@czi-sds/data-viz 2.4.3 → 2.5.1
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/ProteinStructureScene.cjs.d.ts +2 -0
- package/dist/ProteinStructureScene.cjs.js +5 -0
- package/dist/ProteinStructureScene.esm.d.ts +2 -0
- package/dist/ProteinStructureScene.esm.js +3 -0
- package/dist/ProteinStructureViewer.cjs.d.ts +3 -2
- package/dist/ProteinStructureViewer.cjs.js +9 -5
- package/dist/ProteinStructureViewer.esm.d.ts +3 -2
- package/dist/ProteinStructureViewer.esm.js +3 -2
- package/dist/StackedBarChart.cjs.d.ts +1 -1
- package/dist/StackedBarChart.esm.d.ts +1 -1
- package/dist/index.cjs.d.ts +4 -3
- package/dist/index.cjs.js +9 -5
- package/dist/index.esm.d.ts +4 -3
- package/dist/index.esm.js +3 -2
- package/dist/shared/HeatmapChart.cjs.js +2 -1
- package/dist/shared/ProteinStructureViewer.cjs.js +481 -1368
- package/dist/shared/ProteinStructureViewer.esm.js +456 -1314
- package/dist/shared/StackedBarChart.cjs.js +2 -1
- package/dist/shared/chunk.cjs.js +29 -0
- package/dist/shared/index2.cjs.d.ts +317 -54
- package/dist/shared/index2.esm.d.ts +316 -55
- package/dist/shared/index3.cjs.d.ts +66 -163
- package/dist/shared/index3.esm.d.ts +67 -162
- package/dist/shared/index4.cjs.d.ts +166 -0
- package/dist/shared/index4.esm.d.ts +166 -0
- package/dist/shared/objectSpread2.cjs.js +0 -28
- package/dist/shared/renderStructureImage.cjs.js +2360 -0
- package/dist/shared/renderStructureImage.esm.js +2157 -0
- package/package.json +12 -2
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"use client";
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const require_chunk = require("./chunk.cjs.js");
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const require_objectSpread2 = require("./objectSpread2.cjs.js");
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const require_renderStructureImage = require("./renderStructureImage.cjs.js");
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const require_colorScales = require("./colorScales.cjs.js");
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let react = require("react");
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let _emotion_styled = require("@emotion/styled");
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_emotion_styled =
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_emotion_styled = require_chunk.__toESM(_emotion_styled);
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let react_jsx_runtime = require("react/jsx-runtime");
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let molstar_lib_mol_math_linear_algebra = require("molstar/lib/mol-math/linear-algebra");
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let molstar_lib_mol_model_loci = require("molstar/lib/mol-model/loci");
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let molstar_lib_mol_data_int = require("molstar/lib/mol-data/int");
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let molstar_lib_mol_model_structure = require("molstar/lib/mol-model/structure");
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let _czi_sds_components = require("@czi-sds/components");
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let _mui_material_styles = require("@mui/material/styles");
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let _phosphor_icons_react = require("@phosphor-icons/react");
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let molstar_lib_mol_model_structure = require("molstar/lib/mol-model/structure");
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let molstar_lib_mol_plugin_state_helpers_structure_transparency = require("molstar/lib/mol-plugin-state/helpers/structure-transparency");
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let molstar_lib_mol_plugin_ui = require("molstar/lib/mol-plugin-ui");
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let molstar_lib_mol_plugin_ui_react18 = require("molstar/lib/mol-plugin-ui/react18");
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let molstar_lib_mol_plugin_ui_spec = require("molstar/lib/mol-plugin-ui/spec");
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let molstar_lib_mol_plugin_behavior = require("molstar/lib/mol-plugin/behavior");
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let molstar_lib_mol_plugin_behavior_static_state = require("molstar/lib/mol-plugin/behavior/static/state");
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let molstar_lib_mol_plugin_config = require("molstar/lib/mol-plugin/config");
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let molstar_lib_mol_repr_representation = require("molstar/lib/mol-repr/representation");
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let rxjs = require("rxjs");
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let molstar_lib_mol_model_loci = require("molstar/lib/mol-model/loci");
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let molstar_lib_mol_plugin_ui_base = require("molstar/lib/mol-plugin-ui/base");
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let molstar_lib_mol_util_input_input_observer = require("molstar/lib/mol-util/input/input-observer");
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let rxjs_operators = require("rxjs/operators");
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let molstar_lib_mol_data_int = require("molstar/lib/mol-data/int");
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let _mui_material = require("@mui/material");
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let molstar_lib_mol_plugin_state_objects = require("molstar/lib/mol-plugin-state/objects");
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let molstar_lib_mol_plugin_ui_sequence = require("molstar/lib/mol-plugin-ui/sequence");
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@@ -31,13 +33,7 @@ let molstar_lib_mol_util = require("molstar/lib/mol-util");
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let molstar_lib_mol_util_param_definition = require("molstar/lib/mol-util/param-definition");
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let molstar_lib_mol_plugin_ui_toast = require("molstar/lib/mol-plugin-ui/toast");
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let molstar_lib_mol_plugin_ui_viewport = require("molstar/lib/mol-plugin-ui/viewport");
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let molstar_lib_mol_util_color = require("molstar/lib/mol-util/color");
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let molstar_lib_mol_plugin_commands = require("molstar/lib/mol-plugin/commands");
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let molstar_lib_mol_math_linear_algebra = require("molstar/lib/mol-math/linear-algebra");
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let molstar_lib_mol_model_structure_model_types = require("molstar/lib/mol-model/structure/model/types");
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let molstar_lib_mol_theme_label = require("molstar/lib/mol-theme/label");
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let molstar_lib_mol_script_language_builder = require("molstar/lib/mol-script/language/builder");
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let molstar_lib_mol_model_props_common_custom_element_property = require("molstar/lib/mol-model-props/common/custom-element-property");
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let molstar_lib_mol_plugin_behavior_dynamic_selection_structure_focus_representation = require("molstar/lib/mol-plugin/behavior/dynamic/selection/structure-focus-representation");
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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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*/
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const VIEWER_CONTAINER_NAME = "sds-structure-viewer";
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/**
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* Height reserved for the sequence panel along the bottom
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* width above which it grows. Measured against the
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* the page, so a viewer embedded in a wider page
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* Height reserved for the sequence panel along the bottom when the consumer
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* sets none, and the viewer width above which it grows. Measured against the
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* container above rather than the page, so a viewer embedded in a wider page
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* sizes to the room it has.
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*
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* The legend sits directly on top of the panel and offsets itself by
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* same
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* Copies that drifted would leave the legend floating off the
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* The legend sits directly on top of the panel and offsets itself by the same
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* heights at the same breakpoint, so it reads them from here rather than
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* restating them. Copies that drifted would leave the legend floating off the
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* panel.
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*/
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const SEQUENCE_HEIGHT = "max(104px, 30%)";
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const SEQUENCE_HEIGHT_WIDE = "max(134px, 32%)";
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/**
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* The sequence panel's height below `WIDE_VIEWER` and at or above it. A height
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* the consumer sets holds at every width, a number is read as pixels, and an
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* empty string leaves the defaults in place, as it would in a React style.
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*/
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function sequenceHeights(height) {
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if (height === void 0 || height === "") return {
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base: SEQUENCE_HEIGHT,
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wide: SEQUENCE_HEIGHT_WIDE
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};
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const css = typeof height === "number" ? `${height}px` : height;
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return {
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base: css,
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wide: css
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};
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}
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/**
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* The element Mol* mounts into.
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*
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* This has to be its own node rather than the root: Mol* takes ownership of its
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/*
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* Mol* puts the sequence panel in its "top" region; move it to the bottom and
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* shrink the main viewport region to match, so the structure sits above the
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* sequence rather than behind it. The panel grows on wider viewers
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* viewport region's offset follows it.
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* sequence rather than behind it. The panel grows on wider viewers unless the
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* consumer has set its height, and the viewport region's offset follows it.
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*/
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${(props) => {
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const { showSequenceViewer } = props;
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const { sequenceViewerHeight, showSequenceViewer } = props;
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const height = sequenceHeights(sequenceViewerHeight);
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const mainBottom = showSequenceViewer ? height.base : "0";
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const mainBottomWide = showSequenceViewer ? height.wide : "0";
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return `
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.msp-plugin .msp-layout-region.msp-layout-top {
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display: ${showSequenceViewer ? "block" : "none"} !important;
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position: absolute !important;
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inset: auto 0 0 0 !important;
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height: ${
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height: ${height.base} !important;
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}
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.msp-plugin .msp-layout-region.msp-layout-main {
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top: 0 !important;
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left: 0 !important;
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right: 0 !important;
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bottom: ${
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bottom: ${mainBottom} !important;
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}
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@container ${VIEWER_CONTAINER_NAME} (min-width: 880px) {
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.msp-plugin .msp-layout-region.msp-layout-top {
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height: ${
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height: ${height.wide} !important;
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}
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.msp-plugin .msp-layout-region.msp-layout-main {
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bottom: ${
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bottom: ${mainBottomWide} !important;
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}
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}
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`;
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${(props) => {
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const spaces = (0, _czi_sds_components.getSpaces)(props);
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const { showSequenceViewer } = props;
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const { sequenceViewerHeight, showSequenceViewer } = props;
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const height = sequenceHeights(sequenceViewerHeight);
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return `
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right: ${spaces === null || spaces === void 0 ? void 0 : spaces.m}px;
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gap: ${spaces === null || spaces === void 0 ? void 0 : spaces.xs}px;
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padding-bottom: ${spaces === null || spaces === void 0 ? void 0 : spaces.m}px;
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bottom: ${showSequenceViewer ?
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bottom: ${showSequenceViewer ? height.base : "0"};
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/*
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* Track the sequence panel as it grows on wider viewers. The panel is
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* would part the legend from it on a viewer narrower than its page.
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*/
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@container ${VIEWER_CONTAINER_NAME} (min-width: 880px) {
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bottom: ${showSequenceViewer ?
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bottom: ${showSequenceViewer ? height.wide : "0"};
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}
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/* Spacer balancing the axes widget pinned in the opposite corner. */
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* residue takes priority so the user can inspect others without losing their
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* selection.
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*/
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function StructureLegend({ chainBandColors, chainColors, chains = [], hiddenChains, hoveredResidue = null, onChainHover, onChainSelect, onChainToggle, scale, scaleLabel, scaleMax = null, scaleMin = 0, scaleTooltip, scaleTooltipProps, selectedChains, selectedResidue = null, showSequenceViewer, stats, valueLabel }) {
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function StructureLegend({ chainBandColors, chainColors, chains = [], hiddenChains, hoveredResidue = null, onChainHover, onChainSelect, onChainToggle, scale, scaleLabel, scaleMax = null, scaleMin = 0, scaleTooltip, scaleTooltipProps, selectedChains, selectedResidue = null, sequenceViewerHeight, showSequenceViewer, stats, valueLabel }) {
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var _activeResidue$residu, _stats$, _stats$2, _stats$3;
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const activeResidue = hoveredResidue !== null && hoveredResidue !== void 0 ? hoveredResidue : selectedResidue;
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const showResidue = activeResidue !== null;
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showResidue ? readoutSlot("pLDDT", activeResidue.plddt, residueCount) : (_stats$3 = stats[2]) !== null && _stats$3 !== void 0 ? _stats$3 : null
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];
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return /* @__PURE__ */ (0, react_jsx_runtime.jsxs)(LegendOverlay, {
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sequenceViewerHeight,
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showSequenceViewer,
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children: [/* @__PURE__ */ (0, react_jsx_runtime.jsx)(StatsGrid, { children: Array.from({ length: SLOT_COUNT }, (_, i) => {
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var _slots$i;
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});
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}
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//#endregion
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//#region
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//#region src/core/ProteinStructureViewer/hooks/useCamera.ts
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/**
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* rest, in ms. Mol* draws on demand, so a camera that has stopped stops the
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* draws, and a trackball still coasting after a drag keeps pushing this back.
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*/
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/**
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* Keeps the camera in step with the camera props after a structure is up:
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function useCamera({ framedOrientationRef, highlights, isReady, onCameraChange, orientation, pluginRef, projection, sceneRef }) {
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const highlightsRef = (0, react.useRef)(highlights);
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highlightsRef.current = highlights;
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const onCameraChangeRef = (0, react.useRef)(onCameraChange);
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onCameraChangeRef.current = onCameraChange;
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(0, react.useEffect)(() => {
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var _pluginRef$current;
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const canvas3d = (_pluginRef$current = pluginRef.current) === null || _pluginRef$current === void 0 ? void 0 : _pluginRef$current.canvas3d;
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if (!canvas3d || !isReady || !projection) return;
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if (canvas3d.props.camera.mode === projection) return;
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canvas3d.setProps({ camera: { mode: projection } });
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}, [
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]);
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(0, react.useEffect)(() => {
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const scene = sceneRef.current;
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if (!scene || !isReady) return;
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if (orientation === framedOrientationRef.current) return;
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framedOrientationRef.current = orientation;
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if (!orientation) return;
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scene.orient(orientation, highlightsRef.current, 250);
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}, [
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(0, react.useEffect)(() => {
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var _pluginRef$current2;
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const canvas3d = (_pluginRef$current2 = pluginRef.current) === null || _pluginRef$current2 === void 0 ? void 0 : _pluginRef$current2.canvas3d;
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|
757
|
+
if (!canvas3d || !isReady) return;
|
|
758
|
+
let timer;
|
|
759
|
+
let reported = null;
|
|
760
|
+
const subscription = canvas3d.didDraw.subscribe(() => {
|
|
761
|
+
if (!onCameraChangeRef.current) return;
|
|
762
|
+
clearTimeout(timer);
|
|
763
|
+
timer = setTimeout(() => {
|
|
764
|
+
var _onCameraChangeRef$cu;
|
|
765
|
+
if (canvas3d.camera.transition.inTransition) return;
|
|
766
|
+
const state = require_renderStructureImage.readCameraState(canvas3d);
|
|
767
|
+
if (reported && require_renderStructureImage.camerasEqual(reported, state)) return;
|
|
768
|
+
reported = state;
|
|
769
|
+
(_onCameraChangeRef$cu = onCameraChangeRef.current) === null || _onCameraChangeRef$cu === void 0 || _onCameraChangeRef$cu.call(onCameraChangeRef, state);
|
|
770
|
+
}, CAMERA_SETTLE_MS);
|
|
715
771
|
});
|
|
716
|
-
|
|
772
|
+
return () => {
|
|
773
|
+
subscription.unsubscribe();
|
|
774
|
+
clearTimeout(timer);
|
|
775
|
+
};
|
|
776
|
+
}, [isReady, pluginRef]);
|
|
717
777
|
}
|
|
718
778
|
//#endregion
|
|
719
779
|
//#region src/core/ProteinStructureViewer/hooks/useChainHighlight.ts
|
|
@@ -733,13 +793,20 @@ const CHAIN_DIM_TRANSPARENCY = .65;
|
|
|
733
793
|
* part name and stopping at the comma is what keeps `A` from also matching the
|
|
734
794
|
* chain named `AA`.
|
|
735
795
|
*/
|
|
736
|
-
const COMPONENT_CHAIN_ID = /structure-component-(?:polymer|ligand)-([^,]+)/;
|
|
796
|
+
const COMPONENT_CHAIN_ID = /structure-component-(?:polymer|ligand|highlight)-([^,]+)/;
|
|
797
|
+
/** The one component spanning chains: the surface over the visible ones. */
|
|
798
|
+
const SURFACE_COMPONENT = /structure-component-surface(?:,|$)/;
|
|
737
799
|
/** The chain a component was built for, or undefined if it is not a chain's. */
|
|
738
800
|
function componentChainId(component) {
|
|
739
801
|
var _component$key, _COMPONENT_CHAIN_ID$e;
|
|
740
802
|
const key = (_component$key = component.key) !== null && _component$key !== void 0 ? _component$key : component.cell.transform.ref;
|
|
741
803
|
return (_COMPONENT_CHAIN_ID$e = COMPONENT_CHAIN_ID.exec(key)) === null || _COMPONENT_CHAIN_ID$e === void 0 ? void 0 : _COMPONENT_CHAIN_ID$e[1];
|
|
742
804
|
}
|
|
805
|
+
/** True for the surface, which draws every visible chain in one component. */
|
|
806
|
+
function isSurfaceComponent(component) {
|
|
807
|
+
var _component$key2;
|
|
808
|
+
return SURFACE_COMPONENT.test((_component$key2 = component.key) !== null && _component$key2 !== void 0 ? _component$key2 : component.cell.transform.ref);
|
|
809
|
+
}
|
|
743
810
|
/** Every chain component of every loaded structure, polymers and ligands. */
|
|
744
811
|
function structureComponents(plugin) {
|
|
745
812
|
return plugin.managers.structure.hierarchy.current.structures.flatMap((entry) => entry.components);
|
|
@@ -760,11 +827,11 @@ function chainsKey(chains) {
|
|
|
760
827
|
* arriving before the first load looks like. It is applied again after the load
|
|
761
828
|
* rather than being taken as done.
|
|
762
829
|
*/
|
|
763
|
-
function dimChainsOutside(
|
|
830
|
+
function dimChainsOutside(_x3, _x4) {
|
|
764
831
|
return _dimChainsOutside.apply(this, arguments);
|
|
765
832
|
}
|
|
766
833
|
function _dimChainsOutside() {
|
|
767
|
-
_dimChainsOutside = _asyncToGenerator(function* (plugin, lit) {
|
|
834
|
+
_dimChainsOutside = require_renderStructureImage._asyncToGenerator(function* (plugin, lit) {
|
|
768
835
|
const components = structureComponents(plugin);
|
|
769
836
|
if (components.length === 0) return false;
|
|
770
837
|
yield (0, molstar_lib_mol_plugin_state_helpers_structure_transparency.clearStructureTransparency)(plugin, components);
|
|
@@ -773,15 +840,24 @@ function _dimChainsOutside() {
|
|
|
773
840
|
const chainId = componentChainId(component);
|
|
774
841
|
return chainId !== void 0 && !lit.has(chainId);
|
|
775
842
|
});
|
|
776
|
-
if (dimmed.length
|
|
777
|
-
|
|
778
|
-
var _ref = _asyncToGenerator(function* (structure) {
|
|
843
|
+
if (dimmed.length > 0) yield (0, molstar_lib_mol_plugin_state_helpers_structure_transparency.setStructureTransparency)(plugin, dimmed, CHAIN_DIM_TRANSPARENCY, function() {
|
|
844
|
+
var _ref = require_renderStructureImage._asyncToGenerator(function* (structure) {
|
|
779
845
|
return molstar_lib_mol_model_structure.Structure.toStructureElementLoci(structure);
|
|
780
846
|
});
|
|
781
847
|
return function(_x) {
|
|
782
848
|
return _ref.apply(this, arguments);
|
|
783
849
|
};
|
|
784
850
|
}());
|
|
851
|
+
const surfaces = components.filter(isSurfaceComponent);
|
|
852
|
+
if (surfaces.length > 0) yield (0, molstar_lib_mol_plugin_state_helpers_structure_transparency.setStructureTransparency)(plugin, surfaces, CHAIN_DIM_TRANSPARENCY, function() {
|
|
853
|
+
var _ref2 = require_renderStructureImage._asyncToGenerator(function* (structure) {
|
|
854
|
+
var _lociOutsideChains;
|
|
855
|
+
return (_lociOutsideChains = require_renderStructureImage.lociOutsideChains(structure, lit)) !== null && _lociOutsideChains !== void 0 ? _lociOutsideChains : molstar_lib_mol_model_loci.EmptyLoci;
|
|
856
|
+
});
|
|
857
|
+
return function(_x2) {
|
|
858
|
+
return _ref2.apply(this, arguments);
|
|
859
|
+
};
|
|
860
|
+
}());
|
|
785
861
|
return true;
|
|
786
862
|
});
|
|
787
863
|
return _dimChainsOutside.apply(this, arguments);
|
|
@@ -806,7 +882,7 @@ function _dimChainsOutside() {
|
|
|
806
882
|
* came to rest on, instead of working through a queue of hovers that have
|
|
807
883
|
* already been left.
