptBuilder.core.rel.eq([MolScriptBuilder.ammp("entityType"), "polymer"])
|
|
3423
|
+
});
|
|
3424
|
+
}
|
|
3425
|
+
/**
|
|
3426
|
+
* Bonds worth following out of a ligand: the ones holding it to the protein.
|
|
3427
|
+
*
|
|
3428
|
+
* Mol*'s own pair, and metallic coordination is the half that matters most -
|
|
3429
|
+
* a heme's iron is held to its histidine by a coordination bond and not a
|
|
3430
|
+
* covalent one, so covalent alone would leave every metalloprotein's cofactor
|
|
3431
|
+
* looking dropped in rather than bound.
|
|
3432
|
+
*/
|
|
3433
|
+
const CONNECTING_BOND = MolScriptBuilder.core.flags.hasAny([MolScriptBuilder.struct.bondProperty.flags(), MolScriptBuilder.core.type.bitflags([BondType.fromNames(["covalent", "metal-coordination"])])]);
|
|
3434
|
+
/**
|
|
3435
|
+
* The heteroatoms of one chain - ligands, ions, glycans, lipids - along with
|
|
3436
|
+
* the residues holding them, which is what its ball-and-stick is built from.
|
|
3437
|
+
*
|
|
3438
|
+
* `non-polymer` is the one entity type a PDB's HETATM records land under,
|
|
3439
|
+
* ligands and ions alike, so there is nothing finer to test here: the
|
|
3440
|
+
* distinction Mol*'s presets draw between their `ligand`, `ion` and `lipid`
|
|
3441
|
+
* components is a residue-name lookup made to give each a slightly different
|
|
3442
|
+
* style, and all three are sticks. `branched` is the separate type glycans
|
|
3443
|
+
* arrive as.
|
|
3444
|
+
*
|
|
3445
|
+
* Water is the third type and is left out of the seed. Every solvent molecule
|
|
3446
|
+
* drawn as sticks buries the structure they surround, which is why Mol* draws
|
|
3447
|
+
* them at 60% alpha rather than plain, and none of them is what "show the
|
|
3448
|
+
* ligands" asks for.
|
|
3449
|
+
*
|
|
3450
|
+
* One layer of bonds out from there, taken as whole residues, is what brings
|
|
3451
|
+
* the binding residue along - myoglobin's His93, say. Without it the heme
|
|
3452
|
+
* floats unattached in the middle of a cartoon it is visibly bonded to, and
|
|
3453
|
+
* the bond drawn to its iron ends in mid-air. One layer and no more: the
|
|
3454
|
+
* residue that holds the ligand, not that residue's own neighbours.
|
|
3455
|
+
*
|
|
3456
|
+
* Intersected back with the chain, so everything a chain is drawn with belongs
|
|
3457
|
+
* to that chain. A ligand bonded across an interface would otherwise leave the
|
|
3458
|
+
* partner chain's residue in this chain's component, somewhere hiding the
|
|
3459
|
+
* partner chain could not reach.
|
|
3460
|
+
*/
|
|
3461
|
+
function chainLigandExpression(chainId) {
|
|
3462
|
+
const onThisChain = MolScriptBuilder.core.rel.eq([MolScriptBuilder.ammp("auth_asym_id"), chainId]);
|
|
3463
|
+
return MolScriptBuilder.struct.modifier.union([MolScriptBuilder.struct.modifier.intersectBy({
|
|
3464
|
+
0: MolScriptBuilder.struct.modifier.includeConnected({
|
|
3465
|
+
0: MolScriptBuilder.struct.generator.atomGroups({
|
|
3466
|
+
"chain-test": onThisChain,
|
|
3467
|
+
"entity-test": MolScriptBuilder.core.set.has([MolScriptBuilder.set("non-polymer", "branched"), MolScriptBuilder.ammp("entityType")])
|
|
3468
|
+
}),
|
|
3469
|
+
"as-whole-residues": true,
|
|
3470
|
+
"bond-test": CONNECTING_BOND,
|
|
3471
|
+
"layer-count": 1
|
|
3472
|
+
}),
|
|
3473
|
+
by: MolScriptBuilder.struct.generator.atomGroups({ "chain-test": onThisChain })
|
|
3474
|
+
})]);
|
|
3475
|
+
}
|
|
3476
|
+
/**
|
|
3477
|
+
* Matches how the sequence panel captions its chains, which reaches the same
|
|
3478
|
+
* label through Mol*'s own `getChainOptions`. Deriving it the same way is what
|
|
3479
|
+
* keeps a chain from going by one name in the legend and another in the panel.
|
|
3480
|
+
*/
|
|
3481
|
+
const CHAIN_LABEL_OPTIONS = {
|
|
3482
|
+
granularity: "chain",
|
|
3483
|
+
hidePrefix: true,
|
|
3484
|
+
htmlStyling: false
|
|
3485
|
+
};
|
|
3486
|
+
/**
|
|
3487
|
+
* Reads the chains of a structure and the polymer residues on each.
|
|
3488
|
+
*
|
|
3489
|
+
* Residue indices are Mol*'s residue keys, counting residues in file order
|
|
3490
|
+
* across the whole structure, so what is reported here addresses the same
|
|
3491
|
+
* residues as `plddt`, `residueOverlay` and `selection`.
|
|
3492
|
+
*
|
|
3493
|
+
* Heteroatoms are drawn (see `chainLigandExpression`) but are not counted
|
|
3494
|
+
* here. A heme is a residue to the file and not to a reader: it is no part of
|
|
3495
|
+
* the sequence the panel lists, and averaging a confidence score over it would
|
|
3496
|
+
* divide by a residue that has none.
|
|
3497
|
+
*
|
|
3498
|
+
* Residues are gathered into a set rather than inferred from the ends: a chain
|
|
3499
|
+
* carrying several symmetry operators repeats each of its residues once per
|
|
3500
|
+
* operator, and a structure whose chains interleave leaves a chain's indices
|
|
3501
|
+
* non-contiguous. Neither is what a predicted complex looks like, but a range
|
|
3502
|
+
* would misread both.
|
|
3503
|
+
*/
|
|
3504
|
+
function scanChains(structure) {
|
|
3505
|
+
const accumulators = /* @__PURE__ */ new Map();
|
|
3506
|
+
const location = StructureElement.Location.create(structure);
|
|
3507
|
+
for (const unit of structure.units) {
|
|
3508
|
+
location.unit = unit;
|
|
3509
|
+
for (let i = 0; i < unit.elements.length; i++) {
|
|
3510
|
+
location.element = unit.elements[i];
|
|
3511
|
+
const chainId = StructureProperties.chain.auth_asym_id(location);
|
|
3512
|
+
let chain = accumulators.get(chainId);
|
|
3513
|
+
if (!chain) {
|
|
3514
|
+
chain = {
|
|
3515
|
+
chainId,
|
|
3516
|
+
label: elementLabel(location, CHAIN_LABEL_OPTIONS),
|
|
3517
|
+
residues: /* @__PURE__ */ new Set()
|
|
3518
|
+
};
|
|
3519
|
+
accumulators.set(chainId, chain);
|
|
3520
|
+
}
|
|
3521
|
+
if (StructureProperties.entity.type(location) !== "polymer") continue;
|
|
3522
|
+
chain.residues.add(StructureProperties.residue.key(location));
|
|
3523
|
+
}
|
|
3524
|
+
}
|
|
3525
|
+
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) => {
|
|
3526
|
+
var _a$residues$, _b$residues$;
|
|
3527
|
+
return ((_a$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);
|
|
3528
|
+
});
|
|
2323
3529
|
return {
|
|
2324
|
-
|
|
2325
|
-
|
|
2326
|
-
|
|
2327
|
-
|
|
2328
|
-
|
|
3530
|
+
chainLabels: new Map([...accumulators.values()].map(({ chainId, label }) => [chainId, label])),
|
|
3531
|
+
chains: ordered.map(({ chainId, label, residues }) => {
|
|
3532
|
+
var _residues, _residues$;
|
|
3533
|
+
return {
|
|
3534
|
+
chainId,
|
|
3535
|
+
endIndex: (_residues = residues[residues.length - 1]) !== null && _residues !== void 0 ? _residues : 0,
|
|
3536
|
+
label,
|
|
3537
|
+
residueCount: residues.length,
|
|
3538
|
+
startIndex: (_residues$ = residues[0]) !== null && _residues$ !== void 0 ? _residues$ : 0
|
|
3539
|
+
};
|
|
3540
|
+
}),
|
|
3541
|
+
residuesByChain: new Map(ordered.map(({ chainId, residues }) => [chainId, residues]))
|
|
2329
3542
|
};
|
|
2330
3543
|
}
|
|
3544
|
+
/** True when the two lists name the same chains, in the same order. */
|
|
3545
|
+
function chainsEqual(a, b) {
|
|
3546
|
+
return a.length === b.length && a.every((chain, i) => {
|
|
3547
|
+
const other = b[i];
|
|
3548
|
+
return other !== void 0 && chain.chainId === other.chainId && chain.startIndex === other.startIndex && chain.endIndex === other.endIndex && chain.residueCount === other.residueCount;
|
|
3549
|
+
});
|
|
3550
|
+
}
|
|
3551
|
+
//#endregion
|
|
3552
|
+
//#region src/core/ProteinStructureViewer/utils/molstarSpec.ts
|
|
2331
3553
|
/**
|
|
2332
|
-
*
|
|
2333
|
-
*
|
|
2334
|
-
*
|
|
3554
|
+
* The spec's list-valued keys. These are appended rather than merged: Mol*
|
|
3555
|
+
* reads them as collections, so a consumer's entries join the viewer's instead
|
|
3556
|
+
* of replacing them.
|
|
3557
|
+
*
|
|
3558
|
+
* `config` is the one where order carries meaning - Mol* folds the list into a
|
|
3559
|
+
* Map in order, so a later entry overwrites an earlier one, and appending is
|
|
3560
|
+
* what lets a consumer override a setting the viewer chose.
|
|
2335
3561
|
*/
|
|
2336
|
-
|
|
2337
|
-
|
|
3562
|
+
const LIST_KEYS = [
|
|
3563
|
+
"actions",
|
|
3564
|
+
"animations",
|
|
3565
|
+
"behaviors",
|
|
3566
|
+
"config",
|
|
3567
|
+
"customFormats",
|
|
3568
|
+
"customParamEditors"
|
|
3569
|
+
];
|
|
3570
|
+
/**
|
|
3571
|
+
* Whether a value should be merged into rather than replaced.
|
|
3572
|
+
*
|
|
3573
|
+
* Only object literals qualify. Arrays are collections, and the spec is full
|
|
3574
|
+
* of React components and Mol* class instances, all of which are values in
|
|
3575
|
+
* their own right - merging into one would take it apart.
|
|
3576
|
+
*/
|
|
3577
|
+
function isPlainObject(value) {
|
|
3578
|
+
if (typeof value !== "object" || value === null || Array.isArray(value)) return false;
|
|
3579
|
+
const proto = Object.getPrototypeOf(value);
|
|
3580
|
+
return proto === Object.prototype || proto === null;
|
|
3581
|
+
}
|
|
3582
|
+
function deepMerge(base, override) {
|
|
3583
|
+
if (!isPlainObject(base) || !isPlainObject(override)) return override;
|
|
3584
|
+
const merged = _objectSpread2({}, base);
|
|
3585
|
+
for (const [key, value] of Object.entries(override)) merged[key] = key in base ? deepMerge(base[key], value) : value;
|
|
3586
|
+
return merged;
|
|
3587
|
+
}
|
|
3588
|
+
function withoutLists(spec) {
|
|
3589
|
+
const rest = _objectSpread2({}, spec);
|
|
3590
|
+
for (const key of LIST_KEYS) delete rest[key];
|
|
3591
|
+
return rest;
|
|
3592
|
+
}
|
|
3593
|
+
/**
|
|
3594
|
+
* Lays a consumer's Mol* spec over the viewer's own.
|
|
3595
|
+
*
|
|
3596
|
+
* The viewer builds a spec of its own - the sequence panel and viewport it
|
|
3597
|
+
* renders, the controls it hides, the behaviors it drops - and this is how a
|
|
3598
|
+
* consumer reaches the rest of Mol* without the viewer having to grow a prop
|
|
3599
|
+
* per setting. Anything the consumer names wins, so `canvas3d.renderer` or a
|
|
3600
|
+
* `PluginConfig` item can be set to something other than the default the
|
|
3601
|
+
* viewer picked.
|
|
3602
|
+
*
|
|
3603
|
+
* The one thing it cannot do is take something away: `behaviors` is appended
|
|
3604
|
+
* to, so a behavior the viewer removed - Mol*'s click-to-zoom camera - stays
|
|
3605
|
+
* removed, and one the viewer kept cannot be dropped.
|
|
3606
|
+
*/
|
|
3607
|
+
function mergeMolstarSpec(base, override) {
|
|
3608
|
+
if (!override) return base;
|
|
3609
|
+
const merged = deepMerge(withoutLists(base), withoutLists(override));
|
|
3610
|
+
for (const key of LIST_KEYS) {
|
|
3611
|
+
var _base, _override;
|
|
3612
|
+
const ours = (_base = base[key]) !== null && _base !== void 0 ? _base : [];
|
|
3613
|
+
const theirs = (_override = override[key]) !== null && _override !== void 0 ? _override : [];
|
|
3614
|
+
if (ours.length > 0 || theirs.length > 0) merged[key] = [...ours, ...theirs];
|
|
3615
|
+
}
|
|
3616
|
+
return merged;
|
|
3617
|
+
}
|
|
3618
|
+
//#endregion
|
|
3619
|
+
//#region src/core/ProteinStructureViewer/utils/structureFormat.ts
|
|
3620
|
+
/** How much of the file to inspect when guessing the format. */
|
|
3621
|
+
const DETECT_SAMPLE = 16384;
|
|
3622
|
+
/**
|
|
3623
|
+
* Infers whether `text` is PDB or mmCIF (PDBx).