|
|
808
884
|
*/
|
|
809
|
-
function useChainHighlight({ disabled, hiddenChains, loadCount, pluginRef, selectedChains }) {
|
|
885
|
+
function useChainHighlight({ disabled, hiddenChains, loadCount, pluginRef, sceneVersion, selectedChains }) {
|
|
810
886
|
const hoveredRef = (0, react.useRef)(null);
|
|
811
887
|
/**
|
|
812
888
|
* The chains left lit on the canvas as it stands. A freshly loaded structure
|
|
@@ -834,7 +910,7 @@ function useChainHighlight({ disabled, hiddenChains, loadCount, pluginRef, selec
|
|
|
834
910
|
if (!hoverOff && hovered !== null && !hidden.has(hovered)) return new Set([hovered]);
|
|
835
911
|
return new Set([...selected].filter((chainId) => !hidden.has(chainId)));
|
|
836
912
|
}, []);
|
|
837
|
-
const settle = (0, react.useCallback)(_asyncToGenerator(function* () {
|
|
913
|
+
const settle = (0, react.useCallback)(require_renderStructureImage._asyncToGenerator(function* () {
|
|
838
914
|
if (committingRef.current) return;
|
|
839
915
|
committingRef.current = true;
|
|
840
916
|
try {
|
|
@@ -866,51 +942,14 @@ function useChainHighlight({ disabled, hiddenChains, loadCount, pluginRef, selec
|
|
|
866
942
|
(0, react.useEffect)(() => {
|
|
867
943
|
shownRef.current = chainsKey(/* @__PURE__ */ new Set());
|
|
868
944
|
settle();
|
|
869
|
-
}, [
|
|
945
|
+
}, [
|
|
946
|
+
loadCount,
|
|
947
|
+
sceneVersion,
|
|
948
|
+
settle
|
|
949
|
+
]);
|
|
870
950
|
return highlightChain;
|
|
871
951
|
}
|
|
872
952
|
//#endregion
|
|
873
|
-
//#region src/common/chainColors.ts
|
|
874
|
-
/**
|
|
875
|
-
* Default colors for telling chains apart, in assignment order.
|
|
876
|
-
*
|
|
877
|
-
* The Okabe-Ito qualitative palette, which is built to stay distinguishable
|
|
878
|
-
* under every common form of color blindness - the reason to prefer it over a
|
|
879
|
-
* hand-picked set, since a complex is read by which chain is which and a
|
|
880
|
-
* viewer that collapses two of them into one color stops answering that.
|
|
881
|
-
*
|
|
882
|
-
* Its black is left out: the canvas inverts with the theme, so a chain painted
|
|
883
|
-
* black would vanish against the dark background. The rest carry enough
|
|
884
|
-
* lightness to hold up against both.
|
|
885
|
-
*
|
|
886
|
-
* Chains past the end of the palette wrap around to the start.
|
|
887
|
-
*/
|
|
888
|
-
const CHAIN_COLOR_PALETTE = [
|
|
889
|
-
"#009E73",
|
|
890
|
-
"#0072B2",
|
|
891
|
-
"#E69F00",
|
|
892
|
-
"#CC79A7",
|
|
893
|
-
"#56B4E9",
|
|
894
|
-
"#D55E00",
|
|
895
|
-
"#F0E442"
|
|
896
|
-
];
|
|
897
|
-
/**
|
|
898
|
-
* Assigns each chain a color, in the order given, with `overrides` taking
|
|
899
|
-
* precedence by `chainId`.
|
|
900
|
-
*
|
|
901
|
-
* Palette positions are spent on every chain whether or not it is overridden,
|
|
902
|
-
* so overriding one chain does not shift the colors of the others.
|
|
903
|
-
*/
|
|
904
|
-
function chainColorMap(chainIds, overrides) {
|
|
905
|
-
const colors = /* @__PURE__ */ new Map();
|
|
906
|
-
chainIds.forEach((chainId, i) => {
|
|
907
|
-
var _overrides$chainId;
|
|
908
|
-
const fallback = CHAIN_COLOR_PALETTE[i % CHAIN_COLOR_PALETTE.length];
|
|
909
|
-
colors.set(chainId, (_overrides$chainId = overrides === null || overrides === void 0 ? void 0 : overrides[chainId]) !== null && _overrides$chainId !== void 0 ? _overrides$chainId : fallback);
|
|
910
|
-
});
|
|
911
|
-
return colors;
|
|
912
|
-
}
|
|
913
|
-
//#endregion
|
|
914
953
|
//#region src/core/ProteinStructureViewer/hooks/useChains.ts
|
|
915
954
|
/**
|
|
916
955
|
* Reconciles the chains found in the structure with the visibility and coloring
|
|
@@ -944,7 +983,7 @@ function useChains({ chainColors, chains, hiddenChains, onChainVisibilityChange
|
|
|
944
983
|
const hiddenKey = [...isControlled ? hiddenChains : ownHidden].sort().join("\0");
|
|
945
984
|
const hidden = (0, react.useMemo)(() => new Set(hiddenKey === "" ? [] : hiddenKey.split("\0")), [hiddenKey]);
|
|
946
985
|
return {
|
|
947
|
-
colors: (0, react.useMemo)(() => chainColorMap(chainIds, chainColors), [chainIds.map((id) => {
|
|
986
|
+
colors: (0, react.useMemo)(() => require_renderStructureImage.chainColorMap(chainIds, chainColors), [chainIds.map((id) => {
|
|
948
987
|
var _chainColors$id;
|
|
949
988
|
return `${id}:${(_chainColors$id = chainColors === null || chainColors === void 0 ? void 0 : chainColors[id]) !== null && _chainColors$id !== void 0 ? _chainColors$id : ""}`;
|
|
950
989
|
}).join("\0")]),
|
|
@@ -1578,159 +1617,6 @@ function useResidueMarkers({ containerRef, residueColors, sequenceWrapper }) {
|
|
|
1578
1617
|
});
|
|
1579
1618
|
}
|
|
1580
1619
|
//#endregion
|
|
1581
|
-
//#region src/core/ProteinStructureViewer/utils/selection.ts
|
|
1582
|
-
/**
|
|
1583
|
-
* A stable string for a selection, for comparing one against another.
|
|
1584
|
-
*
|
|
1585
|
-
* A consumer holding the selection in state hands back a new object on every
|
|
1586
|
-
* render, so identity says nothing about whether the selection changed. Order
|
|
1587
|
-
* is normalized too: `{ residues: [2, 1] }` and `{ residues: [1, 2] }` select
|
|
1588
|
-
* the same residues and must not read as a change.
|
|
1589
|
-
*/
|
|
1590
|
-
function selectionKey(selection) {
|
|
1591
|
-
var _selection$residues, _selection$chains;
|
|
1592
|
-
const residues = [...new Set((_selection$residues = selection.residues) !== null && _selection$residues !== void 0 ? _selection$residues : [])].sort((a, b) => a - b);
|
|
1593
|
-
return `${[...new Set((_selection$chains = selection.chains) !== null && _selection$chains !== void 0 ? _selection$chains : [])].sort().join(",")}|${residues.join(",")}`;
|
|
1594
|
-
}
|
|
1595
|
-
/** True when the selection names nothing at all. */
|
|
1596
|
-
function isEmptySelection(selection) {
|
|
1597
|
-
var _selection$residues2, _selection$chains2;
|
|
1598
|
-
if (!selection) return true;
|
|
1599
|
-
return !((_selection$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$chains2.length);
|
|
1600
|
-
}
|
|
1601
|
-
/**
|
|
1602
|
-
* The residues a selection covers, ascending and without repeats.
|
|
1603
|
-
*
|
|
1604
|
-
* Chains are expanded through `residuesByChain`, which was read off the loaded
|
|
1605
|
-
* structure, so a chain contributes exactly the residues it holds rather than
|
|
1606
|
-
* the span between its ends. A residue named directly and also carried by a
|
|
1607
|
-
* selected chain is counted once.
|
|
1608
|
-
*/
|
|
1609
|
-
function selectionResidues(selection, residuesByChain) {
|
|
1610
|
-
var _selection$residues3, _selection$chains3;
|
|
1611
|
-
const residues = new Set((_selection$residues3 = selection.residues) !== null && _selection$residues3 !== void 0 ? _selection$residues3 : []);
|
|
1612
|
-
for (const chainId of (_selection$chains3 = selection.chains) !== null && _selection$chains3 !== void 0 ? _selection$chains3 : []) {
|
|
1613
|
-
var _residuesByChain$get;
|
|
1614
|
-
for (const index of (_residuesByChain$get = residuesByChain.get(chainId)) !== null && _residuesByChain$get !== void 0 ? _residuesByChain$get : []) residues.add(index);
|
|
1615
|
-
}
|
|
1616
|
-
return [...residues].sort((a, b) => a - b);
|
|
1617
|
-
}
|
|
1618
|
-
/**
|
|
1619
|
-
* Names a selection for the legend's readout.
|
|
1620
|
-
*
|
|
1621
|
-
* A single chain is named as one, since "Chain A" says more than the number of
|
|
1622
|
-
* residues it happens to hold. Anything else is reported as a count, which is
|
|
1623
|
-
* the only thing true of every shape a selection can take. A lone residue is
|
|
1624
|
-
* named by the caller instead, which reads it back off the structure to get its
|
|
1625
|
-
* three-letter code and the number the file gives it.
|
|
1626
|
-
*/
|
|
1627
|
-
function selectionLabel(selection, residueCount) {
|
|
1628
|
-
var _selection$chains4, _selection$residues4;
|
|
1629
|
-
const chains = (_selection$chains4 = selection.chains) !== null && _selection$chains4 !== void 0 ? _selection$chains4 : [];
|
|
1630
|
-
if (chains.length === 1 && !((_selection$residues4 = selection.residues) === null || _selection$residues4 === void 0 ? void 0 : _selection$residues4.length)) return `Chain ${chains[0]}`;
|
|
1631
|
-
return `${residueCount} residues`;
|
|
1632
|
-
}
|
|
1633
|
-
/** The mean of the values `read` returns, ignoring residues without one. */
|
|
1634
|
-
function meanOverResidues(residues, read) {
|
|
1635
|
-
let sum = 0;
|
|
1636
|
-
let count = 0;
|
|
1637
|
-
for (const index of residues) {
|
|
1638
|
-
const value = read(index);
|
|
1639
|
-
if (value === null || value === void 0) continue;
|
|
1640
|
-
sum += value;
|
|
1641
|
-
count++;
|
|
1642
|
-
}
|
|
1643
|
-
return count === 0 ? null : sum / count;
|
|
1644
|
-
}
|
|
1645
|
-
//#endregion
|
|
1646
|
-
//#region src/core/ProteinStructureViewer/utils/residueLoci.ts
|
|
1647
|
-
/**
|
|
1648
|
-
* Every atom the predicate accepts, as geometry Mol* can focus, frame and mark,
|
|
1649
|
-
* or undefined when it accepts none.
|
|
1650
|
-
*
|
|
1651
|
-
* One pass over the structure rather than a pass per residue: a whole-chain
|
|
1652
|
-
* selection names hundreds of residues, and resolving them one at a time would
|
|
1653
|
-
* walk the structure once for each.
|
|
1654
|
-
*
|
|
1655
|
-
* Atoms are bucketed by the unit they belong to because element indices are
|
|
1656
|
-
* unit-local. That bucketing is also what lets a result span a chain break: it
|
|
1657
|
-
* carries an entry per unit, which is what a range across two chains needs and
|
|
1658
|
-
* what a single unit-local entry cannot express.
|
|
1659
|
-
*
|
|
1660
|
-
* Whole residues are collected rather than one atom each, since the caller
|
|
1661
|
-
* frames the camera on the loci's bounding sphere and a lone atom would zoom
|
|
1662
|
-
* far closer than the residue warrants.
|
|
1663
|
-
*/
|
|
1664
|
-
function lociMatching(structure, matches) {
|
|
1665
|
-
const location = molstar_lib_mol_model_structure.StructureElement.Location.create(structure);
|
|
1666
|
-
const elements = [];
|
|
1667
|
-
for (const unit of structure.units) {
|
|
1668
|
-
location.unit = unit;
|
|
1669
|
-
const indices = [];
|
|
1670
|
-
for (let i = 0; i < unit.elements.length; i++) {
|
|
1671
|
-
location.element = unit.elements[i];
|
|
1672
|
-
if (matches(location)) indices.push(i);
|
|
1673
|
-
}
|
|
1674
|
-
if (indices.length > 0) elements.push({
|
|
1675
|
-
indices,
|
|
1676
|
-
unit
|
|
1677
|
-
});
|
|
1678
|
-
}
|
|
1679
|
-
if (elements.length === 0) return void 0;
|
|
1680
|
-
return molstar_lib_mol_model_structure.StructureElement.Loci(structure, elements.map(({ indices, unit }) => ({
|
|
1681
|
-
indices: molstar_lib_mol_data_int.OrderedSet.ofSortedArray(indices),
|
|
1682
|
-
unit
|
|
1683
|
-
})));
|
|
1684
|
-
}
|
|
1685
|
-
/**
|
|
1686
|
-
* Every atom of the residues a selection covers, within one structure.
|
|
1687
|
-
*
|
|
1688
|
-
* `hiddenChains` is subtracted from the result. A hidden chain is not drawn, so
|
|
1689
|
-
* geometry built from it would have nothing to sit on: Mol*'s focus
|
|
1690
|
-
* representation draws its own ball-and-stick from whatever is focused, in a
|
|
1691
|
-
* part of the state tree the chain's own visibility does not reach, and a
|
|
1692
|
-
* hidden chain left in the loci would keep showing up there after its cartoon
|
|
1693
|
-
* had gone.
|
|
1694
|
-
*/
|
|
1695
|
-
function lociForSelectionInStructure(structure, selection, hiddenChains) {
|
|
1696
|
-
var _selection$residues, _selection$chains;
|
|
1697
|
-
if (isEmptySelection(selection)) return void 0;
|
|
1698
|
-
const residues = new Set((_selection$residues = selection.residues) !== null && _selection$residues !== void 0 ? _selection$residues : []);
|
|
1699
|
-
const chains = new Set((_selection$chains = selection.chains) !== null && _selection$chains !== void 0 ? _selection$chains : []);
|
|
1700
|
-
return lociMatching(structure, (location) => {
|
|
1701
|
-
const chainId = molstar_lib_mol_model_structure.StructureProperties.chain.auth_asym_id(location);
|
|
1702
|
-
if (hiddenChains === null || hiddenChains === void 0 ? void 0 : hiddenChains.has(chainId)) return false;
|
|
1703
|
-
return residues.has(molstar_lib_mol_model_structure.StructureProperties.residue.key(location)) || chains.has(chainId);
|
|
1704
|
-
});
|
|
1705
|
-
}
|
|
1706
|
-
/**
|
|
1707
|
-
* Every atom of the residues between two 0-based indices, inclusive.
|
|
1708
|
-
*
|
|
1709
|
-
* A contiguous span is tested by comparison rather than by expanding it into a
|
|
1710
|
-
* set of indices: this runs on every residue a drag crosses, and a drag can
|
|
1711
|
-
* span the whole structure.
|
|
1712
|
-
*/
|
|
1713
|
-
function lociForResidueRange(structure, min, max) {
|
|
1714
|
-
return lociMatching(structure, (location) => {
|
|
1715
|
-
const index = molstar_lib_mol_model_structure.StructureProperties.residue.key(location);
|
|
1716
|
-
return index >= min && index <= max;
|
|
1717
|
-
});
|
|
1718
|
-
}
|
|
1719
|
-
/**
|
|
1720
|
-
* The same, across every structure loaded into a plugin. Results are merged
|
|
1721
|
-
* into the first structure that matched: a loci belongs to one structure, and
|
|
1722
|
-
* the residue index space already spans them as though they were one.
|
|
1723
|
-
*/
|
|
1724
|
-
function lociForSelection(plugin, selection, hiddenChains) {
|
|
1725
|
-
for (const entry of plugin.managers.structure.hierarchy.current.structures) {
|
|
1726
|
-
var _entry$cell$obj;
|
|
1727
|
-
const structure = (_entry$cell$obj = entry.cell.obj) === null || _entry$cell$obj === void 0 ? void 0 : _entry$cell$obj.data;
|
|
1728
|
-
if (!structure) continue;
|
|
1729
|
-
const loci = lociForSelectionInStructure(structure, selection, hiddenChains);
|
|
1730
|
-
if (loci) return loci;
|
|
1731
|
-
}
|
|
1732
|
-
}
|
|
1733
|
-
//#endregion
|
|
1734
1620
|
//#region src/core/ProteinStructureViewer/utils/residueRef.ts
|
|
1735
1621
|
/**
|
|
1736
1622
|
* Reads the residue a loci points at, or null when it points at nothing the
|
|
@@ -1821,7 +1707,7 @@ function extendToRange(loci, anchor) {
|
|
|
1821
1707
|
if (from.index === to.index) return loci;
|
|
1822
1708
|
const min = Math.min(from.index, to.index);
|
|
1823
1709
|
const max = Math.max(from.index, to.index);
|
|
1824
|
-
return (_lociForResidueRange = lociForResidueRange(loci.structure, min, max)) !== null && _lociForResidueRange !== void 0 ? _lociForResidueRange : loci;
|
|
1710
|
+
return (_lociForResidueRange = require_renderStructureImage.lociForResidueRange(loci.structure, min, max)) !== null && _lociForResidueRange !== void 0 ? _lociForResidueRange : loci;
|
|
1825
1711
|
}
|
|
1826
1712
|
//#endregion
|
|
1827
1713
|
//#region src/core/ProteinStructureViewer/components/SequenceView/hooks/useHoveredResidue.ts
|
|
@@ -2459,138 +2345,6 @@ function createSequenceView(viewSettings) {
|
|
|
2459
2345
|
};
|
|
2460
2346
|
}
|
|
2461
2347
|
//#endregion
|
|
2462
|
-
//#region src/core/ProteinStructureViewer/utils/axes.ts
|
|
2463
|
-
/**
|
|
2464
|
-
* The orientation axes widget, as Mol* parameterizes it.
|
|
2465
|
-
*
|
|
2466
|
-
* Shared rather than declared where it is used, because two different parts of
|
|
2467
|
-
* Mol* take the same shape: the live canvas takes it as
|
|
2468
|
-
* `camera.helper.axes`, and the screenshot helper takes it as its own `axes`,
|
|
2469
|
-
* so an image can carry the widget or leave it out independently of the view
|
|
2470
|
-
* it was captured from.
|
|
2471
|
-
*/
|
|
2472
|
-
const AXES_ON = {
|
|
2473
|
-
name: "on",
|
|
2474
|
-
params: {
|
|
2475
|
-
alpha: .51,
|
|
2476
|
-
colorX: 16711680,
|
|
2477
|
-
colorY: 32768,
|
|
2478
|
-
colorZ: 255,
|
|
2479
|
-
labelColorX: 8421504,
|
|
2480
|
-
labelColorY: 8421504,
|
|
2481
|
-
labelColorZ: 8421504,
|
|
2482
|
-
labelOpacity: 1,
|
|
2483
|
-
labelScale: .25,
|
|
2484
|
-
labelX: "X",
|
|
2485
|
-
labelY: "Y",
|
|
2486
|
-
labelZ: "Z",
|
|
2487
|
-
location: "bottom-left",
|
|
2488
|
-
locationOffsetX: 0,
|
|
2489
|
-
locationOffsetY: 0,
|
|
2490
|
-
originColor: 8421504,
|
|
2491
|
-
planeColorXY: 8421504,
|
|
2492
|
-
planeColorXZ: 8421504,
|
|
2493
|
-
planeColorYZ: 8421504,
|
|
2494
|
-
radiusScale: .075,
|
|
2495
|
-
scale: .15,
|
|
2496
|
-
showLabels: false,
|
|
2497
|
-
showPlanes: true
|
|
2498
|
-
}
|
|
2499
|
-
};
|
|
2500
|
-
const AXES_OFF = {
|
|
2501
|
-
name: "off",
|
|
2502
|
-
params: {}
|
|
2503
|
-
};
|
|
2504
|
-
//#endregion
|
|
2505
|
-
//#region src/core/ProteinStructureViewer/utils/color.ts
|
|
2506
|
-
/** Parses `#RRGGBB` (or `RRGGBB`) into a Mol* `Color`. */
|
|
2507
|
-
function parseHexColor(hex) {
|
|
2508
|
-
const h = hex.replace("#", "");
|
|
2509
|
-
return molstar_lib_mol_util_color.Color.fromRgb(parseInt(h.substring(0, 2), 16), parseInt(h.substring(2, 4), 16), parseInt(h.substring(4, 6), 16));
|
|
2510
|
-
}
|
|
2511
|
-
/**
|
|
2512
|
-
* Parses a theme color into a Mol* `Color`, falling back when the token is
|
|
2513
|
-
* missing or is a format Mol* cannot consume (theme values are hex in practice,
|
|
2514
|
-
* but the palette types allow any CSS color string).
|
|
2515
|
-
*/
|
|
2516
|
-
function themeColor(value, fallback) {
|
|
2517
|
-
const candidate = value === null || value === void 0 ? void 0 : value.trim();
|
|
2518
|
-
return parseHexColor(candidate !== void 0 && /^#?[0-9a-f]{6}$/i.test(candidate) ? candidate : fallback);
|
|
2519
|
-
}
|
|
2520
|
-
/**
|
|
2521
|
-
* Neutral fill for residues with no overlay value. Sits between the light and
|
|
2522
|
-
* dark backgrounds so unhighlighted geometry stays legible in both modes.
|
|
2523
|
-
*/
|
|
2524
|
-
function neutralResidueColor(mode) {
|
|
2525
|
-
const g = mode === "dark" ? 100 : 180;
|
|
2526
|
-
return molstar_lib_mol_util_color.Color.fromRgb(g, g, g);
|
|
2527
|
-
}
|
|
2528
|
-
//#endregion
|
|
2529
|
-
//#region src/core/ProteinStructureViewer/utils/screenshot.ts
|
|
2530
|
-
/**
|
|
2531
|
-
* Each resolution as the Mol* preset that produces it: 1280x720, 1920x1080,
|
|
2532
|
-
* 3840x2160, 7680x4320. Named here rather than given as dimensions so the
|
|
2533
|
-
* aspect stays Mol*'s to choose.
|
|
2534
|
-
*
|
|
2535
|
-
* Mol*'s own `viewport` preset - the canvas at its current size - is left out
|
|
2536
|
-
* deliberately: it makes the image depend on how big the viewer happens to be
|
|
2537
|
-
* on screen, which is not something a caller asking for "high" is asking for.
|
|
2538
|
-
*/
|
|
2539
|
-
const RESOLUTION_PRESETS = {
|
|
2540
|
-
high: "ultra-hd",
|
|
2541
|
-
low: "hd",
|
|
2542
|
-
maximum: "8k-ultra-hd",
|
|
2543
|
-
medium: "full-hd"
|
|
2544
|
-
};
|
|
2545
|
-
/** Painted behind the structure when a background is asked for but unreadable. */
|
|
2546
|
-
const FALLBACK_BACKGROUND = "#ffffff";
|
|
2547
|
-
/**
|
|
2548
|
-
* Downloads the structure as a PNG.
|
|
2549
|
-
*
|
|
2550
|
-
* Mol*'s screenshot helper renders its own pass rather than reading the canvas
|
|
2551
|
-
* back, so the image is drawn fresh at the requested size and carries its own
|
|
2552
|
-
* transparency and axes settings - none of which disturb the view on screen.
|
|
2553
|
-
*
|
|
2554
|
-
* A named background is the one exception. The helper only chooses between
|
|
2555
|
-
* transparent and whatever the renderer is already painting, so a color has to
|
|
2556
|
-
* be put on the canvas for the length of the capture and taken off afterwards.
|
|
2557
|
-
* `finally` is what guarantees the second half: leaving a figure's background
|
|
2558
|
-
* behind on the viewer would be a worse bug than a failed download.
|
|
2559
|
-
*/
|
|
2560
|
-
function downloadStructureImage(_x) {
|
|
2561
|
-
return _downloadStructureImage.apply(this, arguments);
|
|
2562
|
-
}
|
|
2563
|
-
function _downloadStructureImage() {
|
|
2564
|
-
_downloadStructureImage = _asyncToGenerator(function* (plugin, options = {}) {
|
|
2565
|
-
const helper = plugin.helpers.viewportScreenshot;
|
|
2566
|
-
if (!helper) return;
|
|
2567
|
-
const { backgroundColor, filename, resolution = "medium", showAxes } = options;
|
|
2568
|
-
const transparent = backgroundColor === void 0;
|
|
2569
|
-
helper.behaviors.values.next(require_objectSpread2._objectSpread2(require_objectSpread2._objectSpread2({}, helper.behaviors.values.value), {}, {
|
|
2570
|
-
axes: showAxes ? AXES_ON : AXES_OFF,
|
|
2571
|
-
format: {
|
|
2572
|
-
name: "png",
|
|
2573
|
-
params: {}
|
|
2574
|
-
},
|
|
2575
|
-
resolution: {
|
|
2576
|
-
name: RESOLUTION_PRESETS[resolution],
|
|
2577
|
-
params: {}
|
|
2578
|
-
},
|
|
2579
|
-
transparent
|
|
2580
|
-
}));
|
|
2581
|
-
const canvas3d = plugin.canvas3d;
|
|
2582
|
-
const painted = canvas3d === null || canvas3d === void 0 ? void 0 : canvas3d.props.renderer.backgroundColor;
|
|
2583
|
-
const overrideBackground = !transparent && canvas3d !== void 0;
|
|
2584
|
-
if (overrideBackground) canvas3d === null || canvas3d === void 0 || canvas3d.setProps({ renderer: { backgroundColor: themeColor(backgroundColor, FALLBACK_BACKGROUND) } });
|
|
2585
|
-
try {
|
|
2586
|
-
yield helper.download(filename);
|
|
2587
|
-
} finally {
|
|
2588
|
-
if (overrideBackground && painted !== void 0) canvas3d === null || canvas3d === void 0 || canvas3d.setProps({ renderer: { backgroundColor: painted } });
|
|
2589
|
-
}
|
|
2590
|
-
});
|
|
2591
|
-
return _downloadStructureImage.apply(this, arguments);
|
|
2592
|
-
}
|
|
2593
|
-
//#endregion
|
|
2594
2348
|
//#region src/core/ProteinStructureViewer/components/Viewport/constants.ts
|
|
2595
2349
|
/**
|
|
2596
2350
|
* Fraction of the bounding sphere radius within which the camera still counts
|
|
@@ -2693,7 +2447,7 @@ function useCameraReset() {
|
|
|
2693
2447
|
]);
|
|
2694
2448
|
return {
|
|
2695
2449
|
cameraChanged,
|
|
2696
|
-
resetCamera: (0, react.useCallback)(_asyncToGenerator(function* () {
|
|
2450
|
+
resetCamera: (0, react.useCallback)(require_renderStructureImage._asyncToGenerator(function* () {
|
|
2697
2451
|
yield molstar_lib_mol_plugin_commands.PluginCommands.Camera.Reset(plugin, { durationMs: 250 });
|
|
2698
2452
|
yield new Promise((resolve) => setTimeout(resolve, 250));
|
|
2699
2453
|
yield molstar_lib_mol_plugin_commands.PluginCommands.Camera.ResetAxes(plugin, { durationMs: 250 });
|
|
@@ -2753,22 +2507,32 @@ function createViewportView(viewSettings) {
|
|
|
2753
2507
|
return (_s$showAxes = s.showAxes) !== null && _s$showAxes !== void 0 ? _s$showAxes : true;
|
|
2754
2508
|
});
|
|
2755
2509
|
const download = useViewSetting(viewSettings, (s) => s.download);
|
|
2510
|
+
const onError = useViewSetting(viewSettings, (s) => s.onError);
|
|
2511
|
+
const sceneBusy = useViewSetting(viewSettings, (s) => {
|
|
2512
|
+
var _s$sceneBusy;
|
|
2513
|
+
return (_s$sceneBusy = s.sceneBusy) !== null && _s$sceneBusy !== void 0 ? _s$sceneBusy : false;
|
|
2514
|
+
});
|
|
2756
2515
|
/**
|
|
2757
2516
|
* Disabled while a capture is in flight. A high resolution takes long
|
|
2758
2517
|
* enough to click twice through, and each click renders its own pass.
|
|
2759
2518
|
*/
|
|
2760
2519
|
const [downloading, setDownloading] = (0, react.useState)(false);
|
|
2761
|
-
const captureImage = (0, react.useCallback)(_asyncToGenerator(function* () {
|
|
2520
|
+
const captureImage = (0, react.useCallback)(require_renderStructureImage._asyncToGenerator(function* () {
|
|
2762
2521
|
if (!download) return;
|
|
2763
2522
|
setDownloading(true);
|
|
2764
2523
|
try {
|
|
2765
|
-
yield
|
|
2524
|
+
yield require_renderStructureImage.exportStructureImage(plugin, download);
|
|
2766
2525
|
} catch (error) {
|
|
2767
|
-
|
|
2526
|
+
if (onError) onError(error, "capture");
|
|
2527
|
+
else console.error("Failed to download the structure image:", error);
|
|
2768
2528
|
} finally {
|
|
2769
2529
|
setDownloading(false);
|
|
2770
2530
|
}
|
|
2771
|
-
}), [
|
|
2531
|
+
}), [
|
|
2532
|
+
download,
|
|
2533
|
+
onError,
|
|
2534
|
+
plugin
|
|
2535
|
+
]);
|
|
2772
2536
|
return /* @__PURE__ */ (0, react_jsx_runtime.jsxs)(react_jsx_runtime.Fragment, { children: [
|
|
2773
2537
|
/* @__PURE__ */ (0, react_jsx_runtime.jsx)(molstar_lib_mol_plugin_ui_viewport.Viewport, {}),
|
|
2774
2538
|
/* @__PURE__ */ (0, react_jsx_runtime.jsx)("div", {
|
|
@@ -2802,7 +2566,7 @@ function createViewportView(viewSettings) {
|
|
|
2802
2566
|
textAlign: "left",
|
|
2803
2567
|
children: /* @__PURE__ */ (0, react_jsx_runtime.jsx)(_czi_sds_components.Button, {
|
|
2804
2568
|
"aria-label": "Download image of the structure",
|
|
2805
|
-
disabled: downloading,
|
|
2569
|
+
disabled: downloading || sceneBusy,
|
|
2806
2570
|
onClick: captureImage,
|
|
2807
2571
|
sdsStyle: "minimal",
|
|
2808
2572
|
sdsType: "secondary",
|
|
@@ -2909,150 +2673,6 @@ function syncClipToZoom(plugin, getClipRatio) {
|
|
|
2909
2673
|
}
|
|
2910
2674
|
}
|
|
2911
2675
|
//#endregion
|
|
2912
|
-
//#region src/core/ProteinStructureViewer/utils/chains.ts
|
|
2913
|
-
/**
|
|
2914
|
-
* The polymer of one chain, as named in the file. What each chain's cartoon is
|
|
2915
|
-
* built from, and so what makes a chain a thing Mol* can hide on its own.
|
|
2916
|
-
*
|
|
2917
|
-
* Paired with `chainLigandExpression`: between them they cover everything on a
|
|
2918
|
-
* chain the viewer draws, split by what it draws it as. The polymer
|
|
2919
|
-
* restriction is the one Mol*'s `polymer-cartoon` preset applied, and is what
|
|
2920
|
-
* keeps a heme from being handed to a representation that can only trace a
|
|
2921
|
-
* backbone.
|
|
2922
|
-
*/
|
|
2923
|
-
function chainPolymerExpression(chainId) {
|
|
2924
|
-
return molstar_lib_mol_script_language_builder.MolScriptBuilder.struct.generator.atomGroups({
|
|
2925
|
-
"chain-test": molstar_lib_mol_script_language_builder.MolScriptBuilder.core.rel.eq([molstar_lib_mol_script_language_builder.MolScriptBuilder.ammp("auth_asym_id"), chainId]),
|
|
2926
|
-
"entity-test": molstar_lib_mol_script_language_builder.MolScriptBuilder.core.rel.eq([molstar_lib_mol_script_language_builder.MolScriptBuilder.ammp("entityType"), "polymer"])
|
|
2927
|
-
});
|
|
2928
|
-
}
|
|
2929
|
-
/**
|
|
2930
|
-
* Bonds worth following out of a ligand: the ones holding it to the protein.
|
|
2931
|
-
*
|
|
2932
|
-
* Mol*'s own pair, and metallic coordination is the half that matters most -
|
|
2933
|
-
* a heme's iron is held to its histidine by a coordination bond and not a
|
|
2934
|
-
* covalent one, so covalent alone would leave every metalloprotein's cofactor
|
|
2935
|
-
* looking dropped in rather than bound.
|
|
2936
|
-
*/
|
|
2937
|
-
const CONNECTING_BOND = molstar_lib_mol_script_language_builder.MolScriptBuilder.core.flags.hasAny([molstar_lib_mol_script_language_builder.MolScriptBuilder.struct.bondProperty.flags(), molstar_lib_mol_script_language_builder.MolScriptBuilder.core.type.bitflags([molstar_lib_mol_model_structure_model_types.BondType.fromNames(["covalent", "metal-coordination"])])]);
|
|
2938
|
-
/**
|
|
2939
|
-
* The heteroatoms of one chain - ligands, ions, glycans, lipids - along with
|
|
2940
|
-
* the residues holding them, which is what its ball-and-stick is built from.
|
|
2941
|
-
*
|
|
2942
|
-
* `non-polymer` is the one entity type a PDB's HETATM records land under,
|
|
2943
|
-
* ligands and ions alike, so there is nothing finer to test here: the
|
|
2944
|
-
* distinction Mol*'s presets draw between their `ligand`, `ion` and `lipid`
|
|
2945
|
-
* components is a residue-name lookup made to give each a slightly different
|
|
2946
|
-
* style, and all three are sticks. `branched` is the separate type glycans
|
|
2947
|
-
* arrive as.
|
|
2948
|
-
*
|
|
2949
|
-
* Water is the third type and is left out of the seed. Every solvent molecule
|
|
2950
|
-
* drawn as sticks buries the structure they surround, which is why Mol* draws
|
|
2951
|
-
* them at 60% alpha rather than plain, and none of them is what "show the
|
|
2952
|
-
* ligands" asks for.
|
|
2953
|
-
*
|
|
2954
|
-
* One layer of bonds out from there, taken as whole residues, is what brings
|
|
2955
|
-
* the binding residue along - myoglobin's His93, say. Without it the heme
|
|
2956
|
-
* floats unattached in the middle of a cartoon it is visibly bonded to, and
|
|
2957
|
-
* the bond drawn to its iron ends in mid-air. One layer and no more: the
|
|
2958
|
-
* residue that holds the ligand, not that residue's own neighbours.
|
|
2959
|
-
*
|
|
2960
|
-
* Intersected back with the chain, so everything a chain is drawn with belongs
|
|
2961
|
-
* to that chain. A ligand bonded across an interface would otherwise leave the
|
|
2962
|
-
* partner chain's residue in this chain's component, somewhere hiding the
|
|
2963
|
-
* partner chain could not reach.
|
|
2964
|
-
*/
|
|
2965
|
-
function chainLigandExpression(chainId) {
|
|
2966
|
-
const onThisChain = molstar_lib_mol_script_language_builder.MolScriptBuilder.core.rel.eq([molstar_lib_mol_script_language_builder.MolScriptBuilder.ammp("auth_asym_id"), chainId]);
|
|
2967
|
-
return molstar_lib_mol_script_language_builder.MolScriptBuilder.struct.modifier.union([molstar_lib_mol_script_language_builder.MolScriptBuilder.struct.modifier.intersectBy({
|
|
2968
|
-
0: molstar_lib_mol_script_language_builder.MolScriptBuilder.struct.modifier.includeConnected({
|
|
2969
|
-
0: molstar_lib_mol_script_language_builder.MolScriptBuilder.struct.generator.atomGroups({
|
|
2970
|
-
"chain-test": onThisChain,
|
|
2971
|
-
"entity-test": molstar_lib_mol_script_language_builder.MolScriptBuilder.core.set.has([molstar_lib_mol_script_language_builder.MolScriptBuilder.set("non-polymer", "branched"), molstar_lib_mol_script_language_builder.MolScriptBuilder.ammp("entityType")])
|
|
2972
|
-
}),
|
|
2973
|
-
"as-whole-residues": true,
|
|
2974
|
-
"bond-test": CONNECTING_BOND,
|
|
2975
|
-
"layer-count": 1
|
|
2976
|
-
}),
|
|
2977
|
-
by: molstar_lib_mol_script_language_builder.MolScriptBuilder.struct.generator.atomGroups({ "chain-test": onThisChain })
|
|
2978
|
-
})]);
|
|
2979
|
-
}
|
|
2980
|
-
/**
|
|
2981
|
-
* Matches how the sequence panel captions its chains, which reaches the same
|
|
2982
|
-
* label through Mol*'s own `getChainOptions`. Deriving it the same way is what
|
|
2983
|
-
* keeps a chain from going by one name in the legend and another in the panel.
|
|
2984
|
-
*/
|
|
2985
|
-
const CHAIN_LABEL_OPTIONS = {
|
|
2986
|
-
granularity: "chain",
|
|
2987
|
-
hidePrefix: true,
|
|
2988
|
-
htmlStyling: false
|
|
2989
|
-
};
|
|
2990
|
-
/**
|
|
2991
|
-
* Reads the chains of a structure and the polymer residues on each.
|
|
2992
|
-
*
|
|
2993
|
-
* Residue indices are Mol*'s residue keys, counting residues in file order
|
|
2994
|
-
* across the whole structure, so what is reported here addresses the same
|
|
2995
|
-
* residues as `plddt`, `residueOverlay` and `selection`.
|
|
2996
|
-
*
|
|
2997
|
-
* Heteroatoms are drawn (see `chainLigandExpression`) but are not counted
|
|
2998
|
-
* here. A heme is a residue to the file and not to a reader: it is no part of
|
|
2999
|
-
* the sequence the panel lists, and averaging a confidence score over it would
|
|
3000
|
-
* divide by a residue that has none.
|
|
3001
|
-
*
|
|
3002
|
-
* Residues are gathered into a set rather than inferred from the ends: a chain
|
|
3003
|
-
* carrying several symmetry operators repeats each of its residues once per
|
|
3004
|
-
* operator, and a structure whose chains interleave leaves a chain's indices
|
|
3005
|
-
* non-contiguous. Neither is what a predicted complex looks like, but a range
|
|
3006
|
-
* would misread both.