|
|
3624
|
+
*
|
|
3625
|
+
* mmCIF documents start with a `data_` block and name their coordinates
|
|
3626
|
+
* `_atom_site.`. PDB never does either, so either marker is enough. A leading
|
|
3627
|
+
* comment (`# ...`) before `data_` is still mmCIF.
|
|
3628
|
+
*/
|
|
3629
|
+
function detectStructureFormat(text) {
|
|
3630
|
+
const sample = text.slice(0, DETECT_SAMPLE);
|
|
3631
|
+
if (/(?:^|\n)\s*data_/.test(sample) || /_atom_site\./.test(sample)) return "mmcif";
|
|
3632
|
+
return "pdb";
|
|
3633
|
+
}
|
|
3634
|
+
//#endregion
|
|
3635
|
+
//#region src/core/ProteinStructureViewer/utils/chainColorTheme.ts
|
|
3636
|
+
/** Mol* color theme name under which per-chain coloring is registered. */
|
|
3637
|
+
const CHAIN_COLOR_THEME_NAME = "chain-color";
|
|
3638
|
+
/** Painted for a chain with no color assigned, or one assigned a bad value. */
|
|
3639
|
+
const DEFAULT_CHAIN_COLOR_HEX = "#808080";
|
|
3640
|
+
const DEFAULT_CHAIN_COLOR = Color.fromRgb(128, 128, 128);
|
|
3641
|
+
/**
|
|
3642
|
+
* Builds a Mol* color theme that paints each chain its own color.
|
|
3643
|
+
*
|
|
3644
|
+
* This stands in for Mol*'s built-in `chain-id` theme, which picks its own
|
|
3645
|
+
* colors from a palette we cannot read back. Owning the assignment is what
|
|
3646
|
+
* lets the chain legend show a swatch that matches the structure, rather than
|
|
3647
|
+
* a key for colors it has to guess at.
|
|
3648
|
+
*
|
|
3649
|
+
* Created per plugin instance, and its state read live inside `color()`, for
|
|
3650
|
+
* the same reasons as the residue value theme beside it: several viewers can
|
|
3651
|
+
* color chains differently on one page, and recoloring does not rebuild the
|
|
3652
|
+
* structure.
|
|
3653
|
+
*/
|
|
3654
|
+
function createChainColorTheme() {
|
|
3655
|
+
const state = {
|
|
3656
|
+
colors: /* @__PURE__ */ new Map(),
|
|
3657
|
+
version: 0
|
|
3658
|
+
};
|
|
3659
|
+
const provider = {
|
|
3660
|
+
category: "chain property",
|
|
3661
|
+
defaultValues: {},
|
|
3662
|
+
factory() {
|
|
3663
|
+
const { colors } = state;
|
|
3664
|
+
const parsed = /* @__PURE__ */ new Map();
|
|
3665
|
+
for (const [chainId, hex] of colors) parsed.set(chainId, themeColor(hex, DEFAULT_CHAIN_COLOR_HEX));
|
|
3666
|
+
return {
|
|
3667
|
+
color(location) {
|
|
3668
|
+
var _parsed$get;
|
|
3669
|
+
if (!StructureElement.Location.is(location)) return DEFAULT_CHAIN_COLOR;
|
|
3670
|
+
const chainId = StructureProperties.chain.auth_asym_id(location);
|
|
3671
|
+
return (_parsed$get = parsed.get(chainId)) !== null && _parsed$get !== void 0 ? _parsed$get : DEFAULT_CHAIN_COLOR;
|
|
3672
|
+
},
|
|
3673
|
+
contextHash: state.version,
|
|
3674
|
+
description: "Color residues by the chain they sit on",
|
|
3675
|
+
factory: provider.factory,
|
|
3676
|
+
granularity: "group",
|
|
3677
|
+
props: {}
|
|
3678
|
+
};
|
|
3679
|
+
},
|
|
3680
|
+
getParams: () => ({}),
|
|
3681
|
+
isApplicable: () => true,
|
|
3682
|
+
label: "Chain Color",
|
|
3683
|
+
name: CHAIN_COLOR_THEME_NAME
|
|
3684
|
+
};
|
|
3685
|
+
return {
|
|
3686
|
+
provider,
|
|
3687
|
+
setState(colors) {
|
|
3688
|
+
state.colors = colors;
|
|
3689
|
+
state.version++;
|
|
3690
|
+
}
|
|
3691
|
+
};
|
|
2338
3692
|
}
|
|
2339
3693
|
//#endregion
|
|
2340
3694
|
//#region src/core/ProteinStructureViewer/utils/plddt.ts
|
|
@@ -2370,6 +3724,14 @@ const PLDDT_COLOR_SCALE = {
|
|
|
2370
3724
|
]
|
|
2371
3725
|
};
|
|
2372
3726
|
const PLDDT_BANDS = PLDDT_COLOR_SCALE.kind === "stepped" ? PLDDT_COLOR_SCALE.stops : [];
|
|
3727
|
+
/**
|
|
3728
|
+
* The band colors alone, ascending from least to most confident.
|
|
3729
|
+
*
|
|
3730
|
+
* What the chain legend shows in place of a single color while pLDDT is
|
|
3731
|
+
* painting the structure: no one color stands for a chain then, so the swatch
|
|
3732
|
+
* carries the whole key instead.
|
|
3733
|
+
*/
|
|
3734
|
+
const PLDDT_BAND_COLORS = PLDDT_BANDS.map((stop) => stop.color);
|
|
2373
3735
|
const DEFAULT_PLDDT_COLOR = Color.fromRgb(128, 128, 128);
|
|
2374
3736
|
/**
|
|
2375
3737
|
* Maps a pLDDT confidence score on the 0-100 B-factor scale to its band color.
|
|
@@ -2408,9 +3770,183 @@ function injectPlddtIntoPdb(pdbData, plddtValues) {
|
|
|
2408
3770
|
return paddedLine.substring(0, 60) + bfactorStr + paddedLine.substring(66);
|
|
2409
3771
|
}).join("\n");
|
|
2410
3772
|
}
|
|
3773
|
+
const ATOM_SITE_PREFIX = "_atom_site.";
|
|
3774
|
+
const B_FACTOR_COLUMN = "B_iso_or_equiv";
|
|
3775
|
+
function skipCifWhitespace(line, index) {
|
|
3776
|
+
let i = index;
|
|
3777
|
+
while (i < line.length && /\s/.test(line.charAt(i))) i += 1;
|
|
3778
|
+
return i;
|
|
3779
|
+
}
|
|
3780
|
+
function readCifToken(line, start) {
|
|
3781
|
+
const quote = line.charAt(start);
|
|
3782
|
+
if (quote === "'" || quote === "\"") {
|
|
3783
|
+
const end = line.indexOf(quote, start + 1);
|
|
3784
|
+
if (end < 0) return {
|
|
3785
|
+
next: line.length,
|
|
3786
|
+
token: line.slice(start + 1)
|
|
3787
|
+
};
|
|
3788
|
+
return {
|
|
3789
|
+
next: end + 1,
|
|
3790
|
+
token: line.slice(start + 1, end)
|
|
3791
|
+
};
|
|
3792
|
+
}
|
|
3793
|
+
let i = start;
|
|
3794
|
+
while (i < line.length && !/\s/.test(line.charAt(i))) i += 1;
|
|
3795
|
+
return {
|
|
3796
|
+
next: i,
|
|
3797
|
+
token: line.slice(start, i)
|
|
3798
|
+
};
|
|
3799
|
+
}
|
|
3800
|
+
/**
|
|
3801
|
+
* Splits one CIF line into tokens, honouring `'quoted'` and `"quoted"` values.
|
|
3802
|
+
* Atom-site rows are one line each in practice; multiline `;text;` fields are
|
|
3803
|
+
* not used there and are not handled.
|
|
3804
|
+
*/
|
|
3805
|
+
function tokenizeCifLine(line) {
|
|
3806
|
+
const tokens = [];
|
|
3807
|
+
let i = skipCifWhitespace(line, 0);
|
|
3808
|
+
while (i < line.length) {
|
|
3809
|
+
const { next, token } = readCifToken(line, i);
|
|
3810
|
+
tokens.push(token);
|
|
3811
|
+
i = skipCifWhitespace(line, next);
|
|
3812
|
+
}
|
|
3813
|
+
return tokens;
|
|
3814
|
+
}
|
|
3815
|
+
function isCifNull(value) {
|
|
3816
|
+
return value === void 0 || value === "." || value === "?";
|
|
3817
|
+
}
|
|
3818
|
+
function columnIndex(columns, name) {
|
|
3819
|
+
return columns.indexOf(name);
|
|
3820
|
+
}
|
|
3821
|
+
/**
|
|
3822
|
+
* Residue identity matching `injectPlddtIntoPdb`: chain + sequence number +
|
|
3823
|
+
* insertion code. Prefers the `auth_*` columns Mol* reports on the parsed
|
|
3824
|
+
* model, falling back to `label_*` when a file omitted them. `.` / `?`
|
|
3825
|
+
* insertion codes count as empty, the way a blank PDB column 27 does.
|
|
3826
|
+
*/
|
|
3827
|
+
function mmcifResidueKey(tokens, columns) {
|
|
3828
|
+
var _ref, _ref2, _ref3, _ref4;
|
|
3829
|
+
const authAsym = columnIndex(columns, "auth_asym_id");
|
|
3830
|
+
const labelAsym = columnIndex(columns, "label_asym_id");
|
|
3831
|
+
const authSeq = columnIndex(columns, "auth_seq_id");
|
|
3832
|
+
const labelSeq = columnIndex(columns, "label_seq_id");
|
|
3833
|
+
const ins = columnIndex(columns, "pdbx_PDB_ins_code");
|
|
3834
|
+
return `${(_ref = (_ref2 = authAsym >= 0 ? tokens[authAsym] : void 0) !== null && _ref2 !== void 0 ? _ref2 : labelAsym >= 0 ? tokens[labelAsym] : void 0) !== null && _ref !== void 0 ? _ref : ""}|${(_ref3 = (_ref4 = authSeq >= 0 ? tokens[authSeq] : void 0) !== null && _ref4 !== void 0 ? _ref4 : labelSeq >= 0 ? tokens[labelSeq] : void 0) !== null && _ref3 !== void 0 ? _ref3 : ""}|${isCifNull(ins >= 0 ? tokens[ins] : void 0) ? "" : tokens[ins]}`;
|
|
3835
|
+
}
|
|
3836
|
+
function isAtomSiteRow(tokens, columns) {
|
|
3837
|
+
const group = columnIndex(columns, "group_PDB");
|
|
3838
|
+
if (group < 0) return true;
|
|
3839
|
+
const value = tokens[group];
|
|
3840
|
+
return value === "ATOM" || value === "HETATM";
|
|
3841
|
+
}
|
|
3842
|
+
function plddtBFactor(residueIndex, plddtValues) {
|
|
3843
|
+
var _plddtValues$residueI2;
|
|
3844
|
+
return (residueIndex < plddtValues.length ? ((_plddtValues$residueI2 = plddtValues[residueIndex]) !== null && _plddtValues$residueI2 !== void 0 ? _plddtValues$residueI2 : 0) * 100 : 50).toFixed(2);
|
|
3845
|
+
}
|
|
3846
|
+
function isLoopStart(line) {
|
|
3847
|
+
return line.trim() === "loop_" || line.trim().startsWith("loop_");
|
|
3848
|
+
}
|
|
3849
|
+
function isAtomSiteColumn(line) {
|
|
3850
|
+
return line.trim().startsWith(ATOM_SITE_PREFIX);
|
|
3851
|
+
}
|
|
3852
|
+
function endsAtomSiteLoop(line) {
|
|
3853
|
+
const trimmed = line.trim();
|
|
3854
|
+
if (trimmed === "") return false;
|
|
3855
|
+
if (trimmed.startsWith("#")) return true;
|
|
3856
|
+
if (isLoopStart(trimmed)) return true;
|
|
3857
|
+
if (trimmed.startsWith("data_") || trimmed.startsWith("save_")) return true;
|
|
3858
|
+
return trimmed.startsWith("_") && !trimmed.startsWith(ATOM_SITE_PREFIX);
|
|
3859
|
+
}
|
|
3860
|
+
function isAtomSiteLoop(lines, loopIndex) {
|
|
3861
|
+
let peek = loopIndex + 1;
|
|
3862
|
+
while (peek < lines.length && lines[peek].trim() === "") peek += 1;
|
|
3863
|
+
return peek < lines.length && isAtomSiteColumn(lines[peek]);
|
|
3864
|
+
}
|
|
3865
|
+
function ensureBFactorColumn(columns, headerLines) {
|
|
3866
|
+
const existing = columnIndex(columns, B_FACTOR_COLUMN);
|
|
3867
|
+
if (existing >= 0) return existing;
|
|
3868
|
+
columns.push(B_FACTOR_COLUMN);
|
|
3869
|
+
headerLines.push(`${ATOM_SITE_PREFIX}${B_FACTOR_COLUMN}`);
|
|
3870
|
+
return columns.length - 1;
|
|
3871
|
+
}
|
|
3872
|
+
function rewriteAtomSiteRow(dataLine, columns, bIndex, plddtValues, walk) {
|
|
3873
|
+
if (dataLine.trim() === "") return dataLine;
|
|
3874
|
+
const tokens = tokenizeCifLine(dataLine);
|
|
3875
|
+
if (tokens.length === 0) return dataLine;
|
|
3876
|
+
while (tokens.length < columns.length) tokens.push(".");
|
|
3877
|
+
if (isAtomSiteRow(tokens, columns)) {
|
|
3878
|
+
const residue = mmcifResidueKey(tokens, columns);
|
|
3879
|
+
if (residue !== walk.lastResidue) {
|
|
3880
|
+
walk.residueIndex += 1;
|
|
3881
|
+
walk.lastResidue = residue;
|
|
3882
|
+
}
|
|
3883
|
+
tokens[bIndex] = plddtBFactor(walk.residueIndex, plddtValues);
|
|
3884
|
+
}
|
|
3885
|
+
return tokens.join(" ");
|
|
3886
|
+
}
|
|
3887
|
+
function rewriteAtomSiteLoop(lines, loopIndex, plddtValues, walk) {
|
|
3888
|
+
const rows = [lines[loopIndex]];
|
|
3889
|
+
let i = loopIndex + 1;
|
|
3890
|
+
const columns = [];
|
|
3891
|
+
while (i < lines.length && isAtomSiteColumn(lines[i])) {
|
|
3892
|
+
columns.push(lines[i].trim().slice(11));
|
|
3893
|
+
rows.push(lines[i]);
|
|
3894
|
+
i += 1;
|
|
3895
|
+
}
|
|
3896
|
+
const bIndex = ensureBFactorColumn(columns, rows);
|
|
3897
|
+
while (i < lines.length && !endsAtomSiteLoop(lines[i])) {
|
|
3898
|
+
rows.push(rewriteAtomSiteRow(lines[i], columns, bIndex, plddtValues, walk));
|
|
3899
|
+
i += 1;
|
|
3900
|
+
}
|
|
3901
|
+
return {
|
|
3902
|
+
next: i,
|
|
3903
|
+
rows
|
|
3904
|
+
};
|
|
3905
|
+
}
|
|
3906
|
+
/**
|
|
3907
|
+
* Rewrites an mmCIF (PDBx) file's `_atom_site.B_iso_or_equiv` column with
|
|
3908
|
+
* pLDDT scores so Mol* can read them off the parsed model, the same way
|
|
3909
|
+
* `injectPlddtIntoPdb` rewrites the PDB B-factor column. Scores arrive on a
|
|
3910
|
+
* 0-1 scale and are stored on the conventional 0-100 one. Residues past the
|
|
3911
|
+
* end of `plddtValues` fall back to a mid-confidence 50.
|
|
3912
|
+
*
|
|
3913
|
+
* If the file has no B-factor column, one is appended to the atom-site loop
|
|
3914
|
+
* rather than leaving the scores behind.
|
|
3915
|
+
*/
|
|
3916
|
+
function injectPlddtIntoMmcif(mmcifData, plddtValues) {
|
|
3917
|
+
const lines = mmcifData.split("\n");
|
|
3918
|
+
const result = [];
|
|
3919
|
+
const walk = {
|
|
3920
|
+
lastResidue: "",
|
|
3921
|
+
residueIndex: -1
|
|
3922
|
+
};
|
|
3923
|
+
let i = 0;
|
|
3924
|
+
let rewrittenLoop = false;
|
|
3925
|
+
while (i < lines.length) {
|
|
3926
|
+
const line = lines[i];
|
|
3927
|
+
if (!rewrittenLoop && isLoopStart(line) && isAtomSiteLoop(lines, i)) {
|
|
3928
|
+
const rewritten = rewriteAtomSiteLoop(lines, i, plddtValues, walk);
|
|
3929
|
+
result.push(...rewritten.rows);
|
|
3930
|
+
i = rewritten.next;
|
|
3931
|
+
rewrittenLoop = true;
|
|
3932
|
+
continue;
|
|
3933
|
+
}
|
|
3934
|
+
result.push(line);
|
|
3935
|
+
i += 1;
|
|
3936
|
+
}
|
|
3937
|
+
return result.join("\n");
|
|
3938
|
+
}
|
|
3939
|
+
/**
|
|
3940
|
+
* Rewrites a structure file's B-factors with pLDDT scores. Dispatches to
|
|
3941
|
+
* `injectPlddtIntoPdb` or `injectPlddtIntoMmcif` from `format`, or from
|
|
3942
|
+
* detecting the format of `data` when `format` is omitted.
|
|
3943
|
+
*/
|
|
3944
|
+
function injectPlddt(data, plddtValues, format = detectStructureFormat(data)) {
|
|
3945
|
+
return format === "mmcif" ? injectPlddtIntoMmcif(data, plddtValues) : injectPlddtIntoPdb(data, plddtValues);
|
|
3946
|
+
}
|
|
2411
3947
|
/**
|
|
2412
3948
|
* Mol* color theme that reads pLDDT scores out of the B-factor column, paired
|
|
2413
|
-
* with `
|
|
3949
|
+
* with `injectPlddt`. Registered per plugin instance.
|
|
2414
3950
|
*/
|
|
2415
3951
|
const PlddtColoring = CustomElementProperty.create({
|
|
2416
3952
|
coloring: {
|
|
@@ -2427,31 +3963,7 @@ const PlddtColoring = CustomElementProperty.create({
|
|
|
2427
3963
|
},
|
|
2428
3964
|
label: "pLDDT",
|
|
2429
3965
|
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
|
-
}
|
|
3966
|
+
});
|
|
2455
3967
|
//#endregion
|
|
2456
3968
|
//#region src/core/ProteinStructureViewer/utils/residueValueTheme.ts
|
|
2457
3969
|
/** Mol* color theme name under which residue value overlays are registered. */
|
|
@@ -2510,10 +4022,13 @@ function createResidueValueTheme(mode) {
|
|
|
2510
4022
|
}
|
|
2511
4023
|
//#endregion
|
|
2512
4024
|
//#region src/core/ProteinStructureViewer/hooks/useMolstarPlugin.ts
|
|
2513
|
-
/**
|
|
2514
|
-
|
|
2515
|
-
|
|
2516
|
-
|
|
4025
|
+
/**
|
|
4026
|
+
* Theme used when neither pLDDT scores nor an overlay are supplied. Our own
|
|
4027
|
+
* per-chain theme rather than Mol*'s built-in `chain-id`, so the chain legend
|
|
4028
|
+
* can show swatches that match the structure instead of guessing at the colors
|
|
4029
|
+
* Mol* picked.
|
|
4030
|
+
*/
|
|
4031
|
+
const FALLBACK_THEME_NAME = CHAIN_COLOR_THEME_NAME;
|
|
2517
4032
|
/** Delay before retrying initialization while the container has no size. */
|
|
2518
4033
|
const LAYOUT_RETRY_MS = 100;
|
|
2519
4034
|
/** How long to wait for a frame before starting without one. */
|
|
@@ -2550,38 +4065,6 @@ function nextFrame() {
|
|
|
2550
4065
|
*/
|
|
2551
4066
|
const HIGHLIGHT_STRENGTH = .2;
|
|
2552
4067
|
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
4068
|
/**
|
|
2586
4069
|
* Turns the screenshot controls off, on the versions of Mol* that have them.
|
|
2587
4070
|
*
|
|
@@ -2607,13 +4090,13 @@ function createViewer(_x) {
|
|
|
2607
4090
|
return _createViewer.apply(this, arguments);
|
|
2608
4091
|
}
|
|
2609
4092
|
function _createViewer() {
|
|
2610
|
-
_createViewer = _asyncToGenerator(function* ({ backgroundColor, edgeColor, highlightColor, residueValueTheme, root, showAxes, showSequenceViewer, viewSettings }) {
|
|
4093
|
+
_createViewer = _asyncToGenerator(function* ({ backgroundColor, chainColorTheme, edgeColor, highlightColor, molstarSpec, residueValueTheme, root, showAxes, showSequenceViewer, viewSettings }) {
|
|
2611
4094
|
var _spec$config;
|
|
2612
4095
|
const spec = DefaultPluginUISpec();
|
|
2613
4096
|
const behaviors = spec.behaviors.filter((b) => b.transformer !== PluginBehaviors.Camera.FocusLoci);
|
|
2614
4097
|
const plugin = yield createPluginUI({
|
|
2615
4098
|
render: renderReact18,
|
|
2616
|
-
spec: _objectSpread2(_objectSpread2({}, spec), {}, {
|
|
4099
|
+
spec: mergeMolstarSpec(_objectSpread2(_objectSpread2({}, spec), {}, {
|
|
2617
4100
|
behaviors,
|
|
2618
4101
|
canvas3d: {
|
|
2619
4102
|
camera: { helper: { axes: showAxes ? AXES_ON : AXES_OFF } },
|
|
@@ -2629,10 +4112,16 @@ function _createViewer() {
|
|
|
2629
4112
|
selectStrength: SELECT_STRENGTH
|
|
2630
4113
|
}
|
|
2631
4114
|
},
|
|
2632
|
-
components:
|
|
4115
|
+
components: {
|
|
4116
|
+
controls: {
|
|
4117
|
+
bottom: "none",
|
|
4118
|
+
left: "none",
|
|
4119
|
+
right: "none"
|
|
4120
|
+
},
|
|
2633
4121
|
remoteState: "none",
|
|
2634
|
-
sequenceViewer: { view: createSequenceView(viewSettings) }
|
|
2635
|
-
|
|
4122
|
+
sequenceViewer: { view: createSequenceView(viewSettings) },
|
|
4123
|
+
viewport: { view: createViewportView(viewSettings) }
|
|
4124
|
+
},
|
|
2636
4125
|
config: [
|
|
2637
4126
|
...(_spec$config = spec.config) !== null && _spec$config !== void 0 ? _spec$config : [],
|
|
2638
4127
|
[PluginConfig.Viewport.ShowExpand, false],
|
|
@@ -2653,12 +4142,13 @@ function _createViewer() {
|
|
|
2653
4142
|
top: showSequenceViewer ? "full" : "hidden"
|
|
2654
4143
|
}
|
|
2655
4144
|
} }
|
|
2656
|
-
}),
|
|
4145
|
+
}), molstarSpec),
|
|
2657
4146
|
target: root
|
|
2658
4147
|
});
|
|
2659
4148
|
const registry = plugin.representation.structure.themes.colorThemeRegistry;
|
|
2660
4149
|
if (PlddtColoring.colorThemeProvider) registry.add(PlddtColoring.colorThemeProvider);
|
|
2661
4150
|
registry.add(residueValueTheme.provider);
|
|
4151
|
+
registry.add(chainColorTheme.provider);
|
|
2662
4152
|
for (const p of [...plugin.managers.lociLabels.providers]) plugin.managers.lociLabels.removeProvider(p);
|
|
2663
4153
|
plugin.managers.structure.focus.behaviors.current.subscribe((entry) => {
|
|
2664
4154
|
const select = plugin.managers.interactivity.lociSelects;
|
|
@@ -2669,44 +4159,190 @@ function _createViewer() {
|
|
|
2669
4159
|
});
|
|
2670
4160
|
return _createViewer.apply(this, arguments);
|
|
2671
4161
|
}
|
|
2672
|
-
|
|
4162
|
+
/**
|
|
4163
|
+
* The representation parameters Mol*'s own presets compute, read from the same
|
|
4164
|
+
* manager state they read. Ported rather than hardcoded so a chain drawn here
|
|
4165
|
+
* looks exactly like the one the preset used to draw. Mol* hands the same set
|
|
4166
|
+
* to its cartoons and its ball-and-sticks, and so does this.
|
|
4167
|
+
*/
|
|
4168
|
+
function representationTypeParams(plugin) {
|
|
4169
|
+
const { hydrogens, ignoreLight, visualQuality } = plugin.managers.structure.component.state.options;
|
|
4170
|
+
return {
|
|
4171
|
+
ignoreHydrogens: hydrogens !== "all",
|
|
4172
|
+
ignoreHydrogensVariant: hydrogens === "only-polar" ? "non-polar" : "all",
|
|
4173
|
+
ignoreLight,
|
|
4174
|
+
quality: visualQuality
|
|
4175
|
+
};
|
|
4176
|
+
}
|
|
4177
|
+
/**
|
|
4178
|
+
* The two halves of a chain the viewer draws. Each names the component its
|
|
4179
|
+
* half is built under and tags the representation drawn over it, and it is
|
|
4180
|
+
* that tag `applyColorTheme` reads back to tell the two apart.
|
|
4181
|
+
*/
|
|
4182
|
+
const POLYMER_PART = "polymer";
|
|
4183
|
+
const LIGAND_PART = "ligand";
|
|
4184
|
+
/**
|
|
4185
|
+
* True for the representation drawing a chain's heteroatoms.
|
|
4186
|
+
*
|
|
4187
|
+
* Read off the tag put on the representation when it was built, rather than
|
|
4188
|
+
* off the component's key. Mol* does not store the key as it was given: it
|
|
4189
|
+
* files components under `structure-component-<key>`, so a test against the
|
|
4190
|
+
* key as written here silently matches nothing, and every ligand quietly takes
|
|
4191
|
+
* the structure-wide theme instead. The tag survives untouched.
|
|
4192
|
+
*/
|
|
4193
|
+
function isLigandRepresentation(representation) {
|
|
4194
|
+
var _representation$cell$;
|
|
4195
|
+
return ((_representation$cell$ = representation.cell.transform.tags) === null || _representation$cell$ === void 0 ? void 0 : _representation$cell$.includes(LIGAND_PART)) === true;
|
|
4196
|
+
}
|
|
4197
|
+
/**
|
|
4198
|
+
* How heteroatoms are colored: the theme Mol* puts on a ball-and-stick when
|
|
4199
|
+
* left to itself, with the parameters it chooses too.
|
|
4200
|
+
*
|
|
4201
|
+
* Named rather than left blank only so that it survives `applyColorTheme`,
|
|
4202
|
+
* which would otherwise repaint the ligands along with everything else. The
|
|
4203
|
+
* structure-wide theme is the wrong answer for them twice over: a heme reads
|
|
4204
|
+
* as a heme because its iron is orange and its nitrogens are blue, which one
|
|
4205
|
+
* flat color throws away, and pLDDT and residue overlays have no value for a
|
|
4206
|
+
* HETATM to be colored by at all.