|
|
3007
|
-
*/
|
|
3008
|
-
function scanChains(structure) {
|
|
3009
|
-
const accumulators = /* @__PURE__ */ new Map();
|
|
3010
|
-
const location = molstar_lib_mol_model_structure.StructureElement.Location.create(structure);
|
|
3011
|
-
for (const unit of structure.units) {
|
|
3012
|
-
location.unit = unit;
|
|
3013
|
-
for (let i = 0; i < unit.elements.length; i++) {
|
|
3014
|
-
location.element = unit.elements[i];
|
|
3015
|
-
const chainId = molstar_lib_mol_model_structure.StructureProperties.chain.auth_asym_id(location);
|
|
3016
|
-
let chain = accumulators.get(chainId);
|
|
3017
|
-
if (!chain) {
|
|
3018
|
-
chain = {
|
|
3019
|
-
chainId,
|
|
3020
|
-
label: (0, molstar_lib_mol_theme_label.elementLabel)(location, CHAIN_LABEL_OPTIONS),
|
|
3021
|
-
residues: /* @__PURE__ */ new Set()
|
|
3022
|
-
};
|
|
3023
|
-
accumulators.set(chainId, chain);
|
|
3024
|
-
}
|
|
3025
|
-
if (molstar_lib_mol_model_structure.StructureProperties.entity.type(location) !== "polymer") continue;
|
|
3026
|
-
chain.residues.add(molstar_lib_mol_model_structure.StructureProperties.residue.key(location));
|
|
3027
|
-
}
|
|
3028
|
-
}
|
|
3029
|
-
const ordered = [...accumulators.values()].filter((chain) => chain.residues.size > 0).map((chain) => require_objectSpread2._objectSpread2(require_objectSpread2._objectSpread2({}, chain), {}, { residues: [...chain.residues].sort((a, b) => a - b) })).sort((a, b) => {
|
|
3030
|
-
var _a$residues$, _b$residues$;
|
|
3031
|
-
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);
|
|
3032
|
-
});
|
|
3033
|
-
return {
|
|
3034
|
-
chainLabels: new Map([...accumulators.values()].map(({ chainId, label }) => [chainId, label])),
|
|
3035
|
-
chains: ordered.map(({ chainId, label, residues }) => {
|
|
3036
|
-
var _residues, _residues$;
|
|
3037
|
-
return {
|
|
3038
|
-
chainId,
|
|
3039
|
-
endIndex: (_residues = residues[residues.length - 1]) !== null && _residues !== void 0 ? _residues : 0,
|
|
3040
|
-
label,
|
|
3041
|
-
residueCount: residues.length,
|
|
3042
|
-
startIndex: (_residues$ = residues[0]) !== null && _residues$ !== void 0 ? _residues$ : 0
|
|
3043
|
-
};
|
|
3044
|
-
}),
|
|
3045
|
-
residuesByChain: new Map(ordered.map(({ chainId, residues }) => [chainId, residues]))
|
|
3046
|
-
};
|
|
3047
|
-
}
|
|
3048
|
-
/** True when the two lists name the same chains, in the same order. */
|
|
3049
|
-
function chainsEqual(a, b) {
|
|
3050
|
-
return a.length === b.length && a.every((chain, i) => {
|
|
3051
|
-
const other = b[i];
|
|
3052
|
-
return other !== void 0 && chain.chainId === other.chainId && chain.startIndex === other.startIndex && chain.endIndex === other.endIndex && chain.residueCount === other.residueCount;
|
|
3053
|
-
});
|
|
3054
|
-
}
|
|
3055
|
-
//#endregion
|
|
3056
2676
|
//#region src/core/ProteinStructureViewer/utils/molstarSpec.ts
|
|
3057
2677
|
/**
|
|
3058
2678
|
* The spec's list-valued keys. These are appended rather than merged: Mol*
|
|
@@ -3120,421 +2740,16 @@ function mergeMolstarSpec(base, override) {
|
|
|
3120
2740
|
return merged;
|
|
3121
2741
|
}
|
|
3122
2742
|
//#endregion
|
|
3123
|
-
//#region src/core/ProteinStructureViewer/utils/structureFormat.ts
|
|
3124
|
-
/** How much of the file to inspect when guessing the format. */
|
|
3125
|
-
const DETECT_SAMPLE = 16384;
|
|
3126
|
-
/**
|
|
3127
|
-
* Infers whether `text` is PDB or mmCIF (PDBx).
|
|
3128
|
-
*
|
|
3129
|
-
* mmCIF documents start with a `data_` block and name their coordinates
|
|
3130
|
-
* `_atom_site.`. PDB never does either, so either marker is enough. A leading
|
|
3131
|
-
* comment (`# ...`) before `data_` is still mmCIF.
|
|
3132
|
-
*/
|
|
3133
|
-
function detectStructureFormat(text) {
|
|
3134
|
-
const sample = text.slice(0, DETECT_SAMPLE);
|
|
3135
|
-
if (/(?:^|\n)\s*data_/.test(sample) || /_atom_site\./.test(sample)) return "mmcif";
|
|
3136
|
-
return "pdb";
|
|
3137
|
-
}
|
|
3138
|
-
//#endregion
|
|
3139
|
-
//#region src/core/ProteinStructureViewer/utils/chainColorTheme.ts
|
|
3140
|
-
/** Mol* color theme name under which per-chain coloring is registered. */
|
|
3141
|
-
const CHAIN_COLOR_THEME_NAME = "chain-color";
|
|
3142
|
-
/** Painted for a chain with no color assigned, or one assigned a bad value. */
|
|
3143
|
-
const DEFAULT_CHAIN_COLOR_HEX = "#808080";
|
|
3144
|
-
const DEFAULT_CHAIN_COLOR = molstar_lib_mol_util_color.Color.fromRgb(128, 128, 128);
|
|
3145
|
-
/**
|
|
3146
|
-
* Builds a Mol* color theme that paints each chain its own color.
|
|
3147
|
-
*
|
|
3148
|
-
* This stands in for Mol*'s built-in `chain-id` theme, which picks its own
|
|
3149
|
-
* colors from a palette we cannot read back. Owning the assignment is what
|
|
3150
|
-
* lets the chain legend show a swatch that matches the structure, rather than
|
|
3151
|
-
* a key for colors it has to guess at.
|
|
3152
|
-
*
|
|
3153
|
-
* Created per plugin instance, and its state read live inside `color()`, for
|
|
3154
|
-
* the same reasons as the residue value theme beside it: several viewers can
|
|
3155
|
-
* color chains differently on one page, and recoloring does not rebuild the
|
|
3156
|
-
* structure.
|
|
3157
|
-
*/
|
|
3158
|
-
function createChainColorTheme() {
|
|
3159
|
-
const state = {
|
|
3160
|
-
colors: /* @__PURE__ */ new Map(),
|
|
3161
|
-
version: 0
|
|
3162
|
-
};
|
|
3163
|
-
const provider = {
|
|
3164
|
-
category: "chain property",
|
|
3165
|
-
defaultValues: {},
|
|
3166
|
-
factory() {
|
|
3167
|
-
const { colors } = state;
|
|
3168
|
-
const parsed = /* @__PURE__ */ new Map();
|
|
3169
|
-
for (const [chainId, hex] of colors) parsed.set(chainId, themeColor(hex, DEFAULT_CHAIN_COLOR_HEX));
|
|
3170
|
-
return {
|
|
3171
|
-
color(location) {
|
|
3172
|
-
var _parsed$get;
|
|
3173
|
-
if (!molstar_lib_mol_model_structure.StructureElement.Location.is(location)) return DEFAULT_CHAIN_COLOR;
|
|
3174
|
-
const chainId = molstar_lib_mol_model_structure.StructureProperties.chain.auth_asym_id(location);
|
|
3175
|
-
return (_parsed$get = parsed.get(chainId)) !== null && _parsed$get !== void 0 ? _parsed$get : DEFAULT_CHAIN_COLOR;
|
|
3176
|
-
},
|
|
3177
|
-
contextHash: state.version,
|
|
3178
|
-
description: "Color residues by the chain they sit on",
|
|
3179
|
-
factory: provider.factory,
|
|
3180
|
-
granularity: "group",
|
|
3181
|
-
props: {}
|
|
3182
|
-
};
|
|
3183
|
-
},
|
|
3184
|
-
getParams: () => ({}),
|
|
3185
|
-
isApplicable: () => true,
|
|
3186
|
-
label: "Chain Color",
|
|
3187
|
-
name: CHAIN_COLOR_THEME_NAME
|
|
3188
|
-
};
|
|
3189
|
-
return {
|
|
3190
|
-
provider,
|
|
3191
|
-
setState(colors) {
|
|
3192
|
-
state.colors = colors;
|
|
3193
|
-
state.version++;
|
|
3194
|
-
}
|
|
3195
|
-
};
|
|
3196
|
-
}
|
|
3197
|
-
//#endregion
|
|
3198
|
-
//#region src/core/ProteinStructureViewer/utils/plddt.ts
|
|
3199
|
-
/** Mol* color theme name under which pLDDT coloring is registered. */
|
|
3200
|
-
const PLDDT_THEME_NAME = "plddt-bfactor";
|
|
3201
|
-
/**
|
|
3202
|
-
* AlphaFold's pLDDT confidence bands. Thresholds are on the 0-1 scale that
|
|
3203
|
-
* `plddt` values use, ascending from lowest to highest confidence.
|
|
3204
|
-
*/
|
|
3205
|
-
const PLDDT_COLOR_SCALE = {
|
|
3206
|
-
kind: "stepped",
|
|
3207
|
-
stops: [
|
|
3208
|
-
{
|
|
3209
|
-
color: "#FF7C45",
|
|
3210
|
-
label: "0.5",
|
|
3211
|
-
threshold: .5
|
|
3212
|
-
},
|
|
3213
|
-
{
|
|
3214
|
-
color: "#FFDB11",
|
|
3215
|
-
label: "0.7",
|
|
3216
|
-
threshold: .7
|
|
3217
|
-
},
|
|
3218
|
-
{
|
|
3219
|
-
color: "#64CBF3",
|
|
3220
|
-
label: "0.9",
|
|
3221
|
-
threshold: .9
|
|
3222
|
-
},
|
|
3223
|
-
{
|
|
3224
|
-
color: "#0053D5",
|
|
3225
|
-
label: "1.0",
|
|
3226
|
-
threshold: 1
|
|
3227
|
-
}
|
|
3228
|
-
]
|
|
3229
|
-
};
|
|
3230
|
-
const PLDDT_BANDS = PLDDT_COLOR_SCALE.kind === "stepped" ? PLDDT_COLOR_SCALE.stops : [];
|
|
3231
|
-
/**
|
|
3232
|
-
* The band colors alone, ascending from least to most confident.
|
|
3233
|
-
*
|
|
3234
|
-
* What the chain legend shows in place of a single color while pLDDT is
|
|
3235
|
-
* painting the structure: no one color stands for a chain then, so the swatch
|
|
3236
|
-
* carries the whole key instead.
|
|
3237
|
-
*/
|
|
3238
|
-
const PLDDT_BAND_COLORS = PLDDT_BANDS.map((stop) => stop.color);
|
|
3239
|
-
const DEFAULT_PLDDT_COLOR = molstar_lib_mol_util_color.Color.fromRgb(128, 128, 128);
|
|
3240
|
-
/**
|
|
3241
|
-
* Maps a pLDDT confidence score on the 0-100 B-factor scale to its band color.
|
|
3242
|
-
* `PLDDT_COLOR_SCALE` thresholds are on the 0-1 scale, so the score is
|
|
3243
|
-
* normalized before it is sampled.
|
|
3244
|
-
*/
|
|
3245
|
-
function plddtToColor(value) {
|
|
3246
|
-
const [r, g, b] = require_colorScales.sampleSteppedScale(PLDDT_BANDS, value / 100);
|
|
3247
|
-
return molstar_lib_mol_util_color.Color.fromRgb(r, g, b);
|
|
3248
|
-
}
|
|
3249
|
-
/**
|
|
3250
|
-
* Rewrites a PDB file's B-factor column with pLDDT scores so Mol* can read them
|
|
3251
|
-
* off the parsed model. B-factors occupy columns 60-66 of ATOM/HETATM lines;
|
|
3252
|
-
* scores arrive on a 0-1 scale and are stored on the conventional 0-100 one.
|
|
3253
|
-
* Residues past the end of `plddtValues` fall back to a mid-confidence 50.
|
|
3254
|
-
*
|
|
3255
|
-
* A residue is identified by chain, sequence number and insertion code. The
|
|
3256
|
-
* code has to be part of that: `10` and `10A` are two residues, Mol* counts
|
|
3257
|
-
* them as two, and treating them as one here would hand every residue after
|
|
3258
|
-
* them its neighbour's score.
|
|
3259
|
-
*/
|
|
3260
|
-
function injectPlddtIntoPdb(pdbData, plddtValues) {
|
|
3261
|
-
const lines = pdbData.split("\n");
|
|
3262
|
-
let residueIndex = -1;
|
|
3263
|
-
let lastResidue = "";
|
|
3264
|
-
return lines.map((line) => {
|
|
3265
|
-
var _plddtValues$residueI;
|
|
3266
|
-
if (!line.startsWith("ATOM") && !line.startsWith("HETATM")) return line;
|
|
3267
|
-
const residue = line.substring(21, 27);
|
|
3268
|
-
if (residue !== lastResidue) {
|
|
3269
|
-
residueIndex++;
|
|
3270
|
-
lastResidue = residue;
|
|
3271
|
-
}
|
|
3272
|
-
const bfactorStr = (residueIndex < plddtValues.length ? ((_plddtValues$residueI = plddtValues[residueIndex]) !== null && _plddtValues$residueI !== void 0 ? _plddtValues$residueI : 0) * 100 : 50).toFixed(2).padStart(6, " ");
|
|
3273
|
-
const paddedLine = line.padEnd(66, " ");
|
|
3274
|
-
return paddedLine.substring(0, 60) + bfactorStr + paddedLine.substring(66);
|
|
3275
|
-
}).join("\n");
|
|
3276
|
-
}
|
|
3277
|
-
const ATOM_SITE_PREFIX = "_atom_site.";
|
|
3278
|
-
const B_FACTOR_COLUMN = "B_iso_or_equiv";
|
|
3279
|
-
function skipCifWhitespace(line, index) {
|
|
3280
|
-
let i = index;
|
|
3281
|
-
while (i < line.length && /\s/.test(line.charAt(i))) i += 1;
|
|
3282
|
-
return i;
|
|
3283
|
-
}
|
|
3284
|
-
function readCifToken(line, start) {
|
|
3285
|
-
const quote = line.charAt(start);
|
|
3286
|
-
if (quote === "'" || quote === "\"") {
|
|
3287
|
-
const end = line.indexOf(quote, start + 1);
|
|
3288
|
-
if (end < 0) return {
|
|
3289
|
-
next: line.length,
|
|
3290
|
-
token: line.slice(start + 1)
|
|
3291
|
-
};
|
|
3292
|
-
return {
|
|
3293
|
-
next: end + 1,
|
|
3294
|
-
token: line.slice(start + 1, end)
|
|
3295
|
-
};
|
|
3296
|
-
}
|
|
3297
|
-
let i = start;
|
|
3298
|
-
while (i < line.length && !/\s/.test(line.charAt(i))) i += 1;
|
|
3299
|
-
return {
|
|
3300
|
-
next: i,
|
|
3301
|
-
token: line.slice(start, i)
|
|
3302
|
-
};
|
|
3303
|
-
}
|
|
3304
|
-
/**
|
|
3305
|
-
* Splits one CIF line into tokens, honouring `'quoted'` and `"quoted"` values.
|
|
3306
|
-
* Atom-site rows are one line each in practice; multiline `;text;` fields are
|
|
3307
|
-
* not used there and are not handled.
|
|
3308
|
-
*/
|
|
3309
|
-
function tokenizeCifLine(line) {
|
|
3310
|
-
const tokens = [];
|
|
3311
|
-
let i = skipCifWhitespace(line, 0);
|
|
3312
|
-
while (i < line.length) {
|
|
3313
|
-
const { next, token } = readCifToken(line, i);
|
|
3314
|
-
tokens.push(token);
|
|
3315
|
-
i = skipCifWhitespace(line, next);
|
|
3316
|
-
}
|
|
3317
|
-
return tokens;
|
|
3318
|
-
}
|
|
3319
|
-
function isCifNull(value) {
|
|
3320
|
-
return value === void 0 || value === "." || value === "?";
|
|
3321
|
-
}
|
|
3322
|
-
function columnIndex(columns, name) {
|
|
3323
|
-
return columns.indexOf(name);
|
|
3324
|
-
}
|
|
3325
|
-
/**
|
|
3326
|
-
* Residue identity matching `injectPlddtIntoPdb`: chain + sequence number +
|
|
3327
|
-
* insertion code. Prefers the `auth_*` columns Mol* reports on the parsed
|
|
3328
|
-
* model, falling back to `label_*` when a file omitted them. `.` / `?`
|
|
3329
|
-
* insertion codes count as empty, the way a blank PDB column 27 does.
|
|
3330
|
-
*/
|
|
3331
|
-
function mmcifResidueKey(tokens, columns) {
|
|
3332
|
-
var _ref, _ref2, _ref3, _ref4;
|
|
3333
|
-
const authAsym = columnIndex(columns, "auth_asym_id");
|
|
3334
|
-
const labelAsym = columnIndex(columns, "label_asym_id");
|
|
3335
|
-
const authSeq = columnIndex(columns, "auth_seq_id");
|
|
3336
|
-
const labelSeq = columnIndex(columns, "label_seq_id");
|
|
3337
|
-
const ins = columnIndex(columns, "pdbx_PDB_ins_code");
|
|
3338
|
-
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 : ""}|${isCifNull(ins >= 0 ? tokens[ins] : void 0) ? "" : tokens[ins]}`;
|
|
3339
|
-
}
|
|
3340
|
-
function isAtomSiteRow(tokens, columns) {
|
|
3341
|
-
const group = columnIndex(columns, "group_PDB");
|
|
3342
|
-
if (group < 0) return true;
|
|
3343
|
-
const value = tokens[group];
|
|
3344
|
-
return value === "ATOM" || value === "HETATM";
|
|
3345
|
-
}
|
|
3346
|
-
function plddtBFactor(residueIndex, plddtValues) {
|
|
3347
|
-
var _plddtValues$residueI2;
|
|
3348
|
-
return (residueIndex < plddtValues.length ? ((_plddtValues$residueI2 = plddtValues[residueIndex]) !== null && _plddtValues$residueI2 !== void 0 ? _plddtValues$residueI2 : 0) * 100 : 50).toFixed(2);
|
|
3349
|
-
}
|
|
3350
|
-
function isLoopStart(line) {
|
|
3351
|
-
return line.trim() === "loop_" || line.trim().startsWith("loop_");
|
|
3352
|
-
}
|
|
3353
|
-
function isAtomSiteColumn(line) {
|
|
3354
|
-
return line.trim().startsWith(ATOM_SITE_PREFIX);
|
|
3355
|
-
}
|
|
3356
|
-
function endsAtomSiteLoop(line) {
|
|
3357
|
-
const trimmed = line.trim();
|
|
3358
|
-
if (trimmed === "") return false;
|
|
3359
|
-
if (trimmed.startsWith("#")) return true;
|
|
3360
|
-
if (isLoopStart(trimmed)) return true;
|
|
3361
|
-
if (trimmed.startsWith("data_") || trimmed.startsWith("save_")) return true;
|
|
3362
|
-
return trimmed.startsWith("_") && !trimmed.startsWith(ATOM_SITE_PREFIX);
|
|
3363
|
-
}
|
|
3364
|
-
function isAtomSiteLoop(lines, loopIndex) {
|
|
3365
|
-
let peek = loopIndex + 1;
|
|
3366
|
-
while (peek < lines.length && lines[peek].trim() === "") peek += 1;
|
|
3367
|
-
return peek < lines.length && isAtomSiteColumn(lines[peek]);
|
|
3368
|
-
}
|
|
3369
|
-
function ensureBFactorColumn(columns, headerLines) {
|
|
3370
|
-
const existing = columnIndex(columns, B_FACTOR_COLUMN);
|
|
3371
|
-
if (existing >= 0) return existing;
|
|
3372
|
-
columns.push(B_FACTOR_COLUMN);
|
|
3373
|
-
headerLines.push(`${ATOM_SITE_PREFIX}${B_FACTOR_COLUMN}`);
|
|
3374
|
-
return columns.length - 1;
|
|
3375
|
-
}
|
|
3376
|
-
function rewriteAtomSiteRow(dataLine, columns, bIndex, plddtValues, walk) {
|
|
3377
|
-
if (dataLine.trim() === "") return dataLine;
|
|
3378
|
-
const tokens = tokenizeCifLine(dataLine);
|
|
3379
|
-
if (tokens.length === 0) return dataLine;
|
|
3380
|
-
while (tokens.length < columns.length) tokens.push(".");
|
|
3381
|
-
if (isAtomSiteRow(tokens, columns)) {
|
|
3382
|
-
const residue = mmcifResidueKey(tokens, columns);
|
|
3383
|
-
if (residue !== walk.lastResidue) {
|
|
3384
|
-
walk.residueIndex += 1;
|
|
3385
|
-
walk.lastResidue = residue;
|
|
3386
|
-
}
|
|
3387
|
-
tokens[bIndex] = plddtBFactor(walk.residueIndex, plddtValues);
|
|
3388
|
-
}
|
|
3389
|
-
return tokens.join(" ");
|
|
3390
|
-
}
|
|
3391
|
-
function rewriteAtomSiteLoop(lines, loopIndex, plddtValues, walk) {
|
|
3392
|
-
const rows = [lines[loopIndex]];
|
|
3393
|
-
let i = loopIndex + 1;
|
|
3394
|
-
const columns = [];
|
|
3395
|
-
while (i < lines.length && isAtomSiteColumn(lines[i])) {
|
|
3396
|
-
columns.push(lines[i].trim().slice(11));
|
|
3397
|
-
rows.push(lines[i]);
|
|
3398
|
-
i += 1;
|
|
3399
|
-
}
|
|
3400
|
-
const bIndex = ensureBFactorColumn(columns, rows);
|
|
3401
|
-
while (i < lines.length && !endsAtomSiteLoop(lines[i])) {
|
|
3402
|
-
rows.push(rewriteAtomSiteRow(lines[i], columns, bIndex, plddtValues, walk));
|
|
3403
|
-
i += 1;
|
|
3404
|
-
}
|
|
3405
|
-
return {
|
|
3406
|
-
next: i,
|
|
3407
|
-
rows
|
|
3408
|
-
};
|
|
3409
|
-
}
|
|
3410
|
-
/**
|
|
3411
|
-
* Rewrites an mmCIF (PDBx) file's `_atom_site.B_iso_or_equiv` column with
|
|
3412
|
-
* pLDDT scores so Mol* can read them off the parsed model, the same way
|
|
3413
|
-
* `injectPlddtIntoPdb` rewrites the PDB B-factor column. Scores arrive on a
|
|
3414
|
-
* 0-1 scale and are stored on the conventional 0-100 one. Residues past the
|
|
3415
|
-
* end of `plddtValues` fall back to a mid-confidence 50.
|
|
3416
|
-
*
|
|
3417
|
-
* If the file has no B-factor column, one is appended to the atom-site loop
|
|
3418
|
-
* rather than leaving the scores behind.
|
|
3419
|
-
*/
|
|
3420
|
-
function injectPlddtIntoMmcif(mmcifData, plddtValues) {
|
|
3421
|
-
const lines = mmcifData.split("\n");
|
|
3422
|
-
const result = [];
|
|
3423
|
-
const walk = {
|
|
3424
|
-
lastResidue: "",
|
|
3425
|
-
residueIndex: -1
|
|
3426
|
-
};
|
|
3427
|
-
let i = 0;
|
|
3428
|
-
let rewrittenLoop = false;
|
|
3429
|
-
while (i < lines.length) {
|
|
3430
|
-
const line = lines[i];
|
|
3431
|
-
if (!rewrittenLoop && isLoopStart(line) && isAtomSiteLoop(lines, i)) {
|
|
3432
|
-
const rewritten = rewriteAtomSiteLoop(lines, i, plddtValues, walk);
|
|
3433
|
-
result.push(...rewritten.rows);
|
|
3434
|
-
i = rewritten.next;
|
|
3435
|
-
rewrittenLoop = true;
|
|
3436
|
-
continue;
|
|
3437
|
-
}
|
|
3438
|
-
result.push(line);
|
|
3439
|
-
i += 1;
|
|
3440
|
-
}
|
|
3441
|
-
return result.join("\n");
|
|
3442
|
-
}
|
|
3443
|
-
/**
|
|
3444
|
-
* Rewrites a structure file's B-factors with pLDDT scores. Dispatches to
|
|
3445
|
-
* `injectPlddtIntoPdb` or `injectPlddtIntoMmcif` from `format`, or from
|
|
3446
|
-
* detecting the format of `data` when `format` is omitted.
|
|
3447
|
-
*/
|
|
3448
|
-
function injectPlddt(data, plddtValues, format = detectStructureFormat(data)) {
|
|
3449
|
-
return format === "mmcif" ? injectPlddtIntoMmcif(data, plddtValues) : injectPlddtIntoPdb(data, plddtValues);
|
|
3450
|
-
}
|
|
3451
|
-
/**
|
|
3452
|
-
* Mol* color theme that reads pLDDT scores out of the B-factor column, paired
|
|
3453
|
-
* with `injectPlddt`. Registered per plugin instance.
|
|
3454
|
-
*/
|
|
3455
|
-
const PlddtColoring = molstar_lib_mol_model_props_common_custom_element_property.CustomElementProperty.create({
|
|
3456
|
-
coloring: {
|
|
3457
|
-
defaultColor: DEFAULT_PLDDT_COLOR,
|
|
3458
|
-
getColor(e) {
|
|
3459
|
-
return plddtToColor(e);
|
|
3460
|
-
}
|
|
3461
|
-
},
|
|
3462
|
-
getData(model) {
|
|
3463
|
-
const map = /* @__PURE__ */ new Map();
|
|
3464
|
-
const atomCount = model.atomicHierarchy.atoms._rowCount;
|
|
3465
|
-
for (let i = 0; i < atomCount; i++) map.set(i, model.atomicConformation.B_iso_or_equiv.value(i));
|
|
3466
|
-
return { value: map };
|
|
3467
|
-
},
|
|
3468
|
-
label: "pLDDT",
|
|
3469
|
-
name: PLDDT_THEME_NAME
|
|
3470
|
-
});
|
|
3471
|
-
//#endregion
|
|
3472
|
-
//#region src/core/ProteinStructureViewer/utils/residueValueTheme.ts
|
|
3473
|
-
/** Mol* color theme name under which residue value overlays are registered. */
|
|
3474
|
-
const RESIDUE_VALUE_THEME_NAME = "residue-value";
|
|
3475
|
-
/**
|
|
3476
|
-
* Builds a Mol* color theme that paints residues by an arbitrary per-residue
|
|
3477
|
-
* value.
|
|
3478
|
-
*
|
|
3479
|
-
* The theme is created per plugin instance rather than shared at module scope,
|
|
3480
|
-
* so several viewers can render different overlays on the same page. Its state
|
|
3481
|
-
* lives in the closure below and is read live inside `color()`, which is what
|
|
3482
|
-
* lets an overlay update recolor the structure without rebuilding it.
|
|
3483
|
-
*/
|
|
3484
|
-
function createResidueValueTheme(mode) {
|
|
3485
|
-
const state = {
|
|
3486
|
-
colorScale: require_colorScales.PLASMA_COLOR_SCALE,
|
|
3487
|
-
max: 1,
|
|
3488
|
-
min: 0,
|
|
3489
|
-
mode,
|
|
3490
|
-
values: /* @__PURE__ */ new Map(),
|
|
3491
|
-
version: 0
|
|
3492
|
-
};
|
|
3493
|
-
const provider = {
|
|
3494
|
-
category: "residue property",
|
|
3495
|
-
defaultValues: {},
|
|
3496
|
-
factory() {
|
|
3497
|
-
const { colorScale, max, min, mode: currentMode, values } = state;
|
|
3498
|
-
const neutral = neutralResidueColor(currentMode);
|
|
3499
|
-
return {
|
|
3500
|
-
color(location) {
|
|
3501
|
-
if (!molstar_lib_mol_model_structure.StructureElement.Location.is(location)) return neutral;
|
|
3502
|
-
const value = values.get(molstar_lib_mol_model_structure.StructureProperties.residue.key(location));
|
|
3503
|
-
if (value === void 0) return neutral;
|
|
3504
|
-
const rgb = require_colorScales.sampleColorScale(colorScale, value, max, min);
|
|
3505
|
-
return rgb ? molstar_lib_mol_util_color.Color.fromRgb(rgb[0], rgb[1], rgb[2]) : neutral;
|
|
3506
|
-
},
|
|
3507
|
-
contextHash: state.version,
|
|
3508
|
-
description: "Color residues by a per-residue value",
|
|
3509
|
-
factory: provider.factory,
|
|
3510
|
-
granularity: "group",
|
|
3511
|
-
props: {}
|
|
3512
|
-
};
|
|
3513
|
-
},
|
|
3514
|
-
getParams: () => ({}),
|
|
3515
|
-
isApplicable: () => true,
|
|
3516
|
-
label: "Residue Value",
|
|
3517
|
-
name: RESIDUE_VALUE_THEME_NAME
|
|
3518
|
-
};
|
|
3519
|
-
return {
|
|
3520
|
-
provider,
|
|
3521
|
-
setState(next) {
|
|
3522
|
-
Object.assign(state, next);
|
|
3523
|
-
state.version++;
|
|
3524
|
-
}
|
|
3525
|
-
};
|
|
3526
|
-
}
|
|
3527
|
-
//#endregion
|
|
3528
2743
|
//#region src/core/ProteinStructureViewer/hooks/useMolstarPlugin.ts
|
|
3529
|
-
/**
|
|
3530
|
-
* Theme used when neither pLDDT scores nor an overlay are supplied. Our own
|
|
3531
|
-
* per-chain theme rather than Mol*'s built-in `chain-id`, so the chain legend
|
|
3532
|
-
* can show swatches that match the structure instead of guessing at the colors
|
|
3533
|
-
* Mol* picked.
|
|
3534
|
-
*/
|
|
3535
|
-
const FALLBACK_THEME_NAME = CHAIN_COLOR_THEME_NAME;
|
|
3536
2744
|
/** Delay before retrying initialization while the container has no size. */
|
|
3537
2745
|
const LAYOUT_RETRY_MS = 100;
|
|
2746
|
+
/** What the viewer logs for a failure when no `onError` is listening. */
|
|
2747
|
+
const UNHANDLED_ERROR_MESSAGES = {
|
|
2748
|
+
capture: "Failed to download the structure image:",
|
|
2749
|
+
init: "Failed to initialize Mol* viewer:",
|
|
2750
|
+
load: "Failed to load structure:",
|
|
2751
|
+
representation: "Failed to draw the structure:"
|
|
2752
|
+
};
|
|
3538
2753
|
/** How long to wait for a frame before starting without one. */
|
|
3539
2754
|
const FRAME_WAIT_MS = 100;
|
|
3540
2755
|
/**
|
|
@@ -3585,7 +2800,7 @@ const SCREENSHOT_CONTROLS_CONFIG = (() => {
|
|
|
3585
2800
|
function setAxes(plugin, enabled) {
|
|
3586
2801
|
if (!plugin.canvas3d) return;
|
|
3587
2802
|
try {
|
|
3588
|
-
plugin.canvas3d.setProps({ camera: { helper: { axes: enabled ? AXES_ON : AXES_OFF } } });
|
|
2803
|
+
plugin.canvas3d.setProps({ camera: { helper: { axes: enabled ? require_renderStructureImage.AXES_ON : require_renderStructureImage.AXES_OFF } } });
|
|
3589
2804
|
} catch (e) {
|
|
3590
2805
|
console.warn("Could not set axes:", e);
|
|
3591
2806
|
}
|
|
@@ -3594,7 +2809,7 @@ function createViewer(_x) {
|
|
|
3594
2809
|
return _createViewer.apply(this, arguments);
|
|
3595
2810
|
}
|
|
3596
2811
|
function _createViewer() {
|
|
3597
|
-
_createViewer = _asyncToGenerator(function* ({ backgroundColor,
|
|
2812
|
+
_createViewer = require_renderStructureImage._asyncToGenerator(function* ({ backgroundColor, edgeColor, highlightColor, molstarSpec, root, showAxes, showSequenceViewer, viewSettings }) {
|
|
3598
2813
|
var _spec$config;
|
|
3599
2814
|
const spec = (0, molstar_lib_mol_plugin_ui_spec.DefaultPluginUISpec)();
|
|
3600
2815
|
const behaviors = spec.behaviors.filter((b) => b.transformer !== molstar_lib_mol_plugin_behavior.PluginBehaviors.Camera.FocusLoci);
|
|
@@ -3603,7 +2818,7 @@ function _createViewer() {
|
|
|
3603
2818
|
spec: mergeMolstarSpec(require_objectSpread2._objectSpread2(require_objectSpread2._objectSpread2({}, spec), {}, {
|
|
3604
2819
|
behaviors,
|
|
3605
2820
|
canvas3d: {
|
|
3606
|
-
camera: { helper: { axes: showAxes ? AXES_ON : AXES_OFF } },
|
|
2821
|
+
camera: { helper: { axes: showAxes ? require_renderStructureImage.AXES_ON : require_renderStructureImage.AXES_OFF } },
|
|
3607
2822
|
marking: {
|
|
3608
2823
|
highlightEdgeColor: edgeColor,
|
|
3609
2824
|
selectEdgeColor: edgeColor
|
|
@@ -3649,10 +2864,6 @@ function _createViewer() {
|
|
|
3649
2864
|
}), molstarSpec),
|
|
3650
2865
|
target: root
|
|
3651
2866
|
});
|
|
3652
|
-
const registry = plugin.representation.structure.themes.colorThemeRegistry;
|
|
3653
|
-
if (PlddtColoring.colorThemeProvider) registry.add(PlddtColoring.colorThemeProvider);
|
|
3654
|
-
registry.add(residueValueTheme.provider);
|
|
3655
|
-
registry.add(chainColorTheme.provider);
|
|
3656
2867
|
for (const p of [...plugin.managers.lociLabels.providers]) plugin.managers.lociLabels.removeProvider(p);
|
|
3657
2868
|
plugin.managers.structure.focus.behaviors.current.subscribe((entry) => {
|
|
3658
2869
|
const select = plugin.managers.interactivity.lociSelects;
|
|
@@ -3664,232 +2875,59 @@ function _createViewer() {
|
|
|
3664
2875
|
return _createViewer.apply(this, arguments);
|
|
3665
2876
|
}
|
|
3666
2877
|
/**
|
|
3667
|
-
* The representation parameters Mol*'s own presets compute, read from the same
|
|
3668
|
-
* manager state they read. Ported rather than hardcoded so a chain drawn here
|
|
3669
|
-
* looks exactly like the one the preset used to draw. Mol* hands the same set
|
|
3670
|
-
* to its cartoons and its ball-and-sticks, and so does this.
|
|
3671
|
-
*/
|
|
3672
|
-
function representationTypeParams(plugin) {
|
|
3673
|
-
const { hydrogens, ignoreLight, visualQuality } = plugin.managers.structure.component.state.options;
|
|
3674
|
-
return {
|
|
3675
|
-
ignoreHydrogens: hydrogens !== "all",
|
|
3676
|
-
ignoreHydrogensVariant: hydrogens === "only-polar" ? "non-polar" : "all",
|
|
3677
|
-
ignoreLight,
|
|
3678
|
-
quality: visualQuality
|
|
3679
|
-
};
|
|
3680
|
-
}
|
|
3681
|
-
/**
|
|
3682
|
-
* The two halves of a chain the viewer draws. Each names the component its
|
|
3683
|
-
* half is built under and tags the representation drawn over it, and it is
|
|
3684
|
-
* that tag `applyColorTheme` reads back to tell the two apart.
|
|
3685
|
-
*/
|
|
3686
|
-
const POLYMER_PART = "polymer";
|
|
3687
|
-
const LIGAND_PART = "ligand";
|
|
3688
|
-
/**
|
|
3689
|
-
* True for the representation drawing a chain's heteroatoms.
|
|
3690
|
-
*
|
|
3691
|
-
* Read off the tag put on the representation when it was built, rather than
|
|
3692
|
-
* off the component's key. Mol* does not store the key as it was given: it
|
|
3693
|
-
* files components under `structure-component-<key>`, so a test against the
|
|
3694
|
-
* key as written here silently matches nothing, and every ligand quietly takes
|
|
3695
|
-
* the structure-wide theme instead. The tag survives untouched.
|
|
3696
|
-
*/
|
|
3697
|
-
function isLigandRepresentation(representation) {
|
|
3698
|
-
var _representation$cell$;
|
|
3699
|
-
return ((_representation$cell$ = representation.cell.transform.tags) === null || _representation$cell$ === void 0 ? void 0 : _representation$cell$.includes(LIGAND_PART)) === true;
|
|
3700
|
-
}
|
|
3701
|
-
/**
|
|
3702
|
-
* How heteroatoms are colored: the theme Mol* puts on a ball-and-stick when
|
|
3703
|
-
* left to itself, with the parameters it chooses too.
|
|
3704
|
-
*
|
|
3705
|
-
* Named rather than left blank only so that it survives `applyColorTheme`,
|
|
3706
|
-
* which would otherwise repaint the ligands along with everything else. The
|
|
3707
|
-
* structure-wide theme is the wrong answer for them twice over: a heme reads
|
|
3708
|
-
* as a heme because its iron is orange and its nitrogens are blue, which one
|
|
3709
|
-
* flat color throws away, and pLDDT and residue overlays have no value for a
|
|
3710
|
-
* HETATM to be colored by at all.
|
|
3711
|
-
*/
|
|
3712
|
-
const ELEMENT_THEME = "element-symbol";
|
|
3713
|
-
/**
|
|
3714
|
-
* Draws one chain: its polymer as a cartoon, its ligands and ions as
|
|
3715
|
-
* ball-and-stick.
|
|
3716
|
-
*
|
|
3717
|
-
* Two components rather than one, because a component is what a representation
|
|
3718
|
-
* attaches to and neither representation suits both halves - a cartoon has no
|
|
3719
|
-
* backbone to trace through a heme, and a ball-and-stick over the whole chain
|
|
3720
|
-
* would draw every protein atom as a sphere.
|
|
3721
|
-
*
|
|
3722
|
-
* Hands back the refs of whichever components the chain turned out to have,
|
|
3723
|
-
* which is what `setSubtreeVisibility` is later pointed at. Grouping them
|
|
3724
|
-
* under the chain is what makes hiding a chain take its ligands with it.
|
|
3725
|
-
*/
|
|
3726
|
-
function buildChainComponents(_x5, _x6, _x7, _x8) {
|
|
3727
|
-
return _buildChainComponents.apply(this, arguments);
|
|
3728
|
-
}
|
|
3729
|
-
function _buildChainComponents() {
|
|
3730
|
-
_buildChainComponents = _asyncToGenerator(function* (plugin, structure, chain, typeParams) {
|
|
3731
|
-
const builders = plugin.builders.structure;
|
|
3732
|
-
const refs = [];
|
|
3733
|
-
const addPart = function() {
|
|
3734
|
-
var _ref = _asyncToGenerator(function* (part, expression, props) {
|
|
3735
|
-
const component = yield builders.tryCreateComponentFromExpression(structure, expression, `${part}-${chain.chainId}`, { label: chain.label });
|
|
3736
|
-
if (!component) return;
|
|
3737
|
-
yield builders.representation.addRepresentation(component, props, { tag: part });
|
|
3738
|
-
refs.push(component.ref);
|
|
3739
|
-
});
|
|
3740
|
-
return function addPart(_x2, _x3, _x4) {
|
|
3741
|
-
return _ref.apply(this, arguments);
|
|
3742
|
-
};
|
|
3743
|
-
}();
|
|
3744
|
-
yield addPart(POLYMER_PART, chainPolymerExpression(chain.chainId), {
|
|
3745
|
-
type: "cartoon",
|
|
3746
|
-
typeParams
|
|
3747
|
-
});
|
|
3748
|
-
yield addPart(LIGAND_PART, chainLigandExpression(chain.chainId), {
|
|
3749
|
-
color: ELEMENT_THEME,
|
|
3750
|
-
type: "ball-and-stick",
|
|
3751
|
-
typeParams
|
|
3752
|
-
});
|
|
3753
|
-
return refs;
|
|
3754
|
-
});
|
|
3755
|
-
return _buildChainComponents.apply(this, arguments);
|
|
3756
|
-
}
|
|
3757
|
-
const NOTHING_LOADED = {
|
|
3758
|
-
chains: [],
|
|
3759
|
-
componentRefs: /* @__PURE__ */ new Map(),
|
|
3760
|
-
residuesByChain: /* @__PURE__ */ new Map()
|
|
3761
|
-
};
|
|
3762
|
-
/**
|
|
3763
|
-
* Parses the structure and draws each chain: a cartoon over its polymer, and
|
|
3764
|
-
* ball-and-stick over its ligands and ions.