|
|
4207
|
+
*/
|
|
4208
|
+
const ELEMENT_THEME = "element-symbol";
|
|
4209
|
+
/**
|
|
4210
|
+
* Draws one chain: its polymer as a cartoon, its ligands and ions as
|
|
4211
|
+
* ball-and-stick.
|
|
4212
|
+
*
|
|
4213
|
+
* Two components rather than one, because a component is what a representation
|
|
4214
|
+
* attaches to and neither representation suits both halves - a cartoon has no
|
|
4215
|
+
* backbone to trace through a heme, and a ball-and-stick over the whole chain
|
|
4216
|
+
* would draw every protein atom as a sphere.
|
|
4217
|
+
*
|
|
4218
|
+
* Hands back the refs of whichever components the chain turned out to have,
|
|
4219
|
+
* which is what `setSubtreeVisibility` is later pointed at. Grouping them
|
|
4220
|
+
* under the chain is what makes hiding a chain take its ligands with it.
|
|
4221
|
+
*/
|
|
4222
|
+
function buildChainComponents(_x5, _x6, _x7, _x8) {
|
|
4223
|
+
return _buildChainComponents.apply(this, arguments);
|
|
4224
|
+
}
|
|
4225
|
+
function _buildChainComponents() {
|
|
4226
|
+
_buildChainComponents = _asyncToGenerator(function* (plugin, structure, chain, typeParams) {
|
|
4227
|
+
const builders = plugin.builders.structure;
|
|
4228
|
+
const refs = [];
|
|
4229
|
+
const addPart = function() {
|
|
4230
|
+
var _ref = _asyncToGenerator(function* (part, expression, props) {
|
|
4231
|
+
const component = yield builders.tryCreateComponentFromExpression(structure, expression, `${part}-${chain.chainId}`, { label: chain.label });
|
|
4232
|
+
if (!component) return;
|
|
4233
|
+
yield builders.representation.addRepresentation(component, props, { tag: part });
|
|
4234
|
+
refs.push(component.ref);
|
|
4235
|
+
});
|
|
4236
|
+
return function addPart(_x2, _x3, _x4) {
|
|
4237
|
+
return _ref.apply(this, arguments);
|
|
4238
|
+
};
|
|
4239
|
+
}();
|
|
4240
|
+
yield addPart(POLYMER_PART, chainPolymerExpression(chain.chainId), {
|
|
4241
|
+
type: "cartoon",
|
|
4242
|
+
typeParams
|
|
4243
|
+
});
|
|
4244
|
+
yield addPart(LIGAND_PART, chainLigandExpression(chain.chainId), {
|
|
4245
|
+
color: ELEMENT_THEME,
|
|
4246
|
+
type: "ball-and-stick",
|
|
4247
|
+
typeParams
|
|
4248
|
+
});
|
|
4249
|
+
return refs;
|
|
4250
|
+
});
|
|
4251
|
+
return _buildChainComponents.apply(this, arguments);
|
|
4252
|
+
}
|
|
4253
|
+
const NOTHING_LOADED = {
|
|
4254
|
+
chains: [],
|
|
4255
|
+
componentRefs: /* @__PURE__ */ new Map(),
|
|
4256
|
+
residuesByChain: /* @__PURE__ */ new Map()
|
|
4257
|
+
};
|
|
4258
|
+
/**
|
|
4259
|
+
* Parses the structure and draws each chain: a cartoon over its polymer, and
|
|
4260
|
+
* ball-and-stick over its ligands and ions.
|
|
4261
|
+
*
|
|
4262
|
+
* Mol*'s `default` hierarchy preset would be shorter, but it groups every
|
|
4263
|
+
* polymer chain into a single component, and a component is the unit Mol* can
|
|
4264
|
+
* hide. Building them per chain is what makes a chain individually hideable;
|
|
4265
|
+
* the refs handed back are what `setSubtreeVisibility` is later pointed at.
|
|
4266
|
+
*
|
|
4267
|
+
* The wrapper detects PDB vs mmCIF from the text; this just forwards that
|
|
4268
|
+
* guess to Mol*.
|
|
4269
|
+
*/
|
|
4270
|
+
function loadStructure(_x9, _x10, _x11, _x12) {
|
|
2673
4271
|
return _loadStructure.apply(this, arguments);
|
|
2674
4272
|
}
|
|
2675
4273
|
function _loadStructure() {
|
|
2676
|
-
_loadStructure = _asyncToGenerator(function* (plugin,
|
|
4274
|
+
_loadStructure = _asyncToGenerator(function* (plugin, structureText, usePlddtColoring, showAxes) {
|
|
2677
4275
|
try {
|
|
2678
4276
|
var _plugin$canvas3d;
|
|
2679
4277
|
yield plugin.clear();
|
|
2680
4278
|
const data = yield plugin.builders.data.rawData({
|
|
2681
|
-
data:
|
|
4279
|
+
data: structureText,
|
|
2682
4280
|
label: "Structure"
|
|
2683
4281
|
});
|
|
2684
|
-
const trajectory = yield plugin.builders.structure.parseTrajectory(data,
|
|
2685
|
-
yield plugin.builders.structure.
|
|
2686
|
-
|
|
2687
|
-
|
|
2688
|
-
|
|
2689
|
-
name: "model",
|
|
2690
|
-
params: {}
|
|
2691
|
-
}
|
|
4282
|
+
const trajectory = yield plugin.builders.structure.parseTrajectory(data, detectStructureFormat(structureText));
|
|
4283
|
+
const model = yield plugin.builders.structure.createModel(trajectory);
|
|
4284
|
+
const structure = yield plugin.builders.structure.createStructure(model, {
|
|
4285
|
+
name: "model",
|
|
4286
|
+
params: {}
|
|
2692
4287
|
});
|
|
4288
|
+
const data3d = structure.data;
|
|
4289
|
+
if (!data3d) return NOTHING_LOADED;
|
|
4290
|
+
const { chainLabels, chains, residuesByChain } = scanChains(data3d);
|
|
4291
|
+
const typeParams = representationTypeParams(plugin);
|
|
4292
|
+
const componentRefs = /* @__PURE__ */ new Map();
|
|
4293
|
+
for (const [chainId, label] of chainLabels) {
|
|
4294
|
+
const refs = yield buildChainComponents(plugin, structure, {
|
|
4295
|
+
chainId,
|
|
4296
|
+
label
|
|
4297
|
+
}, typeParams);
|
|
4298
|
+
if (refs.length > 0) componentRefs.set(chainId, refs);
|
|
4299
|
+
}
|
|
2693
4300
|
if (usePlddtColoring) yield applyColorTheme(plugin, PLDDT_THEME_NAME);
|
|
2694
4301
|
(_plugin$canvas3d = plugin.canvas3d) === null || _plugin$canvas3d === void 0 || _plugin$canvas3d.requestCameraReset();
|
|
2695
4302
|
setAxes(plugin, showAxes);
|
|
4303
|
+
return {
|
|
4304
|
+
chains,
|
|
4305
|
+
componentRefs,
|
|
4306
|
+
residuesByChain
|
|
4307
|
+
};
|
|
2696
4308
|
} catch (error) {
|
|
2697
4309
|
console.error("Failed to load structure:", error);
|
|
4310
|
+
return NOTHING_LOADED;
|
|
2698
4311
|
}
|
|
2699
4312
|
});
|
|
2700
4313
|
return _loadStructure.apply(this, arguments);
|
|
2701
4314
|
}
|
|
2702
|
-
/**
|
|
2703
|
-
|
|
4315
|
+
/**
|
|
4316
|
+
* Shows or hides everything each chain is drawn with, cartoon and sticks
|
|
4317
|
+
* alike. Every component under the chain, so hiding it takes its ligands with
|
|
4318
|
+
* it rather than leaving a heme floating where its protein used to be.
|
|
4319
|
+
*
|
|
4320
|
+
* The whole subtree of each, not just the component cell: visibility is
|
|
4321
|
+
* per-cell, and it is the representation underneath that actually draws.
|
|
4322
|
+
*
|
|
4323
|
+
* Set outright rather than through the component manager's `toggleVisibility`,
|
|
4324
|
+
* which flips whatever it finds: the hidden set is derived from props on every
|
|
4325
|
+
* pass, so it has to be applied as a statement of what should be true and not
|
|
4326
|
+
* as a change to what already is.
|
|
4327
|
+
*/
|
|
4328
|
+
function applyChainVisibility(plugin, componentRefs, hidden) {
|
|
4329
|
+
for (const [chainId, refs] of componentRefs) for (const ref of refs) setSubtreeVisibility(plugin.state.data, ref, hidden.has(chainId));
|
|
4330
|
+
}
|
|
4331
|
+
/**
|
|
4332
|
+
* Recolors every loaded structure's representations with the named theme,
|
|
4333
|
+
* leaving the heteroatoms on `ELEMENT_THEME`.
|
|
4334
|
+
*
|
|
4335
|
+
* The per-representation form of `updateRepresentationsTheme`, so the two can
|
|
4336
|
+
* be told apart in one pass; handing it a filtered list instead would leave
|
|
4337
|
+
* the ligands on whichever theme happened to be current when they were built.
|
|
4338
|
+
*/
|
|
4339
|
+
function applyColorTheme(_x13, _x14) {
|
|
2704
4340
|
return _applyColorTheme.apply(this, arguments);
|
|
2705
4341
|
}
|
|
2706
4342
|
function _applyColorTheme() {
|
|
2707
4343
|
_applyColorTheme = _asyncToGenerator(function* (plugin, colorTheme) {
|
|
2708
4344
|
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 });
|
|
4345
|
+
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
4346
|
}));
|
|
2711
4347
|
});
|
|
2712
4348
|
return _applyColorTheme.apply(this, arguments);
|
|
@@ -2717,14 +4353,39 @@ function _applyColorTheme() {
|
|
|
2717
4353
|
*
|
|
2718
4354
|
* The plugin is built once and then mutated in place. Creating it is expensive
|
|
2719
4355
|
* and destroys the camera, so prop changes that Mol* can absorb (background,
|
|
2720
|
-
* axes, coloring, new
|
|
2721
|
-
* sibling hooks rather than by rebuilding.
|
|
4356
|
+
* axes, coloring, new structure) are pushed in through the effects below and in
|
|
4357
|
+
* the sibling hooks rather than by rebuilding.
|
|
2722
4358
|
*/
|
|
2723
|
-
function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt, highlightColor, mode, onResidueClick, onResidueHover, onSelectionClear,
|
|
4359
|
+
function useMolstarPlugin({ backgroundColor, chainColors, containerRef, download, edgeColor, hasPlddt, hiddenChains, highlightColor, mode, molstarSpec, onChainHover, onChainSelect, onChainToggle, onResidueClick, onResidueHover, onSelectionChange, onSelectionClear, selectedChains, sequenceViewerBackgroundColor, showAxes, showSequenceViewer, structure }) {
|
|
2724
4360
|
const pluginRef = useRef(null);
|
|
2725
4361
|
const residueValueThemeRef = useRef(null);
|
|
2726
|
-
const
|
|
4362
|
+
const chainColorThemeRef = useRef(null);
|
|
4363
|
+
const currentStructureRef = useRef(null);
|
|
2727
4364
|
const [isReady, setIsReady] = useState(false);
|
|
4365
|
+
const [chains, setChains] = useState([]);
|
|
4366
|
+
const [loadCount, setLoadCount] = useState(0);
|
|
4367
|
+
/**
|
|
4368
|
+
* Where each chain's components live in the state tree, which is what the
|
|
4369
|
+
* visibility effect points `setSubtreeVisibility` at. Rewritten by every
|
|
4370
|
+
* load, since the refs do not survive `plugin.clear()`.
|
|
4371
|
+
*/
|
|
4372
|
+
const componentRefsRef = useRef(/* @__PURE__ */ new Map());
|
|
4373
|
+
/**
|
|
4374
|
+
* Which residues sit on each chain, for the readout to average a score over
|
|
4375
|
+
* a whole-chain selection. A ref rather than state: nothing renders from it
|
|
4376
|
+
* directly, and it is rewritten in step with `chains`, which does.
|
|
4377
|
+
*/
|
|
4378
|
+
const residuesByChainRef = useRef(/* @__PURE__ */ new Map());
|
|
4379
|
+
/**
|
|
4380
|
+
* The visibility and coloring to apply as soon as a structure exists. Read
|
|
4381
|
+
* through refs because both arrive as fresh objects on every render, and a
|
|
4382
|
+
* load has to be able to consult them without the load effect depending on
|
|
4383
|
+
* them - a new Set each render would reload the structure on every pass.
|
|
4384
|
+
*/
|
|
4385
|
+
const hiddenChainsRef = useRef(hiddenChains);
|
|
4386
|
+
hiddenChainsRef.current = hiddenChains;
|
|
4387
|
+
const chainColorsRef = useRef(chainColors);
|
|
4388
|
+
chainColorsRef.current = chainColors;
|
|
2728
4389
|
/**
|
|
2729
4390
|
* Carries the theme-dependent props into the views Mol* renders in its own
|
|
2730
4391
|
* React root. They cannot read them from context, and rebuilding the plugin
|
|
@@ -2733,7 +4394,8 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2733
4394
|
const viewSettingsRef = useRef(null);
|
|
2734
4395
|
if (viewSettingsRef.current === null) viewSettingsRef.current = new BehaviorSubject({
|
|
2735
4396
|
mode,
|
|
2736
|
-
sequenceViewerBackgroundColor
|
|
4397
|
+
sequenceViewerBackgroundColor,
|
|
4398
|
+
showAxes
|
|
2737
4399
|
});
|
|
2738
4400
|
const viewSettings = viewSettingsRef.current;
|
|
2739
4401
|
/**
|
|
@@ -2744,10 +4406,28 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2744
4406
|
const setClipRatio = useCallback((ratio) => {
|
|
2745
4407
|
clipRatioRef.current = ratio;
|
|
2746
4408
|
}, []);
|
|
4409
|
+
/**
|
|
4410
|
+
* Takes up what a load produced: the component refs the chain-keyed props
|
|
4411
|
+
* address, the visibility they were already asking for, and the chain list
|
|
4412
|
+
* the consumer is told about.