|
|
3765
|
-
*
|
|
3766
|
-
* Mol*'s `default` hierarchy preset would be shorter, but it groups every
|
|
3767
|
-
* polymer chain into a single component, and a component is the unit Mol* can
|
|
3768
|
-
* hide. Building them per chain is what makes a chain individually hideable;
|
|
3769
|
-
* the refs handed back are what `setSubtreeVisibility` is later pointed at.
|
|
3770
|
-
*
|
|
3771
|
-
* The wrapper detects PDB vs mmCIF from the text; this just forwards that
|
|
3772
|
-
* guess to Mol*.
|
|
3773
|
-
*/
|
|
3774
|
-
function loadStructure(_x9, _x10, _x11, _x12) {
|
|
3775
|
-
return _loadStructure.apply(this, arguments);
|
|
3776
|
-
}
|
|
3777
|
-
function _loadStructure() {
|
|
3778
|
-
_loadStructure = _asyncToGenerator(function* (plugin, structureText, usePlddtColoring, showAxes) {
|
|
3779
|
-
try {
|
|
3780
|
-
var _plugin$canvas3d;
|
|
3781
|
-
yield plugin.clear();
|
|
3782
|
-
const data = yield plugin.builders.data.rawData({
|
|
3783
|
-
data: structureText,
|
|
3784
|
-
label: "Structure"
|
|
3785
|
-
});
|
|
3786
|
-
const trajectory = yield plugin.builders.structure.parseTrajectory(data, detectStructureFormat(structureText));
|
|
3787
|
-
const model = yield plugin.builders.structure.createModel(trajectory);
|
|
3788
|
-
const structure = yield plugin.builders.structure.createStructure(model, {
|
|
3789
|
-
name: "model",
|
|
3790
|
-
params: {}
|
|
3791
|
-
});
|
|
3792
|
-
const data3d = structure.data;
|
|
3793
|
-
if (!data3d) return NOTHING_LOADED;
|
|
3794
|
-
const { chainLabels, chains, residuesByChain } = scanChains(data3d);
|
|
3795
|
-
const typeParams = representationTypeParams(plugin);
|
|
3796
|
-
const componentRefs = /* @__PURE__ */ new Map();
|
|
3797
|
-
for (const [chainId, label] of chainLabels) {
|
|
3798
|
-
const refs = yield buildChainComponents(plugin, structure, {
|
|
3799
|
-
chainId,
|
|
3800
|
-
label
|
|
3801
|
-
}, typeParams);
|
|
3802
|
-
if (refs.length > 0) componentRefs.set(chainId, refs);
|
|
3803
|
-
}
|
|
3804
|
-
if (usePlddtColoring) yield applyColorTheme(plugin, PLDDT_THEME_NAME);
|
|
3805
|
-
(_plugin$canvas3d = plugin.canvas3d) === null || _plugin$canvas3d === void 0 || _plugin$canvas3d.requestCameraReset();
|
|
3806
|
-
setAxes(plugin, showAxes);
|
|
3807
|
-
return {
|
|
3808
|
-
chains,
|
|
3809
|
-
componentRefs,
|
|
3810
|
-
residuesByChain
|
|
3811
|
-
};
|
|
3812
|
-
} catch (error) {
|
|
3813
|
-
console.error("Failed to load structure:", error);
|
|
3814
|
-
return NOTHING_LOADED;
|
|
3815
|
-
}
|
|
3816
|
-
});
|
|
3817
|
-
return _loadStructure.apply(this, arguments);
|
|
3818
|
-
}
|
|
3819
|
-
/**
|
|
3820
|
-
* Shows or hides everything each chain is drawn with, cartoon and sticks
|
|
3821
|
-
* alike. Every component under the chain, so hiding it takes its ligands with
|
|
3822
|
-
* it rather than leaving a heme floating where its protein used to be.
|
|
3823
|
-
*
|
|
3824
|
-
* The whole subtree of each, not just the component cell: visibility is
|
|
3825
|
-
* per-cell, and it is the representation underneath that actually draws.
|
|
3826
|
-
*
|
|
3827
|
-
* Set outright rather than through the component manager's `toggleVisibility`,
|
|
3828
|
-
* which flips whatever it finds: the hidden set is derived from props on every
|
|
3829
|
-
* pass, so it has to be applied as a statement of what should be true and not
|
|
3830
|
-
* as a change to what already is.
|
|
3831
|
-
*/
|
|
3832
|
-
function applyChainVisibility(plugin, componentRefs, hidden) {
|
|
3833
|
-
for (const [chainId, refs] of componentRefs) for (const ref of refs) (0, molstar_lib_mol_plugin_behavior_static_state.setSubtreeVisibility)(plugin.state.data, ref, hidden.has(chainId));
|
|
3834
|
-
}
|
|
3835
|
-
/**
|
|
3836
|
-
* Recolors every loaded structure's representations with the named theme,
|
|
3837
|
-
* leaving the heteroatoms on `ELEMENT_THEME`.
|
|
3838
|
-
*
|
|
3839
|
-
* The per-representation form of `updateRepresentationsTheme`, so the two can
|
|
3840
|
-
* be told apart in one pass; handing it a filtered list instead would leave
|
|
3841
|
-
* the ligands on whichever theme happened to be current when they were built.
|
|
3842
|
-
*/
|
|
3843
|
-
function applyColorTheme(_x13, _x14) {
|
|
3844
|
-
return _applyColorTheme.apply(this, arguments);
|
|
3845
|
-
}
|
|
3846
|
-
function _applyColorTheme() {
|
|
3847
|
-
_applyColorTheme = _asyncToGenerator(function* (plugin, colorTheme) {
|
|
3848
|
-
yield plugin.dataTransaction(_asyncToGenerator(function* () {
|
|
3849
|
-
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 }));
|
|
3850
|
-
}));
|
|
3851
|
-
});
|
|
3852
|
-
return _applyColorTheme.apply(this, arguments);
|
|
3853
|
-
}
|
|
3854
|
-
/**
|
|
3855
2878
|
* Owns the Mol* plugin for one viewer: creates it, loads the structure, wires
|
|
3856
2879
|
* interaction callbacks, and disposes of it on unmount.
|
|
3857
2880
|
*
|
|
3858
2881
|
* The plugin is built once and then mutated in place. Creating it is expensive
|
|
3859
2882
|
* and destroys the camera, so prop changes that Mol* can absorb (background,
|
|
3860
|
-
* axes, coloring, new structure) are pushed in through the
|
|
3861
|
-
* the sibling hooks rather than by rebuilding.
|
|
2883
|
+
* axes, coloring, representation, new structure) are pushed in through the
|
|
2884
|
+
* effects below and in the sibling hooks rather than by rebuilding.
|
|
3862
2885
|
*/
|
|
3863
|
-
function useMolstarPlugin({ backgroundColor,
|
|
2886
|
+
function useMolstarPlugin({ backgroundColor, containerRef, download, edgeColor, hiddenChains, highlightColor, mode, molstarSpec, onChainHover, onChainSelect, onChainToggle, onDispose, onError, onReady, onResidueClick, onResidueHover, onSelectionChange, onSelectionClear, onStructureLoad, sceneMode, sceneProps, selectedChains, sequenceViewerBackgroundColor, showAxes, showSequenceViewer, structure }) {
|
|
2887
|
+
var _sceneProps$chainColo;
|
|
3864
2888
|
const pluginRef = (0, react.useRef)(null);
|
|
3865
|
-
const
|
|
3866
|
-
const chainColorThemeRef = (0, react.useRef)(null);
|
|
2889
|
+
const sceneRef = (0, react.useRef)(null);
|
|
3867
2890
|
const currentStructureRef = (0, react.useRef)(null);
|
|
3868
2891
|
const [isReady, setIsReady] = (0, react.useState)(false);
|
|
3869
2892
|
const [chains, setChains] = (0, react.useState)([]);
|
|
3870
2893
|
const [loadCount, setLoadCount] = (0, react.useState)(0);
|
|
3871
|
-
|
|
3872
|
-
|
|
3873
|
-
* visibility effect points `setSubtreeVisibility` at. Rewritten by every
|
|
3874
|
-
* load, since the refs do not survive `plugin.clear()`.
|
|
3875
|
-
*/
|
|
3876
|
-
const componentRefsRef = (0, react.useRef)(/* @__PURE__ */ new Map());
|
|
2894
|
+
const [sceneVersion, setSceneVersion] = (0, react.useState)(0);
|
|
2895
|
+
const [sceneBusy, setSceneBusy] = (0, react.useState)(false);
|
|
3877
2896
|
/**
|
|
3878
2897
|
* Which residues sit on each chain, for the readout to average a score over
|
|
3879
2898
|
* a whole-chain selection. A ref rather than state: nothing renders from it
|
|
3880
2899
|
* directly, and it is rewritten in step with `chains`, which does.
|
|
3881
2900
|
*/
|
|
3882
2901
|
const residuesByChainRef = (0, react.useRef)(/* @__PURE__ */ new Map());
|
|
2902
|
+
const addressIndexRef = (0, react.useRef)(/* @__PURE__ */ new Map());
|
|
2903
|
+
const framedOrientationRef = (0, react.useRef)(void 0);
|
|
3883
2904
|
/**
|
|
3884
|
-
* The
|
|
3885
|
-
*
|
|
3886
|
-
*
|
|
3887
|
-
* them - a new Set each render would reload the structure on every pass.
|
|
2905
|
+
* The scene as the props describe it, read by a load when it comes to draw.
|
|
2906
|
+
* Through a ref because a load outlasts renders and has to draw what the
|
|
2907
|
+
* props say when it gets there, not what they said when it began.
|
|
3888
2908
|
*/
|
|
3889
|
-
const
|
|
3890
|
-
|
|
3891
|
-
const
|
|
3892
|
-
|
|
2909
|
+
const scenePropsRef = (0, react.useRef)(sceneProps);
|
|
2910
|
+
scenePropsRef.current = sceneProps;
|
|
2911
|
+
const initialPropsRef = (0, react.useRef)({
|
|
2912
|
+
backgroundColor,
|
|
2913
|
+
edgeColor,
|
|
2914
|
+
highlightColor,
|
|
2915
|
+
mode,
|
|
2916
|
+
molstarSpec,
|
|
2917
|
+
showAxes,
|
|
2918
|
+
showSequenceViewer,
|
|
2919
|
+
structure
|
|
2920
|
+
});
|
|
2921
|
+
initialPropsRef.current = {
|
|
2922
|
+
backgroundColor,
|
|
2923
|
+
edgeColor,
|
|
2924
|
+
highlightColor,
|
|
2925
|
+
mode,
|
|
2926
|
+
molstarSpec,
|
|
2927
|
+
showAxes,
|
|
2928
|
+
showSequenceViewer,
|
|
2929
|
+
structure
|
|
2930
|
+
};
|
|
3893
2931
|
/**
|
|
3894
2932
|
* Carries the theme-dependent props into the views Mol* renders in its own
|
|
3895
2933
|
* React root. They cannot read them from context, and rebuilding the plugin
|
|
@@ -3911,19 +2949,17 @@ function useMolstarPlugin({ backgroundColor, chainColors, containerRef, download
|
|
|
3911
2949
|
clipRatioRef.current = ratio;
|
|
3912
2950
|
}, []);
|
|
3913
2951
|
/**
|
|
3914
|
-
* Takes up what a load produced:
|
|
3915
|
-
*
|
|
3916
|
-
* the consumer is told about.
|
|
2952
|
+
* Takes up what a load produced: what the chain-keyed props and addresses
|
|
2953
|
+
* are resolved against, and the chain list the consumer is told about.
|
|
3917
2954
|
*
|
|
3918
2955
|
* Chains are published only when they actually differ, so reloading the same
|
|
3919
|
-
* structure - a
|
|
3920
|
-
*
|
|
2956
|
+
* structure - a parent handing back an equal PDB string - does not hand every
|
|
2957
|
+
* consumer a new array to react to.
|
|
3921
2958
|
*/
|
|
3922
|
-
const adoptLoadedStructure = (0, react.useCallback)((
|
|
3923
|
-
componentRefsRef.current = loaded.componentRefs;
|
|
2959
|
+
const adoptLoadedStructure = (0, react.useCallback)((loaded) => {
|
|
3924
2960
|
residuesByChainRef.current = loaded.residuesByChain;
|
|
3925
|
-
|
|
3926
|
-
setChains((prev) => chainsEqual(prev, loaded.chains) ? prev : loaded.chains);
|
|
2961
|
+
addressIndexRef.current = loaded.addressIndex;
|
|
2962
|
+
setChains((prev) => require_renderStructureImage.chainsEqual(prev, loaded.chains) ? prev : loaded.chains);
|
|
3927
2963
|
setLoadCount((count) => count + 1);
|
|
3928
2964
|
}, []);
|
|
3929
2965
|
const onResidueClickRef = (0, react.useRef)(onResidueClick);
|
|
@@ -3934,30 +2970,113 @@ function useMolstarPlugin({ backgroundColor, chainColors, containerRef, download
|
|
|
3934
2970
|
onSelectionChangeRef.current = onSelectionChange;
|
|
3935
2971
|
const onResidueHoverRef = (0, react.useRef)(onResidueHover);
|
|
3936
2972
|
onResidueHoverRef.current = onResidueHover;
|
|
2973
|
+
const onReadyRef = (0, react.useRef)(onReady);
|
|
2974
|
+
onReadyRef.current = onReady;
|
|
2975
|
+
const onErrorRef = (0, react.useRef)(onError);
|
|
2976
|
+
onErrorRef.current = onError;
|
|
2977
|
+
const onDisposeRef = (0, react.useRef)(onDispose);
|
|
2978
|
+
onDisposeRef.current = onDispose;
|
|
2979
|
+
const onStructureLoadRef = (0, react.useRef)(onStructureLoad);
|
|
2980
|
+
onStructureLoadRef.current = onStructureLoad;
|
|
2981
|
+
/**
|
|
2982
|
+
* Fixed at the first render: the load path draws or declines to draw by it,
|
|
2983
|
+
* so a mode that changed under a live plugin would leave its scene half one
|
|
2984
|
+
* and half the other.
|
|
2985
|
+
*/
|
|
2986
|
+
const sceneModeRef = (0, react.useRef)(sceneMode);
|
|
2987
|
+
/**
|
|
2988
|
+
* The plugin last handed to `onReady`, so that `onDispose` is only called for
|
|
2989
|
+
* one a consumer has actually been given - and is called for it even while
|
|
2990
|
+
* its `onReady` is still running.
|
|
2991
|
+
*/
|
|
2992
|
+
const handedOverRef = (0, react.useRef)(null);
|
|
3937
2993
|
/** Last residue reported to `onResidueHover`, to suppress repeats. */
|
|
3938
2994
|
const lastHoverRef = (0, react.useRef)(null);
|
|
3939
|
-
const
|
|
3940
|
-
|
|
3941
|
-
|
|
3942
|
-
|
|
3943
|
-
|
|
3944
|
-
|
|
3945
|
-
|
|
3946
|
-
|
|
3947
|
-
|
|
3948
|
-
|
|
3949
|
-
|
|
3950
|
-
|
|
3951
|
-
|
|
3952
|
-
|
|
3953
|
-
|
|
3954
|
-
|
|
3955
|
-
|
|
3956
|
-
|
|
3957
|
-
|
|
3958
|
-
|
|
3959
|
-
|
|
3960
|
-
|
|
2995
|
+
const reportError = (0, react.useCallback)((error, phase) => {
|
|
2996
|
+
const handler = onErrorRef.current;
|
|
2997
|
+
if (handler) handler(error, phase);
|
|
2998
|
+
else console.error(UNHANDLED_ERROR_MESSAGES[phase], error);
|
|
2999
|
+
}, []);
|
|
3000
|
+
/**
|
|
3001
|
+
* Hands a loaded structure to `onReady` and waits for it.
|
|
3002
|
+
*
|
|
3003
|
+
* `isCurrent` says whether the plugin is still the viewer's own by the time
|
|
3004
|
+
* the consumer is done with it. A failure after that is not reported: the
|
|
3005
|
+
* plugin it happened on is gone, and the consumer has been told so through
|
|
3006
|
+
* `onDispose` already.
|
|
3007
|
+
*/
|
|
3008
|
+
const handOver = (0, react.useCallback)(function() {
|
|
3009
|
+
var _ref = require_renderStructureImage._asyncToGenerator(function* (plugin, loaded, isCurrent) {
|
|
3010
|
+
const ready = onReadyRef.current;
|
|
3011
|
+
const { atomCount, chains: loadedChains, structure: parsed } = loaded;
|
|
3012
|
+
if (!ready || !parsed) return;
|
|
3013
|
+
handedOverRef.current = plugin;
|
|
3014
|
+
try {
|
|
3015
|
+
yield ready(plugin, {
|
|
3016
|
+
atomCount,
|
|
3017
|
+
chains: loadedChains,
|
|
3018
|
+
structure: parsed
|
|
3019
|
+
});
|
|
3020
|
+
} catch (error) {
|
|
3021
|
+
if (isCurrent()) reportError(error, "load");
|
|
3022
|
+
}
|
|
3023
|
+
});
|
|
3024
|
+
return function(_x2, _x3, _x4) {
|
|
3025
|
+
return _ref.apply(this, arguments);
|
|
3026
|
+
};
|
|
3027
|
+
}(), [reportError]);
|
|
3028
|
+
/**
|
|
3029
|
+
* Takes up whatever a load produced. A failed load leaves the viewer holding
|
|
3030
|
+
* nothing, as a structure with no chains would, and is reported rather than
|
|
3031
|
+
* handed to `onReady`.
|
|
3032
|
+
*/
|
|
3033
|
+
const takeUpLoad = (0, react.useCallback)(function() {
|
|
3034
|
+
var _ref2 = require_renderStructureImage._asyncToGenerator(function* (plugin, outcome, isCurrent) {
|
|
3035
|
+
var _onStructureLoadRef$c;
|
|
3036
|
+
if (!isCurrent()) return;
|
|
3037
|
+
if (!outcome.ok) {
|
|
3038
|
+
adoptLoadedStructure(require_renderStructureImage.NOTHING_LOADED);
|
|
3039
|
+
reportError(outcome.error, "load");
|
|
3040
|
+
return;
|
|
3041
|
+
}
|
|
3042
|
+
const { loaded } = outcome;
|
|
3043
|
+
adoptLoadedStructure(loaded);
|
|
3044
|
+
(_onStructureLoadRef$c = onStructureLoadRef.current) === null || _onStructureLoadRef$c === void 0 || _onStructureLoadRef$c.call(onStructureLoadRef, require_renderStructureImage.loadInfo(loaded));
|
|
3045
|
+
yield handOver(plugin, loaded, isCurrent);
|
|
3046
|
+
});
|
|
3047
|
+
return function(_x5, _x6, _x7) {
|
|
3048
|
+
return _ref2.apply(this, arguments);
|
|
3049
|
+
};
|
|
3050
|
+
}(), [
|
|
3051
|
+
adoptLoadedStructure,
|
|
3052
|
+
handOver,
|
|
3053
|
+
reportError
|
|
3054
|
+
]);
|
|
3055
|
+
/**
|
|
3056
|
+
* Loads a structure and brings everything up on it: parses it, draws the
|
|
3057
|
+
* scene when the viewer is the one drawing it, places the camera, and hands
|
|
3058
|
+
* it over. Runs inside the scene's queue, so it never interleaves with an
|
|
3059
|
+
* update to the structure it is replacing.
|
|
3060
|
+
*
|
|
3061
|
+
* The camera is placed once something is drawn: Mol* settles a reset on the
|
|
3062
|
+
* next frame, and one settled against an empty scene is lost. So it follows
|
|
3063
|
+
* the viewer's own scene when there is one, and the consumer's `onReady`
|
|
3064
|
+
* when the consumer draws.
|
|
3065
|
+
*/
|
|
3066
|
+
const loadAndDraw = (0, react.useCallback)(function() {
|
|
3067
|
+
var _ref3 = require_renderStructureImage._asyncToGenerator(function* (plugin, scene, text, isCurrent) {
|
|
3068
|
+
const outcome = yield scene.load(text, scenePropsRef.current);
|
|
3069
|
+
if (!isCurrent()) return;
|
|
3070
|
+
const managed = sceneModeRef.current === "managed";
|
|
3071
|
+
if (outcome.ok) setAxes(plugin, initialPropsRef.current.showAxes);
|
|
3072
|
+
if (managed && outcome.ok) framedOrientationRef.current = scene.frame(scenePropsRef.current, true);
|
|
3073
|
+
yield takeUpLoad(plugin, outcome, isCurrent);
|
|
3074
|
+
if (!managed && outcome.ok && isCurrent()) framedOrientationRef.current = scene.frame(scenePropsRef.current, false);
|
|
3075
|
+
});
|
|
3076
|
+
return function(_x8, _x9, _x10, _x11) {
|
|
3077
|
+
return _ref3.apply(this, arguments);
|
|
3078
|
+
};
|
|
3079
|
+
}(), [takeUpLoad]);
|
|
3961
3080
|
/**
|
|
3962
3081
|
* The consumer's `canvas3d` overrides, keyed by content. Unlike the rest of
|
|
3963
3082
|
* the spec these are re-applied when they change, and they commonly arrive
|
|
@@ -3978,7 +3097,7 @@ function useMolstarPlugin({ backgroundColor, chainColors, containerRef, download
|
|
|
3978
3097
|
let cancelled = false;
|
|
3979
3098
|
let clipSubscription;
|
|
3980
3099
|
const init = function() {
|
|
3981
|
-
var
|
|
3100
|
+
var _ref4 = require_renderStructureImage._asyncToGenerator(function* () {
|
|
3982
3101
|
yield nextFrame();
|
|
3983
3102
|
if (cancelled) return;
|
|
3984
3103
|
const rect = container.getBoundingClientRect();
|
|
@@ -3988,16 +3107,12 @@ function useMolstarPlugin({ backgroundColor, chainColors, containerRef, download
|
|
|
3988
3107
|
}
|
|
3989
3108
|
const initial = initialPropsRef.current;
|
|
3990
3109
|
try {
|
|
3991
|
-
var _plugin$
|
|
3992
|
-
const residueValueTheme = createResidueValueTheme(initial.mode);
|
|
3993
|
-
const chainColorTheme = createChainColorTheme();
|
|
3110
|
+
var _plugin$canvas3d;
|
|
3994
3111
|
const plugin = yield createViewer({
|
|
3995
3112
|
backgroundColor: initial.backgroundColor,
|
|
3996
|
-
chainColorTheme,
|
|
3997
3113
|
edgeColor: initial.edgeColor,
|
|
3998
3114
|
highlightColor: initial.highlightColor,
|
|
3999
3115
|
molstarSpec: initial.molstarSpec,
|
|
4000
|
-
residueValueTheme,
|
|
4001
3116
|
root: container,
|
|
4002
3117
|
showAxes: initial.showAxes,
|
|
4003
3118
|
showSequenceViewer: initial.showSequenceViewer,
|
|
@@ -4008,12 +3123,18 @@ function useMolstarPlugin({ backgroundColor, chainColors, containerRef, download
|
|
|
4008
3123
|
return;
|
|
4009
3124
|
}
|
|
4010
3125
|
pluginRef.current = plugin;
|
|
4011
|
-
|
|
4012
|
-
|
|
3126
|
+
const scene = new require_renderStructureImage.StructureScene(plugin, {
|
|
3127
|
+
draw: sceneModeRef.current === "managed",
|
|
3128
|
+
mode: initial.mode,
|
|
3129
|
+
onBusyChange: setSceneBusy,
|
|
3130
|
+
onRebuild: () => setSceneVersion((version) => version + 1),
|
|
3131
|
+
reportError
|
|
3132
|
+
});
|
|
3133
|
+
sceneRef.current = scene;
|
|
4013
3134
|
const latest = initialPropsRef.current;
|
|
4014
|
-
const loaded = yield loadStructure(plugin, latest.structure, latest.hasPlddt, latest.showAxes);
|
|
4015
3135
|
currentStructureRef.current = latest.structure;
|
|
4016
|
-
|
|
3136
|
+
yield scene.enqueue(() => loadAndDraw(plugin, scene, latest.structure, () => !cancelled));
|
|
3137
|
+
if (cancelled) return;
|
|
4017
3138
|
/**
|
|
4018
3139
|
* Mol*'s click behavior is a BehaviorSubject, so subscribing replays
|
|
4019
3140
|
* whatever it is currently holding - which, before anything has been
|
|
@@ -4051,37 +3172,46 @@ function useMolstarPlugin({ backgroundColor, chainColors, containerRef, download
|
|
|
4051
3172
|
lastHoverRef.current = residue;
|
|
4052
3173
|
(_onResidueHoverRef$cu = onResidueHoverRef.current) === null || _onResidueHoverRef$cu === void 0 || _onResidueHoverRef$cu.call(onResidueHoverRef, residue);
|
|
4053
3174
|
});
|
|
4054
|
-
clipSubscription = (_plugin$
|
|
3175
|
+
clipSubscription = (_plugin$canvas3d = plugin.canvas3d) === null || _plugin$canvas3d === void 0 ? void 0 : _plugin$canvas3d.didDraw.subscribe(() => {
|
|
4055
3176
|
syncClipToZoom(plugin, () => clipRatioRef.current);
|
|
4056
3177
|
});
|
|
4057
3178
|
if (!cancelled) setIsReady(true);
|
|
4058
3179
|
} catch (error) {
|
|
4059
|
-
|
|
3180
|
+
if (!cancelled) reportError(error, "init");
|
|
4060
3181
|
}
|
|
4061
3182
|
});
|
|
4062
3183
|
return function init() {
|
|
4063
|
-
return
|
|
3184
|
+
return _ref4.apply(this, arguments);
|
|
4064
3185
|
};
|
|
4065
3186
|
}();
|
|
4066
3187
|
init();
|
|
4067
3188
|
return () => {
|
|
4068
|
-
var
|
|
3189
|
+
var _sceneRef$current;
|
|
4069
3190
|
cancelled = true;
|
|
4070
3191
|
clipSubscription === null || clipSubscription === void 0 || clipSubscription.unsubscribe();
|
|
4071
|
-
(
|
|
3192
|
+
(_sceneRef$current = sceneRef.current) === null || _sceneRef$current === void 0 || _sceneRef$current.dispose();
|
|
3193
|
+
sceneRef.current = null;
|
|
3194
|
+
const plugin = pluginRef.current;
|
|
3195
|
+
try {
|
|
3196
|
+
if (plugin && handedOverRef.current === plugin) {
|
|
3197
|
+
var _onDisposeRef$current;
|
|
3198
|
+
handedOverRef.current = null;
|
|
3199
|
+
(_onDisposeRef$current = onDisposeRef.current) === null || _onDisposeRef$current === void 0 || _onDisposeRef$current.call(onDisposeRef);
|
|
3200
|
+
}
|
|
3201
|
+
} finally {
|
|
3202
|
+
plugin === null || plugin === void 0 || plugin.dispose();
|
|
3203
|
+
}
|
|
4072
3204
|
pluginRef.current = null;
|
|
4073
|
-
residueValueThemeRef.current = null;
|
|
4074
|
-
chainColorThemeRef.current = null;
|
|
4075
|
-
componentRefsRef.current = /* @__PURE__ */ new Map();
|
|
4076
3205
|
residuesByChainRef.current = /* @__PURE__ */ new Map();
|
|
3206
|
+
addressIndexRef.current = /* @__PURE__ */ new Map();
|
|
4077
3207
|
currentStructureRef.current = null;
|
|
4078
3208
|
clipRatioRef.current = null;
|
|
4079
3209
|
setIsReady(false);
|
|
4080
3210
|
};
|
|
4081
3211
|
}, []);
|
|
4082
3212
|
(0, react.useEffect)(() => {
|
|
4083
|
-
var _pluginRef$
|
|
4084
|
-
const canvas3d = (_pluginRef$
|
|
3213
|
+
var _pluginRef$current, _initialPropsRef$curr;
|
|
3214
|
+
const canvas3d = (_pluginRef$current = pluginRef.current) === null || _pluginRef$current === void 0 ? void 0 : _pluginRef$current.canvas3d;
|
|
4085
3215
|
if (!canvas3d || !isReady) return;
|
|
4086
3216
|
canvas3d.setProps({
|
|
4087
3217
|
marking: {
|
|
@@ -4110,6 +3240,8 @@ function useMolstarPlugin({ backgroundColor, chainColors, containerRef, download
|
|
|
4110
3240
|
onChainHover,
|
|
4111
3241
|
onChainSelect,
|
|
4112
3242
|
onChainToggle,
|
|
3243
|
+
onError: reportError,
|
|
3244
|
+
sceneBusy,
|
|
4113
3245
|
selectedChains,
|
|
4114
3246
|
sequenceViewerBackgroundColor,
|
|
4115
3247
|
showAxes
|
|
@@ -4121,6 +3253,8 @@ function useMolstarPlugin({ backgroundColor, chainColors, containerRef, download
|
|
|
4121
3253
|
onChainHover,
|
|
4122
3254
|
onChainSelect,
|
|
4123
3255
|
onChainToggle,
|
|
3256
|
+
reportError,
|
|
3257
|
+
sceneBusy,
|
|
4124
3258
|
selectedChains,
|
|
4125
3259
|
sequenceViewerBackgroundColor,
|
|
4126
3260
|
showAxes,
|
|
@@ -4132,34 +3266,55 @@ function useMolstarPlugin({ backgroundColor, chainColors, containerRef, download
|
|
|
4132
3266
|
}, [showAxes, isReady]);
|
|
4133
3267
|
(0, react.useEffect)(() => {
|
|
4134
3268
|
const plugin = pluginRef.current;
|
|
4135
|
-
|
|
3269
|
+
const scene = sceneRef.current;
|
|
3270
|
+
if (!plugin || !scene || !isReady) return;
|
|
4136
3271
|
if (structure === currentStructureRef.current) return;
|
|
4137
3272
|
currentStructureRef.current = structure;
|
|
4138
3273
|
clipRatioRef.current = null;
|
|
4139
3274
|
lastHoverRef.current = null;
|
|
4140
|
-
|
|
4141
|
-
if (pluginRef.current
|
|
4142
|
-
adoptLoadedStructure(plugin, loaded);
|
|
3275
|
+
scene.enqueue(() => loadAndDraw(plugin, scene, structure, () => pluginRef.current === plugin)).catch((error) => {
|
|
3276
|
+
if (pluginRef.current === plugin) reportError(error, "load");
|
|
4143
3277
|
});
|
|
4144
3278
|
}, [
|
|
4145
3279
|
structure,
|
|
4146
|
-
hasPlddt,
|
|
4147
3280
|
isReady,
|
|
4148
|
-
|
|
3281
|
+
loadAndDraw,
|
|
3282
|
+
reportError
|
|
4149
3283
|
]);
|
|
3284
|
+
/**
|
|
3285
|
+
* Keys for the scene props that arrive as fresh objects on every render, so
|
|
3286
|
+
* the update below turns on what they say rather than on their identity.
|
|
3287
|
+
* `plddt` and the overlay are compared by identity, as they are elsewhere.
|
|
3288
|
+
*/
|
|
3289
|
+
const hiddenKey = require_renderStructureImage.chainSetKey(sceneProps.hiddenChains);
|
|
3290
|
+
const sceneHighlightsKey = require_renderStructureImage.highlightsKey(sceneProps.highlights);
|
|
3291
|
+
const chainColorsKey = JSON.stringify((_sceneProps$chainColo = sceneProps.chainColors) !== null && _sceneProps$chainColo !== void 0 ? _sceneProps$chainColo : null);
|
|
4150
3292
|
(0, react.useEffect)(() => {
|
|
4151
|
-
const
|
|
4152
|
-
if (!
|
|
4153
|
-
|
|
4154
|
-
}, [
|
|
3293
|
+
const scene = sceneRef.current;
|
|
3294
|
+
if (!scene || !isReady || sceneModeRef.current !== "managed") return;
|
|
3295
|
+
scene.update(scenePropsRef.current);
|
|
3296
|
+
}, [
|
|
3297
|
+
isReady,
|
|
3298
|
+
sceneProps.representation,
|
|
3299
|
+
hiddenKey,
|
|
3300
|
+
sceneHighlightsKey,
|
|
3301
|
+
sceneProps.colorBy,
|
|
3302
|
+
chainColorsKey,
|
|
3303
|
+
sceneProps.plddt,
|
|
3304
|
+
sceneProps.overlay,
|
|
3305
|
+
sceneProps.mode
|
|
3306
|
+
]);
|
|
4155
3307
|
return {
|
|
4156
|
-
|
|
3308
|
+
addressIndexRef,
|
|
4157
3309
|
chains,
|
|
3310
|
+
framedOrientationRef,
|
|
4158
3311
|
isReady,
|
|
4159
3312
|
loadCount,
|
|
4160
3313
|
pluginRef,
|
|
4161
3314
|
residuesByChainRef,
|
|
4162
|
-
|
|
3315
|
+
sceneMode: sceneModeRef.current,
|
|
3316
|
+
sceneRef,
|
|
3317
|
+
sceneVersion,
|
|
4163
3318
|
setClipRatio
|
|
4164
3319
|
};
|
|
4165
3320
|
}
|
|
@@ -4232,7 +3387,7 @@ function setFocusNeighbourhood(_x, _x2) {
|
|
|
4232
3387
|
return _setFocusNeighbourhood.apply(this, arguments);
|
|
4233
3388
|
}
|
|
4234
3389
|
function _setFocusNeighbourhood() {
|
|
4235
|
-
_setFocusNeighbourhood = _asyncToGenerator(function* (plugin, includeNeighbours) {
|
|
3390
|
+
_setFocusNeighbourhood = require_renderStructureImage._asyncToGenerator(function* (plugin, includeNeighbours) {
|
|
4236
3391
|
const expandRadius = includeNeighbours ? NEIGHBOUR_RADIUS : OWN_RESIDUES_ONLY;
|
|
4237
3392
|
yield plugin.state.updateBehavior(molstar_lib_mol_plugin_behavior_dynamic_selection_structure_focus_representation.StructureFocusRepresentation, (params) => {
|
|
4238
3393
|
params.components = FOCUS_COMPONENTS;
|
|
@@ -4342,7 +3497,7 @@ function useSelectionFocus({ hiddenChains, isReady, pluginRef, selection, setCli
|
|
|
4342
3497
|
* itself - and comparing strings rather than objects is what keeps a consumer
|
|
4343
3498
|
* echoing an equal selection back from refocusing on every render.
|
|
4344
3499
|
*/
|
|
4345
|
-
const focusKey = selection ? `${selectionKey(selection)}#${[...hiddenChains].sort().join(",")}` : null;
|
|
3500
|
+
const focusKey = selection ? `${require_renderStructureImage.selectionKey(selection)}#${[...hiddenChains].sort().join(",")}` : null;
|
|
4346
3501
|
/**
|
|
4347
3502
|
* Whether the selection names chains and nothing else, which is the shape
|
|
4348
3503
|
* shown by dimming the chains around it rather than by focusing it.
|
|
@@ -4363,7 +3518,7 @@ function useSelectionFocus({ hiddenChains, isReady, pluginRef, selection, setCli
|
|
|
4363
3518
|
return;
|
|
4364
3519
|
}
|
|
4365
3520
|
const chosen = selection;
|
|
4366
|
-
const loci = lociForSelection(plugin, chosen, hiddenChains);
|
|
3521
|
+
const loci = require_renderStructureImage.lociForSelection(plugin, chosen, hiddenChains);
|
|
4367
3522
|
if (!loci) {
|
|
4368
3523
|
clearFocus(plugin, setClipRatio, false);
|
|
4369
3524
|
return;
|
|
@@ -4431,34 +3586,34 @@ function useSelectionReadout({ hoveredResidue, isReady, plddt, pluginRef, residu
|
|
|
4431
3586
|
(0, react.useEffect)(() => {
|
|
4432
3587
|
var _residuesByChainRef$c;
|
|
4433
3588
|
const plugin = pluginRef.current;
|
|
4434
|
-
if (!plugin || !isReady || isEmptySelection(selection)) {
|
|
3589
|
+
if (!plugin || !isReady || require_renderStructureImage.isEmptySelection(selection)) {
|
|
4435
3590
|
setResolved(null);
|
|
4436
3591
|
return;
|
|
4437
3592
|
}
|
|
4438
3593
|
const chosen = selection;
|
|
4439
|
-
const residues = selectionResidues(chosen, (_residuesByChainRef$c = residuesByChainRef.current) !== null && _residuesByChainRef$c !== void 0 ? _residuesByChainRef$c : /* @__PURE__ */ new Map());
|
|
3594
|
+
const residues = require_renderStructureImage.selectionResidues(chosen, (_residuesByChainRef$c = residuesByChainRef.current) !== null && _residuesByChainRef$c !== void 0 ? _residuesByChainRef$c : /* @__PURE__ */ new Map());
|
|
4440
3595
|
if (residues.length === 0) {
|
|
4441
3596
|
setResolved(null);
|
|
4442
3597
|
return;
|
|
4443
3598
|
}
|
|
4444
3599
|
if (residues.length > 1) {
|
|
4445
3600
|
setResolved({
|
|
4446
|
-
label: selectionLabel(chosen, residues.length),
|
|
3601
|
+
label: require_renderStructureImage.selectionLabel(chosen, residues.length),
|
|
4447
3602
|
residues
|
|
4448
3603
|
});
|
|
4449
3604
|
return;
|
|
4450
3605
|
}
|
|
4451
|
-
const loci = lociForSelection(plugin, chosen);
|
|
3606
|
+
const loci = require_renderStructureImage.lociForSelection(plugin, chosen);
|
|
4452
3607
|
const residue = loci && residueRefFromLoci(loci);
|
|
4453
3608
|
setResolved(residue ? {
|
|
4454
3609
|
label: residueLabel(residue),
|
|
4455
3610
|
residues
|
|
4456
3611
|
} : null);
|
|
4457
|
-
}, [isReady, selection && selectionKey(selection)]);
|
|
3612
|
+
}, [isReady, selection && require_renderStructureImage.selectionKey(selection)]);
|
|
4458
3613
|
const buildReadout = (0, react.useCallback)((label, residues) => ({
|
|
4459
3614
|
label,
|
|
4460
|
-
plddt: meanOverResidues(residues, (i) => plddt === null || plddt === void 0 ? void 0 : plddt[i]),
|
|
4461
|
-
value: meanOverResidues(residues, (i) => residueOverlay === null || residueOverlay === void 0 ? void 0 : residueOverlay.values.get(i)),
|
|
3615
|
+
plddt: require_renderStructureImage.meanOverResidues(residues, (i) => plddt === null || plddt === void 0 ? void 0 : plddt[i]),
|
|
3616
|
+
value: require_renderStructureImage.meanOverResidues(residues, (i) => residueOverlay === null || residueOverlay === void 0 ? void 0 : residueOverlay.values.get(i)),
|
|
4462
3617
|
residueCount: residues.length
|
|
4463
3618
|
}), [plddt, residueOverlay]);
|
|
4464
3619
|
return {
|
|
@@ -4467,52 +3622,6 @@ function useSelectionReadout({ hoveredResidue, isReady, plddt, pluginRef, residu
|
|
|
4467
3622
|
};
|
|
4468
3623
|
}
|
|
4469
3624
|
//#endregion
|
|
4470
|
-
//#region src/core/ProteinStructureViewer/hooks/useStructureColoring.ts
|
|
4471
|
-
/**
|
|
4472
|
-
* Decides what is coloring the structure and keeps that theme's data current.