|
|
4413
|
+
*
|
|
4414
|
+
* Chains are published only when they actually differ, so reloading the same
|
|
4415
|
+
* structure - a theme switch that happens to reload, a parent handing back an
|
|
4416
|
+
* equal PDB string - does not hand every consumer a new array to react to.
|
|
4417
|
+
*/
|
|
4418
|
+
const adoptLoadedStructure = useCallback((plugin, loaded) => {
|
|
4419
|
+
componentRefsRef.current = loaded.componentRefs;
|
|
4420
|
+
residuesByChainRef.current = loaded.residuesByChain;
|
|
4421
|
+
applyChainVisibility(plugin, loaded.componentRefs, hiddenChainsRef.current);
|
|
4422
|
+
setChains((prev) => chainsEqual(prev, loaded.chains) ? prev : loaded.chains);
|
|
4423
|
+
setLoadCount((count) => count + 1);
|
|
4424
|
+
}, []);
|
|
2747
4425
|
const onResidueClickRef = useRef(onResidueClick);
|
|
2748
4426
|
onResidueClickRef.current = onResidueClick;
|
|
2749
4427
|
const onSelectionClearRef = useRef(onSelectionClear);
|
|
2750
4428
|
onSelectionClearRef.current = onSelectionClear;
|
|
4429
|
+
const onSelectionChangeRef = useRef(onSelectionChange);
|
|
4430
|
+
onSelectionChangeRef.current = onSelectionChange;
|
|
2751
4431
|
const onResidueHoverRef = useRef(onResidueHover);
|
|
2752
4432
|
onResidueHoverRef.current = onResidueHover;
|
|
2753
4433
|
/** Last residue reported to `onResidueHover`, to suppress repeats. */
|
|
@@ -2758,9 +4438,10 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2758
4438
|
hasPlddt,
|
|
2759
4439
|
highlightColor,
|
|
2760
4440
|
mode,
|
|
2761
|
-
|
|
4441
|
+
molstarSpec,
|
|
2762
4442
|
showAxes,
|
|
2763
|
-
showSequenceViewer
|
|
4443
|
+
showSequenceViewer,
|
|
4444
|
+
structure
|
|
2764
4445
|
});
|
|
2765
4446
|
initialPropsRef.current = {
|
|
2766
4447
|
backgroundColor,
|
|
@@ -2768,17 +4449,32 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2768
4449
|
hasPlddt,
|
|
2769
4450
|
highlightColor,
|
|
2770
4451
|
mode,
|
|
2771
|
-
|
|
4452
|
+
molstarSpec,
|
|
2772
4453
|
showAxes,
|
|
2773
|
-
showSequenceViewer
|
|
4454
|
+
showSequenceViewer,
|
|
4455
|
+
structure
|
|
2774
4456
|
};
|
|
4457
|
+
/**
|
|
4458
|
+
* The consumer's `canvas3d` overrides, keyed by content. Unlike the rest of
|
|
4459
|
+
* the spec these are re-applied when they change, and they commonly arrive
|
|
4460
|
+
* as an object written inline - so the effect below turns on what they say
|
|
4461
|
+
* rather than on the identity of the object saying it.
|
|
4462
|
+
*/
|
|
4463
|
+
const canvas3dOverrideKey = (() => {
|
|
4464
|
+
try {
|
|
4465
|
+
var _molstarSpec$canvas3d;
|
|
4466
|
+
return JSON.stringify((_molstarSpec$canvas3d = molstarSpec === null || molstarSpec === void 0 ? void 0 : molstarSpec.canvas3d) !== null && _molstarSpec$canvas3d !== void 0 ? _molstarSpec$canvas3d : null);
|
|
4467
|
+
} catch (_unused) {
|
|
4468
|
+
return String(Date.now());
|
|
4469
|
+
}
|
|
4470
|
+
})();
|
|
2775
4471
|
useEffect(() => {
|
|
2776
4472
|
const container = containerRef.current;
|
|
2777
4473
|
if (!container) return;
|
|
2778
4474
|
let cancelled = false;
|
|
2779
4475
|
let clipSubscription;
|
|
2780
4476
|
const init = function() {
|
|
2781
|
-
var
|
|
4477
|
+
var _ref2 = _asyncToGenerator(function* () {
|
|
2782
4478
|
yield nextFrame();
|
|
2783
4479
|
if (cancelled) return;
|
|
2784
4480
|
const rect = container.getBoundingClientRect();
|
|
@@ -2790,10 +4486,13 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2790
4486
|
try {
|
|
2791
4487
|
var _plugin$canvas3d2;
|
|
2792
4488
|
const residueValueTheme = createResidueValueTheme(initial.mode);
|
|
4489
|
+
const chainColorTheme = createChainColorTheme();
|
|
2793
4490
|
const plugin = yield createViewer({
|
|
2794
4491
|
backgroundColor: initial.backgroundColor,
|
|
4492
|
+
chainColorTheme,
|
|
2795
4493
|
edgeColor: initial.edgeColor,
|
|
2796
4494
|
highlightColor: initial.highlightColor,
|
|
4495
|
+
molstarSpec: initial.molstarSpec,
|
|
2797
4496
|
residueValueTheme,
|
|
2798
4497
|
root: container,
|
|
2799
4498
|
showAxes: initial.showAxes,
|
|
@@ -2806,11 +4505,28 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2806
4505
|
}
|
|
2807
4506
|
pluginRef.current = plugin;
|
|
2808
4507
|
residueValueThemeRef.current = residueValueTheme;
|
|
4508
|
+
chainColorThemeRef.current = chainColorTheme;
|
|
2809
4509
|
const latest = initialPropsRef.current;
|
|
2810
|
-
yield loadStructure(plugin, latest.
|
|
2811
|
-
|
|
4510
|
+
const loaded = yield loadStructure(plugin, latest.structure, latest.hasPlddt, latest.showAxes);
|
|
4511
|
+
currentStructureRef.current = latest.structure;
|
|
4512
|
+
adoptLoadedStructure(plugin, loaded);
|
|
4513
|
+
/**
|
|
4514
|
+
* Mol*'s click behavior is a BehaviorSubject, so subscribing replays
|
|
4515
|
+
* whatever it is currently holding - which, before anything has been
|
|
4516
|
+
* clicked, is an empty click. Acting on that would read as the user
|
|
4517
|
+
* clicking empty space and clear a selection the consumer had set
|
|
4518
|
+
* before the viewer was even interactive.
|
|
4519
|
+
*
|
|
4520
|
+
* Only the replay is skipped, not every empty click: clicking away
|
|
4521
|
+
* from the structure is how a selection is meant to be cleared.
|
|
4522
|
+
*/
|
|
4523
|
+
let clickReplayConsumed = false;
|
|
2812
4524
|
plugin.behaviors.interaction.click.subscribe((e) => {
|
|
2813
|
-
var _onResidueClickRef$cu;
|
|
4525
|
+
var _onResidueClickRef$cu, _onSelectionChangeRef;
|
|
4526
|
+
if (!clickReplayConsumed) {
|
|
4527
|
+
clickReplayConsumed = true;
|
|
4528
|
+
if (Representation.Loci.isEmpty(e.current)) return;
|
|
4529
|
+
}
|
|
2814
4530
|
if (Representation.Loci.isEmpty(e.current)) {
|
|
2815
4531
|
var _onSelectionClearRef$;
|
|
2816
4532
|
(_onSelectionClearRef$ = onSelectionClearRef.current) === null || _onSelectionClearRef$ === void 0 || _onSelectionClearRef$.call(onSelectionClearRef);
|
|
@@ -2821,6 +4537,7 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2821
4537
|
const residue = residueRefFromLoci(loci);
|
|
2822
4538
|
if (!residue) return;
|
|
2823
4539
|
(_onResidueClickRef$cu = onResidueClickRef.current) === null || _onResidueClickRef$cu === void 0 || _onResidueClickRef$cu.call(onResidueClickRef, residue);
|
|
4540
|
+
(_onSelectionChangeRef = onSelectionChangeRef.current) === null || _onSelectionChangeRef === void 0 || _onSelectionChangeRef.call(onSelectionChangeRef, selectionFromLoci(loci));
|
|
2824
4541
|
});
|
|
2825
4542
|
plugin.behaviors.interaction.hover.subscribe((e) => {
|
|
2826
4543
|
var _lastHoverRef$current, _onResidueHoverRef$cu;
|
|
@@ -2839,7 +4556,7 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2839
4556
|
}
|
|
2840
4557
|
});
|
|
2841
4558
|
return function init() {
|
|
2842
|
-
return
|
|
4559
|
+
return _ref2.apply(this, arguments);
|
|
2843
4560
|
};
|
|
2844
4561
|
}();
|
|
2845
4562
|
init();
|
|
@@ -2850,13 +4567,16 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2850
4567
|
(_pluginRef$current = pluginRef.current) === null || _pluginRef$current === void 0 || _pluginRef$current.dispose();
|
|
2851
4568
|
pluginRef.current = null;
|
|
2852
4569
|
residueValueThemeRef.current = null;
|
|
2853
|
-
|
|
4570
|
+
chainColorThemeRef.current = null;
|
|
4571
|
+
componentRefsRef.current = /* @__PURE__ */ new Map();
|
|
4572
|
+
residuesByChainRef.current = /* @__PURE__ */ new Map();
|
|
4573
|
+
currentStructureRef.current = null;
|
|
2854
4574
|
clipRatioRef.current = null;
|
|
2855
4575
|
setIsReady(false);
|
|
2856
4576
|
};
|
|
2857
4577
|
}, []);
|
|
2858
4578
|
useEffect(() => {
|
|
2859
|
-
var _pluginRef$current2;
|
|
4579
|
+
var _pluginRef$current2, _initialPropsRef$curr;
|
|
2860
4580
|
const canvas3d = (_pluginRef$current2 = pluginRef.current) === null || _pluginRef$current2 === void 0 ? void 0 : _pluginRef$current2.canvas3d;
|
|
2861
4581
|
if (!canvas3d || !isReady) return;
|
|
2862
4582
|
canvas3d.setProps({
|
|
@@ -2869,20 +4589,37 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2869
4589
|
highlightColor
|
|
2870
4590
|
}
|
|
2871
4591
|
});
|
|
4592
|
+
const override = (_initialPropsRef$curr = initialPropsRef.current.molstarSpec) === null || _initialPropsRef$curr === void 0 ? void 0 : _initialPropsRef$curr.canvas3d;
|
|
4593
|
+
if (override) canvas3d.setProps(override);
|
|
2872
4594
|
}, [
|
|
2873
4595
|
backgroundColor,
|
|
4596
|
+
canvas3dOverrideKey,
|
|
2874
4597
|
edgeColor,
|
|
2875
4598
|
highlightColor,
|
|
2876
4599
|
isReady
|
|
2877
4600
|
]);
|
|
2878
4601
|
useEffect(() => {
|
|
2879
4602
|
viewSettings.next({
|
|
4603
|
+
download,
|
|
4604
|
+
hiddenChains,
|
|
2880
4605
|
mode,
|
|
2881
|
-
|
|
4606
|
+
onChainHover,
|
|
4607
|
+
onChainSelect,
|
|
4608
|
+
onChainToggle,
|
|
4609
|
+
selectedChains,
|
|
4610
|
+
sequenceViewerBackgroundColor,
|
|
4611
|
+
showAxes
|
|
2882
4612
|
});
|
|
2883
4613
|
}, [
|
|
4614
|
+
download,
|
|
4615
|
+
hiddenChains,
|
|
2884
4616
|
mode,
|
|
4617
|
+
onChainHover,
|
|
4618
|
+
onChainSelect,
|
|
4619
|
+
onChainToggle,
|
|
4620
|
+
selectedChains,
|
|
2885
4621
|
sequenceViewerBackgroundColor,
|
|
4622
|
+
showAxes,
|
|
2886
4623
|
viewSettings
|
|
2887
4624
|
]);
|
|
2888
4625
|
useEffect(() => {
|
|
@@ -2892,124 +4629,333 @@ function useMolstarPlugin({ backgroundColor, containerRef, edgeColor, hasPlddt,
|
|
|
2892
4629
|
useEffect(() => {
|
|
2893
4630
|
const plugin = pluginRef.current;
|
|
2894
4631
|
if (!plugin || !isReady) return;
|
|
2895
|
-
if (
|
|
2896
|
-
|
|
4632
|
+
if (structure === currentStructureRef.current) return;
|
|
4633
|
+
currentStructureRef.current = structure;
|
|
2897
4634
|
clipRatioRef.current = null;
|
|
2898
4635
|
lastHoverRef.current = null;
|
|
2899
|
-
loadStructure(plugin,
|
|
4636
|
+
loadStructure(plugin, structure, hasPlddt, showAxes).then((loaded) => {
|
|
4637
|
+
if (pluginRef.current !== plugin) return;
|
|
4638
|
+
adoptLoadedStructure(plugin, loaded);
|
|
4639
|
+
});
|
|
2900
4640
|
}, [
|
|
2901
|
-
|
|
4641
|
+
structure,
|
|
2902
4642
|
hasPlddt,
|
|
2903
|
-
isReady
|
|
4643
|
+
isReady,
|
|
4644
|
+
adoptLoadedStructure
|
|
2904
4645
|
]);
|
|
4646
|
+
useEffect(() => {
|
|
4647
|
+
const plugin = pluginRef.current;
|
|
4648
|
+
if (!plugin || !isReady) return;
|
|
4649
|
+
applyChainVisibility(plugin, componentRefsRef.current, hiddenChains);
|
|
4650
|
+
}, [hiddenChains, isReady]);
|
|
2905
4651
|
return {
|
|
4652
|
+
chainColorThemeRef,
|
|
4653
|
+
chains,
|
|
2906
4654
|
isReady,
|
|
4655
|
+
loadCount,
|
|
2907
4656
|
pluginRef,
|
|
4657
|
+
residuesByChainRef,
|
|
2908
4658
|
residueValueThemeRef,
|
|
2909
4659
|
setClipRatio
|
|
2910
4660
|
};
|
|
2911
4661
|
}
|
|
2912
4662
|
//#endregion
|
|
2913
|
-
//#region src/core/ProteinStructureViewer/utils/
|
|
4663
|
+
//#region src/core/ProteinStructureViewer/utils/focusRepresentation.ts
|
|
4664
|
+
/**
|
|
4665
|
+
* What Mol* draws around a focused selection, as ball-and-stick over the
|
|
4666
|
+
* cartoon: the selection itself, the residues near it, and the non-covalent
|
|
4667
|
+
* contacts between the two. All three stay on; what changes is how far "near"
|
|
4668
|
+
* reaches.
|
|
4669
|
+
*/
|
|
4670
|
+
const FOCUS_COMPONENTS = [
|
|
4671
|
+
"target",
|
|
4672
|
+
"surroundings",
|
|
4673
|
+
"interactions"
|
|
4674
|
+
];
|
|
4675
|
+
/** Mol*'s own default, in angstroms. */
|
|
4676
|
+
const NEIGHBOUR_RADIUS = 5;
|
|
2914
4677
|
/**
|
|
2915
|
-
*
|
|
2916
|
-
*
|
|
4678
|
+
* Mol* builds the surroundings as `includeSurroundings(target, radius)` with
|
|
4679
|
+
* whole residues, so a radius of zero resolves to the residues of the target
|
|
4680
|
+
* and nothing else.
|
|
4681
|
+
*/
|
|
4682
|
+
const OWN_RESIDUES_ONLY = 0;
|
|
4683
|
+
/**
|
|
4684
|
+
* Chooses how far the focus shell reaches around a selection.
|
|
2917
4685
|
*
|
|
2918
|
-
*
|
|
2919
|
-
*
|
|
2920
|
-
*
|
|
4686
|
+
* A residue, or a short range, is a site: the 5A shell around it is the point
|
|
4687
|
+
* of looking at it, and Mol*'s default earns its keep. A whole chain is a
|
|
4688
|
+
* structural unit instead, and its neighbours are the chain bound to it - so
|
|
4689
|
+
* on a complex the shell reaches straight across the interface and draws the
|
|
4690
|
+
* partner's contact face in atoms, which reads as the partner being selected
|
|
4691
|
+
* too.
|
|
2921
4692
|
*
|
|
2922
|
-
*
|
|
2923
|
-
*
|
|
2924
|
-
*
|
|
4693
|
+
* Taking the radius to zero confines the shell to the selection rather than
|
|
4694
|
+
* turning it off: the surroundings and the interactions are still drawn, over
|
|
4695
|
+
* the selected chain's own residues, so a chain shows its own atoms and
|
|
4696
|
+
* contacts and no others'.
|
|
2925
4697
|
*/
|
|
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
|
-
}
|
|
4698
|
+
function setFocusNeighbourhood(_x, _x2) {
|
|
4699
|
+
return _setFocusNeighbourhood.apply(this, arguments);
|
|
4700
|
+
}
|
|
4701
|
+
function _setFocusNeighbourhood() {
|
|
4702
|
+
_setFocusNeighbourhood = _asyncToGenerator(function* (plugin, includeNeighbours) {
|
|
4703
|
+
const expandRadius = includeNeighbours ? NEIGHBOUR_RADIUS : OWN_RESIDUES_ONLY;
|
|
4704
|
+
yield plugin.state.updateBehavior(StructureFocusRepresentation, (params) => {
|
|
4705
|
+
params.components = FOCUS_COMPONENTS;
|
|
4706
|
+
params.expandRadius = expandRadius;
|
|
4707
|
+
});
|
|
4708
|
+
});
|
|
4709
|
+
return _setFocusNeighbourhood.apply(this, arguments);
|
|
2945
4710
|
}
|
|
2946
4711
|
//#endregion
|
|
2947
|
-
//#region src/core/ProteinStructureViewer/hooks/
|
|
4712
|
+
//#region src/core/ProteinStructureViewer/hooks/useSelectionFocus.ts
|
|
2948
4713
|
/**
|
|
2949
|
-
*
|
|
4714
|
+
* Points the camera at a loci and marks it.
|
|
2950
4715
|
*
|
|
2951
|
-
*
|
|
2952
|
-
* focus
|
|
2953
|
-
*
|
|
2954
|
-
*
|
|
4716
|
+
* A click has already focused what the consumer echoes back by the time it
|
|
4717
|
+
* arrives, so the focus is only set when it is not already what is marked;
|
|
4718
|
+
* setting it again would restate the selection and repaint the sequence panel
|
|
4719
|
+
* for nothing.
|
|
4720
|
+
*/
|
|
4721
|
+
function focusLoci(plugin, loci, setClipRatio) {
|
|
4722
|
+
const focused = plugin.managers.structure.focus.behaviors.current.value;
|
|
4723
|
+
if (!focused || !StructureElement.Loci.areEqual(focused.loci, loci)) plugin.managers.structure.focus.setFromLoci(loci);
|
|
4724
|
+
setClipRatio(focusResidue(plugin, loci));
|
|
4725
|
+
}
|
|
4726
|
+
/**
|
|
4727
|
+
* Drops the focus, and the depth clipping anchored to it.
|
|
4728
|
+
*
|
|
4729
|
+
* `resetCamera` separates the two ways this happens. The consumer clearing the
|
|
4730
|
+
* selection means there is nothing to look at, so the view goes back to the
|
|
4731
|
+
* default. A selection that merely resolved to nothing visible - the chain it
|
|
4732
|
+
* covers having been hidden - still stands, so throwing the camera back would
|
|
4733
|
+
* be answering a question nobody asked.
|
|
4734
|
+
*/
|
|
4735
|
+
function clearFocus(plugin, setClipRatio, resetCamera) {
|
|
4736
|
+
var _plugin$canvas3d;
|
|
4737
|
+
setClipRatio(null);
|
|
4738
|
+
plugin.managers.structure.focus.clear();
|
|
4739
|
+
if (resetCamera) (_plugin$canvas3d = plugin.canvas3d) === null || _plugin$canvas3d === void 0 || _plugin$canvas3d.requestCameraReset();
|
|
4740
|
+
}
|
|
4741
|
+
/**
|
|
4742
|
+
* Focuses a loci, resizing the focus shell first when this selection wants a
|
|
4743
|
+
* different reach than the last one did.
|
|
4744
|
+
*
|
|
4745
|
+
* The resize is asynchronous and the focus has to follow it - the shell is
|
|
4746
|
+
* sized before focusing so it is not drawn at the old reach and rebuilt - so
|
|
4747
|
+
* this hands back a teardown that abandons the focus if the effect is torn
|
|
4748
|
+
* down while the resize is still in flight.
|
|
4749
|
+
*
|
|
4750
|
+
* `currentShell` is the reach already configured, carried in a ref so that two
|
|
4751
|
+
* selections of the same kind do not each restate it.
|
|
4752
|
+
*/
|
|
4753
|
+
function focusWithShell(plugin, loci, includeNeighbours, currentShell, pluginRef, setClipRatio) {
|
|
4754
|
+
if (currentShell.current === includeNeighbours) {
|
|
4755
|
+
focusLoci(plugin, loci, setClipRatio);
|
|
4756
|
+
return;
|
|
4757
|
+
}
|
|
4758
|
+
let cancelled = false;
|
|
4759
|
+
currentShell.current = includeNeighbours;
|
|
4760
|
+
setFocusNeighbourhood(plugin, includeNeighbours).then(() => {
|
|
4761
|
+
if (cancelled || pluginRef.current !== plugin) return;
|
|
4762
|
+
focusLoci(plugin, loci, setClipRatio);
|
|
4763
|
+
});
|
|
4764
|
+
return () => {
|
|
4765
|
+
cancelled = true;
|
|
4766
|
+
};
|
|
4767
|
+
}
|
|
4768
|
+
/**
|
|
4769
|
+
* Makes `selection` the one thing that decides where the camera sits.
|
|
4770
|
+
*
|
|
4771
|
+
* Setting the prop frames whatever it covers; clearing it drops the focus and
|
|
4772
|
+
* zooms back out. The camera frames the selection's bounding sphere, so a range
|
|
4773
|
+
* or a whole chain is fitted rather than approached as a point - one residue is
|
|
4774
|
+
* just the smallest case of that.
|
|
2955
4775
|
*
|
|
2956
|
-
*
|
|
2957
|
-
*
|
|
2958
|
-
*
|
|
4776
|
+
* Residues are also marked, which is what draws Mol*'s ball-and-stick and
|
|
4777
|
+
* outline over them. Whole chains are not: those are shown by dimming the
|
|
4778
|
+
* chains around them instead, in `useChainHighlight`.
|
|
4779
|
+
*
|
|
4780
|
+
* The click subscription only reports the selection it was given, so a click
|
|
4781
|
+
* moves the camera only once the consumer accepts it and echoes it back -
|
|
4782
|
+
* which is what the prop being controlled is supposed to mean. Clicking still
|
|
4783
|
+
* marks immediately, through Mol*'s own focus behavior, so the structure
|
|
4784
|
+
* responds to a click whether or not the consumer wires the prop up.
|
|
2959
4785
|
*/
|
|
2960
|
-
function
|
|
4786
|
+
function useSelectionFocus({ hiddenChains, isReady, pluginRef, selection, setClipRatio }) {
|
|
4787
|
+
var _selection$chains, _selection$residues;
|
|
2961
4788
|
/**
|
|
2962
|
-
*
|
|
2963
|
-
*
|
|
2964
|
-
*
|
|
2965
|
-
*
|
|
2966
|
-
*
|
|
4789
|
+
* What this hook last pointed the camera at, as a key rather than the object
|
|
4790
|
+
* itself: a consumer echoing a selection back builds a new object each time,
|
|
4791
|
+
* and comparing identity would refocus on every render.
|
|
4792
|
+
*
|
|
4793
|
+
* Tracked here rather than compared against the previous prop so that a
|
|
4794
|
+
* selection made before the plugin was ready is still applied once it is,
|
|
4795
|
+
* and so that a plugin rebuilt underneath us - which comes up focused on
|
|
4796
|
+
* nothing - is not assumed to still be holding the old one.
|
|
2967
4797
|
*/
|
|
2968
4798
|
const focusedRef = useRef(null);
|
|
4799
|
+
/**
|
|
4800
|
+
* Whether the focus shell currently reaches beyond the selection, so the
|
|
4801
|
+
* behavior is only updated when the answer actually changes rather than on
|
|
4802
|
+
* every selection.
|
|
4803
|
+
*/
|
|
4804
|
+
const neighbourhoodRef = useRef(null);
|
|
4805
|
+
/**
|
|
4806
|
+
* What the camera should be pointed at, as a string. Hiding a chain changes
|
|
4807
|
+
* what there is to focus, so it belongs in here alongside the selection
|
|
4808
|
+
* itself - and comparing strings rather than objects is what keeps a consumer
|
|
4809
|
+
* echoing an equal selection back from refocusing on every render.
|
|
4810
|
+
*/
|
|
4811
|
+
const focusKey = selection ? `${selectionKey(selection)}#${[...hiddenChains].sort().join(",")}` : null;
|
|
4812
|
+
/**
|
|
4813
|
+
* Whether the selection names chains and nothing else, which is the shape
|
|
4814
|
+
* shown by dimming the chains around it rather than by focusing it.
|
|
4815
|
+
*/
|
|
4816
|
+
const chainsOnly = Boolean((selection === null || selection === void 0 || (_selection$chains = selection.chains) === null || _selection$chains === void 0 ? void 0 : _selection$chains.length) && !((_selection$residues = selection.residues) === null || _selection$residues === void 0 ? void 0 : _selection$residues.length));
|
|
2969
4817
|
useEffect(() => {
|
|
4818
|
+
var _chosen$chains;
|
|
2970
4819
|
const plugin = pluginRef.current;
|
|
2971
4820
|
if (!plugin || !isReady) {
|
|
2972
4821
|
focusedRef.current = null;
|
|
4822
|
+
neighbourhoodRef.current = null;
|
|
2973
4823
|
return;
|
|
2974
4824
|
}
|
|
2975
|
-
|
|
2976
|
-
|
|
2977
|
-
|
|
2978
|
-
|
|
2979
|
-
|
|
2980
|
-
|
|
4825
|
+
if (focusKey === focusedRef.current) return;
|
|
4826
|
+
focusedRef.current = focusKey;
|
|
4827
|
+
if (focusKey === null) {
|
|
4828
|
+
clearFocus(plugin, setClipRatio, true);
|
|
4829
|
+
return;
|
|
4830
|
+
}
|
|
4831
|
+
const chosen = selection;
|
|
4832
|
+
const loci = lociForSelection(plugin, chosen, hiddenChains);
|
|
4833
|
+
if (!loci) {
|
|
4834
|
+
clearFocus(plugin, setClipRatio, false);
|
|
4835
|
+
return;
|
|
4836
|
+
}
|
|
4837
|
+
if (chainsOnly) {
|
|
2981
4838
|
plugin.managers.structure.focus.clear();
|
|
2982
|
-
(
|
|
4839
|
+
frameLoci(plugin, loci);
|
|
4840
|
+
setClipRatio(null);
|
|
2983
4841
|
return;
|
|
2984
4842
|
}
|
|
2985
|
-
|
|
2986
|
-
if (!loci) return;
|
|
2987
|
-
const focused = plugin.managers.structure.focus.behaviors.current.value;
|
|
2988
|
-
if (!focused || !StructureElement.Loci.areEqual(focused.loci, loci)) plugin.managers.structure.focus.setFromLoci(loci);
|
|
2989
|
-
setClipRatio(focusResidue(plugin, loci));
|
|
4843
|
+
return focusWithShell(plugin, loci, !((_chosen$chains = chosen.chains) === null || _chosen$chains === void 0 ? void 0 : _chosen$chains.length), neighbourhoodRef, pluginRef, setClipRatio);
|
|
2990
4844
|
}, [
|
|
2991
|
-
|
|
4845
|
+
focusKey,
|
|
2992
4846
|
isReady,
|
|
2993
4847
|
setClipRatio
|
|
2994
4848
|
]);
|
|
2995
4849
|
}
|
|
2996
4850
|
//#endregion
|
|
2997
|
-
//#region src/core/ProteinStructureViewer/hooks/
|
|
4851
|
+
//#region src/core/ProteinStructureViewer/hooks/useSelectionReadout.ts
|
|
4852
|
+
/**
|
|
4853
|
+
* Tracks the residue under the pointer, deduplicated, and passes the event on
|
|
4854
|
+
* to the consumer.
|
|
4855
|
+
*
|
|
4856
|
+
* Mol* emits hover events continuously, so a residue the pointer is resting on
|
|
4857
|
+
* would otherwise cost a state update per event. The index alone does not
|
|
4858
|
+
* identify one: loading a new structure into the same plugin renumbers from
|
|
4859
|
+
* zero, so the residue now at an index is not the one that was there before.
|
|
4860
|
+
* Comparing the label as well is enough, because the readout this drives is
|
|
4861
|
+
* built from the label and the index and from nothing else.
|
|
4862
|
+
*/
|
|
4863
|
+
function useResidueHoverState(onResidueHover) {
|
|
4864
|
+
const [hoveredResidue, setHoveredResidue] = useState(null);
|
|
4865
|
+
return {
|
|
4866
|
+
handleResidueHover: useCallback((residue) => {
|
|
4867
|
+
setHoveredResidue((prev) => {
|
|
4868
|
+
if (residue === null) return prev === null ? prev : null;
|
|
4869
|
+
const label = residueLabel(residue);
|
|
4870
|
+
return prev !== null && prev.index === residue.index && prev.label === label ? prev : {
|
|
4871
|
+
index: residue.index,
|
|
4872
|
+
label
|
|
4873
|
+
};
|
|
4874
|
+
});
|
|
4875
|
+
onResidueHover === null || onResidueHover === void 0 || onResidueHover(residue);
|
|
4876
|
+
}, [onResidueHover]),
|
|
4877
|
+
hoveredResidue
|
|
4878
|
+
};
|
|
4879
|
+
}
|
|
4880
|
+
/**
|
|
4881
|
+
* Derives the legend's readouts from what is hovered and what is selected.
|
|
4882
|
+
*
|
|
4883
|
+
* The viewer already knows everything they need - the label, the pLDDT, the
|
|
4884
|
+
* overlay value - so they are worked out here rather than asked of the
|
|
4885
|
+
* consumer. A readout covering several residues reports the mean of each,
|
|
4886
|
+
* which is the only reading that survives a range or a whole chain.
|
|
4887
|
+
*/
|
|
4888
|
+
function useSelectionReadout({ hoveredResidue, isReady, plddt, pluginRef, residueOverlay, residuesByChainRef, selection }) {
|
|
4889
|
+
const [resolved, setResolved] = useState(null);
|
|
4890
|
+
/**
|
|
4891
|
+
* What the selection covers has to be read off the structure, since a
|
|
4892
|
+
* selection can be made without a click ever naming anything: a lone residue
|
|
4893
|
+
* is named the way the click path names it, so the two readouts cannot
|
|
4894
|
+
* disagree, and a chain is expanded to the residues it actually holds rather
|
|
4895
|
+
* than to the span between its ends.
|
|
4896
|
+
*/
|
|
4897
|
+
useEffect(() => {
|
|
4898
|
+
var _residuesByChainRef$c;
|
|
4899
|
+
const plugin = pluginRef.current;
|
|
4900
|
+
if (!plugin || !isReady || isEmptySelection(selection)) {
|
|
4901
|
+
setResolved(null);
|
|
4902
|
+
return;
|
|
4903
|
+
}
|
|
4904
|
+
const chosen = selection;
|
|
4905
|
+
const residues = selectionResidues(chosen, (_residuesByChainRef$c = residuesByChainRef.current) !== null && _residuesByChainRef$c !== void 0 ? _residuesByChainRef$c : /* @__PURE__ */ new Map());
|
|
4906
|
+
if (residues.length === 0) {
|
|
4907
|
+
setResolved(null);
|
|
4908
|
+
return;
|
|
4909
|
+
}
|
|
4910
|
+
if (residues.length > 1) {
|
|
4911
|
+
setResolved({
|
|
4912
|
+
label: selectionLabel(chosen, residues.length),
|
|
4913
|
+
residues
|
|
4914
|
+
});
|
|
4915
|
+
return;
|
|
4916
|
+
}
|
|
4917
|
+
const loci = lociForSelection(plugin, chosen);
|
|
4918
|
+
const residue = loci && residueRefFromLoci(loci);
|
|
4919
|
+
setResolved(residue ? {
|
|
4920
|
+
label: residueLabel(residue),
|
|
4921
|
+
residues
|
|
4922
|
+
} : null);
|
|
4923
|
+
}, [isReady, selection && selectionKey(selection)]);
|
|
4924
|
+
const buildReadout = useCallback((label, residues) => ({
|
|
4925
|
+
label,
|
|
4926
|
+
plddt: meanOverResidues(residues, (i) => plddt === null || plddt === void 0 ? void 0 : plddt[i]),
|
|
4927
|
+
value: meanOverResidues(residues, (i) => residueOverlay === null || residueOverlay === void 0 ? void 0 : residueOverlay.values.get(i)),
|
|
4928
|
+
residueCount: residues.length
|
|
4929
|
+
}), [plddt, residueOverlay]);
|
|
4930
|
+
return {
|
|
4931
|
+
hoveredReadout: useMemo(() => hoveredResidue === null ? null : buildReadout(hoveredResidue.label, [hoveredResidue.index]), [hoveredResidue, buildReadout]),
|
|
4932
|
+
selectedReadout: useMemo(() => resolved === null ? null : buildReadout(resolved.label, resolved.residues), [resolved, buildReadout])
|
|
4933
|
+
};
|
|
4934
|
+
}
|
|
4935
|
+
//#endregion
|
|
4936
|
+
//#region src/core/ProteinStructureViewer/hooks/useStructureColoring.ts
|
|
2998
4937
|
/**
|
|
2999
|
-
*
|
|
3000
|
-
*
|
|
4938
|
+
* Decides what is coloring the structure and keeps that theme's data current.
|
|
4939
|
+
*
|
|
4940
|
+
* Three themes compete for the same representations, in a fixed order: a
|
|
4941
|
+
* residue value overlay, then pLDDT scores, then per-chain colors. Only one
|
|
4942
|
+
* can be applied, so the precedence lives here rather than being spread across
|
|
4943
|
+
* the hooks that own each theme's data - and the legend resolves what to
|
|
4944
|
+
* describe the same way, so the two cannot disagree about what is on screen.
|
|
3001
4945
|
*
|
|
3002
4946
|
* Recoloring happens in place: the camera is left where it is, so selecting or
|
|
3003
4947
|
* switching an overlay does not zoom back out to the default view.
|
|
3004
4948
|
*/
|
|
3005
|
-
function
|
|
4949
|
+
function useStructureColoring({ chainColorThemeRef, chainColors, hasPlddt, isReady, mode, overlay, pluginRef, residueValueThemeRef }) {
|
|
3006
4950
|
useEffect(() => {
|
|
3007
4951
|
const plugin = pluginRef.current;
|
|
3008
|
-
const
|
|
3009
|
-
|
|
4952
|
+
const residueTheme = residueValueThemeRef.current;
|
|
4953
|
+
const chainTheme = chainColorThemeRef.current;
|
|
4954
|
+
if (!plugin || !residueTheme || !chainTheme || !isReady) return;
|
|
4955
|
+
chainTheme.setState(chainColors);
|
|
3010
4956
|
if (overlay) {
|
|
3011
4957
|
var _overlay$colorScale, _overlay$min;
|
|
3012
|
-
|
|
4958
|
+
residueTheme.setState({
|
|
3013
4959
|
colorScale: (_overlay$colorScale = overlay.colorScale) !== null && _overlay$colorScale !== void 0 ? _overlay$colorScale : PLASMA_COLOR_SCALE,
|
|
3014
4960
|
max: overlay.max,
|
|
3015
4961
|
min: (_overlay$min = overlay.min) !== null && _overlay$min !== void 0 ? _overlay$min : 0,
|
|
@@ -3017,33 +4963,51 @@ function useResidueOverlay({ hasPlddt, isReady, mode, overlay, pluginRef, residu
|
|
|
3017
4963
|
values: overlay.values
|
|
3018
4964
|
});
|
|
3019
4965
|
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);
|
|
4966
|
+
return;
|
|
3026
4967
|
}
|
|
4968
|
+
residueTheme.setState({
|
|
4969
|
+
mode,
|
|
4970
|
+
values: /* @__PURE__ */ new Map()
|
|
4971
|
+
});
|
|
4972
|
+
applyColorTheme(plugin, hasPlddt ? PLDDT_THEME_NAME : FALLBACK_THEME_NAME);
|
|
3027
4973
|
}, [
|
|
3028
4974
|
overlay,
|
|
3029
4975
|
hasPlddt,
|
|
3030
4976
|
isReady,
|
|
3031
|
-
mode
|
|
4977
|
+
mode,
|
|
4978
|
+
chainColors
|
|
3032
4979
|
]);
|
|
3033
4980
|
}
|
|
3034
4981
|
//#endregion
|
|
4982
|
+
//#region src/core/ProteinStructureViewer/ProteinStructureViewer.types.ts
|
|
4983
|
+
/** Pixel dimensions each resolution produces, for documentation and labels. */
|
|
4984
|
+
const DOWNLOAD_RESOLUTIONS = {
|
|
4985
|
+
high: "3840x2160",
|
|
4986
|
+
low: "1280x720",
|
|
4987
|
+
maximum: "7680x4320",
|
|
4988
|
+
medium: "1920x1080"
|
|
4989
|
+
};
|
|
4990
|
+
//#endregion
|
|
3035
4991
|
//#region src/core/ProteinStructureViewer/index.tsx
|
|
3036
4992
|
const _excluded$1 = [
|
|
3037
4993
|
"backgroundColor",
|
|
4994
|
+
"chainColors",
|
|
4995
|
+
"disableChainHighlightOnHover",
|
|
4996
|
+
"download",
|
|
4997
|
+
"hiddenChains",
|
|
4998
|
+
"onChainVisibilityChange",
|
|
4999
|
+
"onChainsChange",
|
|
5000
|
+
"molstarSpec",
|
|
3038
5001
|
"onResidueClick",
|
|
3039
5002
|
"onResidueHover",
|
|
3040
|
-
"
|
|
3041
|
-
"
|
|
5003
|
+
"onSelectionChange",
|
|
5004
|
+
"structure",
|
|
3042
5005
|
"plddt",
|
|
3043
5006
|
"residueOverlay",
|
|
3044
|
-
"
|
|
5007
|
+
"selection",
|
|
3045
5008
|
"sequenceViewerBackgroundColor",
|
|
3046
5009
|
"showAxes",
|
|
5010
|
+
"showChainLegend",
|
|
3047
5011
|
"showLegend",
|
|
3048
5012
|
"showSequenceViewer",
|
|
3049
5013
|
"stats"
|
|
@@ -3104,64 +5068,125 @@ function resolveScaleProps(overlay, hasPlddt) {
|
|
|
3104
5068
|
};
|
|
3105
5069
|
}
|
|
3106
5070
|
var ProteinStructureViewer_default = memo(forwardRef((props, ref) => {
|
|
3107
|
-
|
|
5071
|
+
var _selection$chains;
|
|
5072
|
+
const { backgroundColor, chainColors: chainColorOverrides, disableChainHighlightOnHover = false, download, hiddenChains: hiddenChainsProp, onChainVisibilityChange, onChainsChange, molstarSpec, onResidueClick, onResidueHover, onSelectionChange, structure, plddt, residueOverlay, selection = null, sequenceViewerBackgroundColor, showAxes = true, showChainLegend = true, showLegend = true, showSequenceViewer = true, stats } = props, rest = _objectWithoutProperties(props, _excluded$1);
|
|
3108
5073
|
const theme = useTheme();
|
|
3109
5074
|
const mode = getMode({ theme });
|
|
3110
5075
|
const semanticColors = getSemanticColors({ theme });
|
|
3111
5076
|
const pluginMountRef = useRef(null);
|
|
3112
|
-
const [hoveredResidue, setHoveredResidue] = useState(null);
|
|
3113
|
-
/**
|
|
3114
|
-
* Label for the selected residue, read back off the structure rather than
|
|
3115
|
-
* remembered from the click that selected it, so the readout follows the
|
|
3116
|
-
* prop however the selection was made.
|
|
3117
|
-
*/
|
|
3118
|
-
const [selectedLabel, setSelectedLabel] = useState(null);
|
|
3119
5077
|
const hasPlddt = Boolean(plddt && plddt.length > 0);
|
|
3120
|
-
const
|
|
3121
|
-
|
|
5078
|
+
const processedStructure = useMemo(() => hasPlddt ? injectPlddt(structure, plddt) : structure, [
|
|
5079
|
+
structure,
|
|
3122
5080
|
plddt,
|
|
3123
5081
|
hasPlddt
|
|
3124
5082
|
]);
|
|
3125
|
-
const
|
|
3126
|
-
|
|
3127
|
-
|
|
3128
|
-
|
|
3129
|
-
|
|
3130
|
-
|
|
3131
|
-
|
|
3132
|
-
|
|
3133
|
-
|
|
5083
|
+
const bgColor = useMemo(() => {
|
|
5084
|
+
var _semanticColors$base;
|
|
5085
|
+
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$base.backgroundPrimary, FALLBACK_BACKGROUND_COLOR[mode]);
|
|
5086
|
+
}, [
|
|
5087
|
+
backgroundColor,
|
|
5088
|
+
mode,
|
|
5089
|
+
semanticColors
|
|
5090
|
+
]);
|
|
5091
|
+
const edgeColor = useMemo(() => {
|
|
5092
|
+
var _semanticColors$base2;
|
|
5093
|
+
return themeColor(semanticColors === null || semanticColors === void 0 || (_semanticColors$base2 = semanticColors.base) === null || _semanticColors$base2 === void 0 ? void 0 : _semanticColors$base2.borderPrimary, FALLBACK_EDGE_COLOR);
|
|
5094
|
+
}, [semanticColors]);
|
|
5095
|
+
const highlightColor = useMemo(() => {
|
|
5096
|
+
var _semanticColors$base3;
|
|
5097
|
+
return themeColor(semanticColors === null || semanticColors === void 0 || (_semanticColors$base3 = semanticColors.base) === null || _semanticColors$base3 === void 0 ? void 0 : _semanticColors$base3.fillSelected, FALLBACK_HIGHLIGHT_COLOR);
|
|
5098
|
+
}, [semanticColors]);
|
|
5099
|
+
const { handleResidueHover, hoveredResidue } = useResidueHoverState(onResidueHover);
|
|
5100
|
+
const handleSelectionClear = useCallback(() => {
|
|
5101
|
+
onSelectionChange === null || onSelectionChange === void 0 || onSelectionChange(null);
|
|
5102
|
+
}, [onSelectionChange]);
|
|
5103
|
+
/**
|
|
5104
|
+
* Chains the selection covers whole, which is what makes a chain caption a
|
|
5105
|
+
* toggle rather than a one-way switch. Keyed on its contents because the
|
|
5106
|
+
* set is pushed into the views Mol* renders, where a fresh object every
|
|
5107
|
+
* render would be a fresh push every render.
|
|
5108
|
+
*/
|
|
5109
|
+
const selectedChainsKey = [...(_selection$chains = selection === null || selection === void 0 ? void 0 : selection.chains) !== null && _selection$chains !== void 0 ? _selection$chains : []].sort().join("\0");
|
|
5110
|
+
const selectedChains = useMemo(() => new Set(selectedChainsKey === "" ? [] : selectedChainsKey.split("\0")), [selectedChainsKey]);
|
|
5111
|
+
/**
|
|
5112
|
+
* Clicking a chain selects it; clicking the selected chain again clears it.
|
|
5113
|
+
*
|
|
5114
|
+
* A whole chain is reported as the chain it is, not as the hundreds of
|
|
5115
|
+
* residue indices it stands for, so echoing it back costs nothing. Only a
|
|
5116
|
+
* selection that is exactly this one chain toggles off - with a residue or
|
|
5117
|
+
* another chain also selected, the click is narrowing to this chain rather
|
|
5118
|
+
* than undoing itself.
|
|
5119
|
+
*/
|
|
5120
|
+
const handleChainSelect = useCallback((chainId) => {
|
|
5121
|
+
var _selection$chains2, _selection$residues;
|
|
5122
|
+
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);
|
|
5123
|
+
onSelectionChange === null || onSelectionChange === void 0 || onSelectionChange(isOnlyThisChain ? null : { chains: [chainId] });
|
|
5124
|
+
}, [onSelectionChange, selection]);
|
|
5125
|
+
/**
|
|
5126
|
+
* Dims every other chain while a chain's name is pointed at, in the legend
|
|
5127
|
+
* or in the sequence panel's captions, and leaves the selected chain lit
|
|
5128
|
+
* once the pointer has gone.
|
|
5129
|
+
*
|
|
5130
|
+
* Reached through a ref because the two ends need each other: dimming
|
|
5131
|
+
* other chains takes the plugin, which the hook below creates, and that
|
|
5132
|
+
* hook has to be handed the callback to give the captions it renders. This
|
|
5133
|
+
* one is stable and forwards to whatever the highlight hook installs once
|
|
5134
|
+
* there is a plugin for it to talk to.
|
|
5135
|
+
*/
|
|
5136
|
+
const highlightChainRef = useRef(() => void 0);
|
|
5137
|
+
const highlightChain = useCallback((chainId) => {
|
|
5138
|
+
highlightChainRef.current(chainId);
|
|
5139
|
+
}, []);
|
|
5140
|
+
const [chains, setChains] = useState([]);
|
|
5141
|
+
const { colors: chainColors, hidden: hiddenChains, toggleChain } = useChains({
|
|
5142
|
+
chainColors: chainColorOverrides,
|
|
5143
|
+
chains,
|
|
5144
|
+
hiddenChains: hiddenChainsProp,
|
|
5145
|
+
onChainVisibilityChange
|
|
5146
|
+
});
|
|
5147
|
+
const { chainColorThemeRef, chains: loadedChains, isReady, loadCount, pluginRef, residuesByChainRef, residueValueThemeRef, setClipRatio } = useMolstarPlugin({
|
|
5148
|
+
backgroundColor: bgColor,
|
|
5149
|
+
chainColors,
|
|
3134
5150
|
containerRef: pluginMountRef,
|
|
3135
|
-
|
|
3136
|
-
|
|
3137
|
-
return themeColor(semanticColors === null || semanticColors === void 0 || (_semanticColors$base2 = semanticColors.base) === null || _semanticColors$base2 === void 0 ? void 0 : _semanticColors$base2.borderPrimary, FALLBACK_EDGE_COLOR);
|
|
3138
|
-
}, [semanticColors]),
|
|
5151
|
+
download,
|
|
5152
|
+
edgeColor,
|
|
3139
5153
|
hasPlddt,
|
|
3140
|
-
|
|
3141
|
-
|
|
3142
|
-
return themeColor(semanticColors === null || semanticColors === void 0 || (_semanticColors$base3 = semanticColors.base) === null || _semanticColors$base3 === void 0 ? void 0 : _semanticColors$base3.fillSelected, FALLBACK_HIGHLIGHT_COLOR);
|
|
3143
|
-
}, [semanticColors]),
|
|
5154
|
+
hiddenChains,
|
|
5155
|
+
highlightColor,
|
|
3144
5156
|
mode,
|
|
5157
|
+
molstarSpec,
|
|
5158
|
+
onChainHover: highlightChain,
|
|
5159
|
+
onChainSelect: handleChainSelect,
|
|
5160
|
+
onChainToggle: toggleChain,
|
|
3145
5161
|
onResidueClick,
|
|
3146
|
-
onResidueHover:
|
|
3147
|
-
|
|
3148
|
-
|
|
3149
|
-
|
|
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,
|
|
3159
|
-
pdb: processedPdb,
|
|
5162
|
+
onResidueHover: handleResidueHover,
|
|
5163
|
+
onSelectionChange,
|
|
5164
|
+
onSelectionClear: handleSelectionClear,
|
|
5165
|
+
selectedChains,
|
|
3160
5166
|
sequenceViewerBackgroundColor,
|
|
3161
5167
|
showAxes,
|
|
3162
|
-
showSequenceViewer
|
|
5168
|
+
showSequenceViewer,
|
|
5169
|
+
structure: processedStructure
|
|
5170
|
+
});
|
|
5171
|
+
highlightChainRef.current = useChainHighlight({
|
|
5172
|
+
disabled: disableChainHighlightOnHover,
|
|
5173
|
+
hiddenChains,
|
|
5174
|
+
loadCount,
|
|
5175
|
+
pluginRef,
|
|
5176
|
+
selectedChains
|
|
3163
5177
|
});
|
|
3164
|
-
|
|
5178
|
+
useEffect(() => {
|
|
5179
|
+
setChains(loadedChains);
|
|
5180
|
+
}, [loadedChains]);
|
|
5181
|
+
const onChainsChangeRef = useRef(onChainsChange);
|
|
5182
|
+
onChainsChangeRef.current = onChainsChange;
|
|
5183
|
+
useEffect(() => {
|
|
5184
|
+
var _onChainsChangeRef$cu;
|
|
5185
|
+
(_onChainsChangeRef$cu = onChainsChangeRef.current) === null || _onChainsChangeRef$cu === void 0 || _onChainsChangeRef$cu.call(onChainsChangeRef, loadedChains);
|
|
5186
|
+
}, [loadedChains]);
|
|
5187
|
+
useStructureColoring({
|
|
5188
|
+
chainColorThemeRef,
|
|
5189
|
+
chainColors,
|
|
3165
5190
|
hasPlddt,
|
|
3166
5191
|
isReady,
|
|
3167
5192
|
mode,
|
|
@@ -3169,46 +5194,49 @@ var ProteinStructureViewer_default = memo(forwardRef((props, ref) => {
|
|
|
3169
5194
|
pluginRef,
|
|
3170
5195
|
residueValueThemeRef
|
|
3171
5196
|
});
|
|
3172
|
-
|
|
5197
|
+
useSelectionFocus({
|
|
5198
|
+
hiddenChains,
|
|
3173
5199
|
isReady,
|
|
3174
5200
|
pluginRef,
|
|
3175
|
-
|
|
5201
|
+
selection,
|
|
3176
5202
|
setClipRatio
|
|
3177
5203
|
});
|
|
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
|
-
}, [
|
|
5204
|
+
const { hoveredReadout, selectedReadout } = useSelectionReadout({
|
|
5205
|
+
hoveredResidue,
|
|
3188
5206
|
isReady,
|
|
5207
|
+
plddt,
|
|
3189
5208
|
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
|
-
]);
|
|
5209
|
+
residueOverlay,
|
|
5210
|
+
residuesByChainRef,
|
|
5211
|
+
selection
|
|
5212
|
+
});
|
|
3206
5213
|
const scaleProps = useMemo(() => resolveScaleProps(residueOverlay, hasPlddt), [residueOverlay, hasPlddt]);
|
|
5214
|
+
/**
|
|
5215
|
+
* What a chain's swatch can show follows whatever is painting the
|
|
5216
|
+
* structure, in the same order the color key resolves in.
|
|
5217
|
+
*
|
|
5218
|
+
* Chain coloring gives each chain one color of its own. pLDDT gives every
|
|
5219
|
+
* chain the same four bands, which says they are colored by confidence
|
|
5220
|
+
* rather than telling them apart - so the swatch carries the whole key,
|
|
5221
|
+
* quartered. An overlay is continuous and has no discrete colors to put in
|
|
5222
|
+
* a swatch at all, so the rows keep their labels and toggles and the color
|
|
5223
|
+
* key beside them does the describing.
|
|
5224
|
+
*/
|
|
5225
|
+
const chainColoringActive = !residueOverlay && !hasPlddt;
|
|
5226
|
+
const plddtColoringActive = !residueOverlay && hasPlddt;
|
|
3207
5227
|
return /* @__PURE__ */ jsxs(ViewerRoot, _objectSpread2(_objectSpread2({
|
|
3208
5228
|
ref,
|
|
3209
5229
|
showSequenceViewer
|
|
3210
5230
|
}, rest), {}, { children: [/* @__PURE__ */ jsx(PluginMount, { ref: pluginMountRef }), showLegend && /* @__PURE__ */ jsx(StructureLegend, _objectSpread2({
|
|
5231
|
+
chainBandColors: plddtColoringActive ? PLDDT_BAND_COLORS : void 0,
|
|
5232
|
+
chainColors: chainColoringActive ? chainColors : void 0,
|
|
5233
|
+
chains: showChainLegend ? chains : [],
|
|
5234
|
+
hiddenChains,
|
|
3211
5235
|
hoveredResidue: hoveredReadout,
|
|
5236
|
+
onChainHover: highlightChain,
|
|
5237
|
+
onChainSelect: handleChainSelect,
|
|
5238
|
+
onChainToggle: toggleChain,
|
|
5239
|
+
selectedChains,
|
|
3212
5240
|
selectedResidue: selectedReadout,
|
|
3213
5241
|
showSequenceViewer,
|
|
3214
5242
|
stats: stats !== null && stats !== void 0 ? stats : []
|
|
@@ -3690,4 +5718,4 @@ const StackedBarChart = (props) => {
|
|
|
3690
5718
|
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
5719
|
};
|
|
3692
5720
|
//#endregion
|
|
3693
|
-
export { HeatmapChart_default as HeatmapChart, PLASMA_COLOR_SCALE, PLDDT_COLOR_SCALE, ProteinStructureViewer_default as ProteinStructureViewer, StackedBarChart, injectPlddtIntoPdb, sampleColorScale, toCssGradient };
|
|
5721
|
+
export { DOWNLOAD_RESOLUTIONS, HeatmapChart_default as HeatmapChart, PLASMA_COLOR_SCALE, PLDDT_COLOR_SCALE, ProteinStructureViewer_default as ProteinStructureViewer, StackedBarChart, detectStructureFormat, injectPlddt, injectPlddtIntoMmcif, injectPlddtIntoPdb, sampleColorScale, toCssGradient };
|