|
|
4473
|
-
*
|
|
4474
|
-
* Three themes compete for the same representations, in a fixed order: a
|
|
4475
|
-
* residue value overlay, then pLDDT scores, then per-chain colors. Only one
|
|
4476
|
-
* can be applied, so the precedence lives here rather than being spread across
|
|
4477
|
-
* the hooks that own each theme's data - and the legend resolves what to
|
|
4478
|
-
* describe the same way, so the two cannot disagree about what is on screen.
|
|
4479
|
-
*
|
|
4480
|
-
* Recoloring happens in place: the camera is left where it is, so selecting or
|
|
4481
|
-
* switching an overlay does not zoom back out to the default view.
|
|
4482
|
-
*/
|
|
4483
|
-
function useStructureColoring({ chainColorThemeRef, chainColors, hasPlddt, isReady, mode, overlay, pluginRef, residueValueThemeRef }) {
|
|
4484
|
-
(0, react.useEffect)(() => {
|
|
4485
|
-
const plugin = pluginRef.current;
|
|
4486
|
-
const residueTheme = residueValueThemeRef.current;
|
|
4487
|
-
const chainTheme = chainColorThemeRef.current;
|
|
4488
|
-
if (!plugin || !residueTheme || !chainTheme || !isReady) return;
|
|
4489
|
-
chainTheme.setState(chainColors);
|
|
4490
|
-
if (overlay) {
|
|
4491
|
-
var _overlay$colorScale, _overlay$min;
|
|
4492
|
-
residueTheme.setState({
|
|
4493
|
-
colorScale: (_overlay$colorScale = overlay.colorScale) !== null && _overlay$colorScale !== void 0 ? _overlay$colorScale : require_colorScales.PLASMA_COLOR_SCALE,
|
|
4494
|
-
max: overlay.max,
|
|
4495
|
-
min: (_overlay$min = overlay.min) !== null && _overlay$min !== void 0 ? _overlay$min : 0,
|
|
4496
|
-
mode,
|
|
4497
|
-
values: overlay.values
|
|
4498
|
-
});
|
|
4499
|
-
applyColorTheme(plugin, RESIDUE_VALUE_THEME_NAME);
|
|
4500
|
-
return;
|
|
4501
|
-
}
|
|
4502
|
-
residueTheme.setState({
|
|
4503
|
-
mode,
|
|
4504
|
-
values: /* @__PURE__ */ new Map()
|
|
4505
|
-
});
|
|
4506
|
-
applyColorTheme(plugin, hasPlddt ? PLDDT_THEME_NAME : FALLBACK_THEME_NAME);
|
|
4507
|
-
}, [
|
|
4508
|
-
overlay,
|
|
4509
|
-
hasPlddt,
|
|
4510
|
-
isReady,
|
|
4511
|
-
mode,
|
|
4512
|
-
chainColors
|
|
4513
|
-
]);
|
|
4514
|
-
}
|
|
4515
|
-
//#endregion
|
|
4516
3625
|
//#region src/core/ProteinStructureViewer/ProteinStructureViewer.types.ts
|
|
4517
3626
|
/** Pixel dimensions each resolution produces, for documentation and labels. */
|
|
4518
3627
|
const DOWNLOAD_RESOLUTIONS = {
|
|
@@ -4526,20 +3635,33 @@ const DOWNLOAD_RESOLUTIONS = {
|
|
|
4526
3635
|
const _excluded = [
|
|
4527
3636
|
"backgroundColor",
|
|
4528
3637
|
"chainColors",
|
|
3638
|
+
"colorBy",
|
|
4529
3639
|
"disableChainHighlightOnHover",
|
|
4530
3640
|
"download",
|
|
4531
3641
|
"hiddenChains",
|
|
3642
|
+
"highlights",
|
|
3643
|
+
"initialCamera",
|
|
3644
|
+
"onCameraChange",
|
|
4532
3645
|
"onChainVisibilityChange",
|
|
4533
3646
|
"onChainsChange",
|
|
4534
3647
|
"molstarSpec",
|
|
3648
|
+
"onDispose",
|
|
3649
|
+
"onError",
|
|
3650
|
+
"onReady",
|
|
4535
3651
|
"onResidueClick",
|
|
4536
3652
|
"onResidueHover",
|
|
4537
3653
|
"onSelectionChange",
|
|
3654
|
+
"onStructureLoad",
|
|
3655
|
+
"orientation",
|
|
3656
|
+
"projection",
|
|
3657
|
+
"representation",
|
|
4538
3658
|
"structure",
|
|
4539
3659
|
"plddt",
|
|
4540
3660
|
"residueOverlay",
|
|
3661
|
+
"sceneMode",
|
|
4541
3662
|
"selection",
|
|
4542
3663
|
"sequenceViewerBackgroundColor",
|
|
3664
|
+
"sequenceViewerHeight",
|
|
4543
3665
|
"showAxes",
|
|
4544
3666
|
"showChainLegend",
|
|
4545
3667
|
"showLegend",
|
|
@@ -4564,16 +3686,26 @@ const PLDDT_SCALE_LABEL = "pLDDT";
|
|
|
4564
3686
|
const DEFAULT_OVERLAY_LABEL = "Value";
|
|
4565
3687
|
/** Readout slot label used when an overlay does not name one. */
|
|
4566
3688
|
const DEFAULT_READOUT_LABEL = "Value";
|
|
3689
|
+
const NO_SCALE = {
|
|
3690
|
+
scale: null,
|
|
3691
|
+
scaleLabel: void 0,
|
|
3692
|
+
scaleMax: null,
|
|
3693
|
+
scaleTooltip: void 0,
|
|
3694
|
+
scaleTooltipProps: void 0,
|
|
3695
|
+
valueLabel: void 0
|
|
3696
|
+
};
|
|
4567
3697
|
/**
|
|
4568
3698
|
* Chooses what the legend describes, following whatever is actually coloring
|
|
4569
|
-
* the structure: the overlay when
|
|
4570
|
-
*
|
|
4571
|
-
*
|
|
4572
|
-
*
|
|
4573
|
-
|
|
4574
|
-
|
|
4575
|
-
|
|
3699
|
+
* the structure: the overlay when it is painting, the pLDDT bands when they
|
|
3700
|
+
* are, and nothing at all for chain coloring - which no per-residue scale
|
|
3701
|
+
* describes, so a key would be labelling colors that are not on screen. An
|
|
3702
|
+
* overlay named by `colorBy` but not supplied paints everything neutral, and
|
|
3703
|
+
* has no key either.
|
|
3704
|
+
*/
|
|
3705
|
+
function resolveScaleProps(colorBy, overlay) {
|
|
3706
|
+
if (colorBy === "overlay") {
|
|
4576
3707
|
var _overlay$colorScale, _overlay$label, _overlay$min, _overlay$readoutLabel;
|
|
3708
|
+
if (!overlay) return NO_SCALE;
|
|
4577
3709
|
return {
|
|
4578
3710
|
scale: (_overlay$colorScale = overlay.colorScale) !== null && _overlay$colorScale !== void 0 ? _overlay$colorScale : require_colorScales.PLASMA_COLOR_SCALE,
|
|
4579
3711
|
scaleLabel: (_overlay$label = overlay.label) !== null && _overlay$label !== void 0 ? _overlay$label : DEFAULT_OVERLAY_LABEL,
|
|
@@ -4584,22 +3716,11 @@ function resolveScaleProps(overlay, hasPlddt) {
|
|
|
4584
3716
|
valueLabel: (_overlay$readoutLabel = overlay.readoutLabel) !== null && _overlay$readoutLabel !== void 0 ? _overlay$readoutLabel : DEFAULT_READOUT_LABEL
|
|
4585
3717
|
};
|
|
4586
3718
|
}
|
|
4587
|
-
if (
|
|
4588
|
-
scale: PLDDT_COLOR_SCALE,
|
|
4589
|
-
scaleLabel: PLDDT_SCALE_LABEL
|
|
4590
|
-
|
|
4591
|
-
|
|
4592
|
-
scaleTooltipProps: void 0,
|
|
4593
|
-
valueLabel: void 0
|
|
4594
|
-
};
|
|
4595
|
-
return {
|
|
4596
|
-
scale: null,
|
|
4597
|
-
scaleLabel: void 0,
|
|
4598
|
-
scaleMax: null,
|
|
4599
|
-
scaleTooltip: void 0,
|
|
4600
|
-
scaleTooltipProps: void 0,
|
|
4601
|
-
valueLabel: void 0
|
|
4602
|
-
};
|
|
3719
|
+
if (colorBy === "plddt") return require_objectSpread2._objectSpread2(require_objectSpread2._objectSpread2({}, NO_SCALE), {}, {
|
|
3720
|
+
scale: require_renderStructureImage.PLDDT_COLOR_SCALE,
|
|
3721
|
+
scaleLabel: PLDDT_SCALE_LABEL
|
|
3722
|
+
});
|
|
3723
|
+
return NO_SCALE;
|
|
4603
3724
|
}
|
|
4604
3725
|
/**
|
|
4605
3726
|
* Interactive 3D protein structure viewer built on Mol*, with a sequence panel,
|
|
@@ -4614,20 +3735,15 @@ function resolveScaleProps(overlay, hasPlddt) {
|
|
|
4614
3735
|
*/
|
|
4615
3736
|
const ProteinStructureViewer = (0, react.forwardRef)((props, ref) => {
|
|
4616
3737
|
var _selection$chains;
|
|
4617
|
-
const { backgroundColor, chainColors: chainColorOverrides, disableChainHighlightOnHover = false, download, hiddenChains: hiddenChainsProp, onChainVisibilityChange, onChainsChange, molstarSpec, onResidueClick, onResidueHover, onSelectionChange, structure, plddt, residueOverlay, selection: selectionProp, sequenceViewerBackgroundColor, showAxes = true, showChainLegend = true, showLegend = true, showSequenceViewer = true, stats } = props, rest = require_objectSpread2._objectWithoutProperties(props, _excluded);
|
|
3738
|
+
const { backgroundColor, chainColors: chainColorOverrides, colorBy: colorByProp, disableChainHighlightOnHover = false, download, hiddenChains: hiddenChainsProp, highlights, initialCamera, onCameraChange, onChainVisibilityChange, onChainsChange, molstarSpec, onDispose, onError, onReady, onResidueClick, onResidueHover, onSelectionChange, onStructureLoad, orientation, projection, representation = "cartoon", structure, plddt, residueOverlay, sceneMode = "managed", selection: selectionProp, sequenceViewerBackgroundColor, sequenceViewerHeight, showAxes = true, showChainLegend = true, showLegend = true, showSequenceViewer = true, stats } = props, rest = require_objectSpread2._objectWithoutProperties(props, _excluded);
|
|
4618
3739
|
const theme = (0, _mui_material_styles.useTheme)();
|
|
4619
3740
|
const mode = (0, _czi_sds_components.getMode)({ theme });
|
|
4620
3741
|
const semanticColors = (0, _czi_sds_components.getSemanticColors)({ theme });
|
|
4621
3742
|
const pluginMountRef = (0, react.useRef)(null);
|
|
4622
|
-
const
|
|
4623
|
-
const processedStructure = (0, react.useMemo)(() => hasPlddt ? injectPlddt(structure, plddt) : structure, [
|
|
4624
|
-
structure,
|
|
4625
|
-
plddt,
|
|
4626
|
-
hasPlddt
|
|
4627
|
-
]);
|
|
3743
|
+
const colorBy = require_renderStructureImage.resolveColorBy(colorByProp, residueOverlay, plddt);
|
|
4628
3744
|
const bgColor = (0, react.useMemo)(() => {
|
|
4629
3745
|
var _semanticColors$base;
|
|
4630
|
-
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$base.backgroundPrimary, FALLBACK_BACKGROUND_COLOR[mode]);
|
|
3746
|
+
return require_renderStructureImage.themeColor(backgroundColor !== null && backgroundColor !== void 0 ? backgroundColor : semanticColors === null || semanticColors === void 0 || (_semanticColors$base = semanticColors.base) === null || _semanticColors$base === void 0 ? void 0 : _semanticColors$base.backgroundPrimary, FALLBACK_BACKGROUND_COLOR[mode]);
|
|
4631
3747
|
}, [
|
|
4632
3748
|
backgroundColor,
|
|
4633
3749
|
mode,
|
|
@@ -4635,11 +3751,11 @@ const ProteinStructureViewer = (0, react.forwardRef)((props, ref) => {
|
|
|
4635
3751
|
]);
|
|
4636
3752
|
const edgeColor = (0, react.useMemo)(() => {
|
|
4637
3753
|
var _semanticColors$base2;
|
|
4638
|
-
return themeColor(semanticColors === null || semanticColors === void 0 || (_semanticColors$base2 = semanticColors.base) === null || _semanticColors$base2 === void 0 ? void 0 : _semanticColors$base2.borderPrimary, FALLBACK_EDGE_COLOR);
|
|
3754
|
+
return require_renderStructureImage.themeColor(semanticColors === null || semanticColors === void 0 || (_semanticColors$base2 = semanticColors.base) === null || _semanticColors$base2 === void 0 ? void 0 : _semanticColors$base2.borderPrimary, FALLBACK_EDGE_COLOR);
|
|
4639
3755
|
}, [semanticColors]);
|
|
4640
3756
|
const highlightColor = (0, react.useMemo)(() => {
|
|
4641
3757
|
var _semanticColors$base3;
|
|
4642
|
-
return themeColor(semanticColors === null || semanticColors === void 0 || (_semanticColors$base3 = semanticColors.base) === null || _semanticColors$base3 === void 0 ? void 0 : _semanticColors$base3.fillSelected, FALLBACK_HIGHLIGHT_COLOR);
|
|
3758
|
+
return require_renderStructureImage.themeColor(semanticColors === null || semanticColors === void 0 || (_semanticColors$base3 = semanticColors.base) === null || _semanticColors$base3 === void 0 ? void 0 : _semanticColors$base3.fillSelected, FALLBACK_HIGHLIGHT_COLOR);
|
|
4643
3759
|
}, [semanticColors]);
|
|
4644
3760
|
const { handleResidueHover, hoveredResidue } = useResidueHoverState(onResidueHover);
|
|
4645
3761
|
const { changeSelection, selection } = useSelection({
|
|
@@ -4668,8 +3784,8 @@ const ProteinStructureViewer = (0, react.forwardRef)((props, ref) => {
|
|
|
4668
3784
|
* than undoing itself.
|
|
4669
3785
|
*/
|
|
4670
3786
|
const handleChainSelect = (0, react.useCallback)((chainId) => {
|
|
4671
|
-
var _selection$chains2, _selection$residues;
|
|
4672
|
-
changeSelection((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) ? null : { chains: [chainId] });
|
|
3787
|
+
var _selection$chains2, _selection$residues, _selection$addresses;
|
|
3788
|
+
changeSelection((selection === null || selection === void 0 || (_selection$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$residues.length) && !((_selection$addresses = selection.addresses) === null || _selection$addresses === void 0 ? void 0 : _selection$addresses.length) ? null : { chains: [chainId] });
|
|
4673
3789
|
}, [changeSelection, selection]);
|
|
4674
3790
|
/**
|
|
4675
3791
|
* Dims every other chain while a chain's name is pointed at, in the legend
|
|
@@ -4693,13 +3809,11 @@ const ProteinStructureViewer = (0, react.forwardRef)((props, ref) => {
|
|
|
4693
3809
|
hiddenChains: hiddenChainsProp,
|
|
4694
3810
|
onChainVisibilityChange
|
|
4695
3811
|
});
|
|
4696
|
-
const {
|
|
3812
|
+
const { addressIndexRef, chains: loadedChains, framedOrientationRef, isReady, loadCount, pluginRef, residuesByChainRef, sceneRef, sceneVersion, setClipRatio } = useMolstarPlugin({
|
|
4697
3813
|
backgroundColor: bgColor,
|
|
4698
|
-
chainColors,
|
|
4699
3814
|
containerRef: pluginMountRef,
|
|
4700
3815
|
download,
|
|
4701
3816
|
edgeColor,
|
|
4702
|
-
hasPlddt,
|
|
4703
3817
|
hiddenChains,
|
|
4704
3818
|
highlightColor,
|
|
4705
3819
|
mode,
|
|
@@ -4707,23 +3821,52 @@ const ProteinStructureViewer = (0, react.forwardRef)((props, ref) => {
|
|
|
4707
3821
|
onChainHover: highlightChain,
|
|
4708
3822
|
onChainSelect: handleChainSelect,
|
|
4709
3823
|
onChainToggle: toggleChain,
|
|
3824
|
+
onDispose,
|
|
3825
|
+
onError,
|
|
3826
|
+
onReady,
|
|
4710
3827
|
onResidueClick,
|
|
4711
3828
|
onResidueHover: handleResidueHover,
|
|
4712
3829
|
onSelectionChange: changeSelection,
|
|
4713
3830
|
onSelectionClear: handleSelectionClear,
|
|
3831
|
+
onStructureLoad,
|
|
3832
|
+
sceneProps: {
|
|
3833
|
+
chainColors: chainColorOverrides,
|
|
3834
|
+
colorBy: colorByProp,
|
|
3835
|
+
hiddenChains,
|
|
3836
|
+
highlights,
|
|
3837
|
+
initialCamera,
|
|
3838
|
+
mode,
|
|
3839
|
+
orientation,
|
|
3840
|
+
overlay: residueOverlay,
|
|
3841
|
+
plddt,
|
|
3842
|
+
projection,
|
|
3843
|
+
representation
|
|
3844
|
+
},
|
|
3845
|
+
sceneMode,
|
|
4714
3846
|
selectedChains,
|
|
4715
3847
|
sequenceViewerBackgroundColor,
|
|
4716
3848
|
showAxes,
|
|
4717
3849
|
showSequenceViewer,
|
|
4718
|
-
structure
|
|
3850
|
+
structure
|
|
4719
3851
|
});
|
|
4720
3852
|
highlightChainRef.current = useChainHighlight({
|
|
4721
3853
|
disabled: disableChainHighlightOnHover,
|
|
4722
3854
|
hiddenChains,
|
|
4723
3855
|
loadCount,
|
|
4724
3856
|
pluginRef,
|
|
3857
|
+
sceneVersion,
|
|
4725
3858
|
selectedChains
|
|
4726
3859
|
});
|
|
3860
|
+
useCamera({
|
|
3861
|
+
framedOrientationRef,
|
|
3862
|
+
highlights,
|
|
3863
|
+
isReady,
|
|
3864
|
+
onCameraChange,
|
|
3865
|
+
orientation,
|
|
3866
|
+
pluginRef,
|
|
3867
|
+
projection,
|
|
3868
|
+
sceneRef
|
|
3869
|
+
});
|
|
4727
3870
|
(0, react.useEffect)(() => {
|
|
4728
3871
|
setChains(loadedChains);
|
|
4729
3872
|
}, [loadedChains]);
|
|
@@ -4733,21 +3876,19 @@ const ProteinStructureViewer = (0, react.forwardRef)((props, ref) => {
|
|
|
4733
3876
|
var _onChainsChangeRef$cu;
|
|
4734
3877
|
(_onChainsChangeRef$cu = onChainsChangeRef.current) === null || _onChainsChangeRef$cu === void 0 || _onChainsChangeRef$cu.call(onChainsChangeRef, loadedChains);
|
|
4735
3878
|
}, [loadedChains]);
|
|
4736
|
-
|
|
4737
|
-
|
|
4738
|
-
|
|
4739
|
-
|
|
4740
|
-
|
|
4741
|
-
|
|
4742
|
-
|
|
4743
|
-
|
|
4744
|
-
residueValueThemeRef
|
|
4745
|
-
});
|
|
3879
|
+
const focusedSelection = (0, react.useMemo)(() => {
|
|
3880
|
+
var _addressIndexRef$curr;
|
|
3881
|
+
return require_renderStructureImage.resolveSelectionAddresses(selection, (_addressIndexRef$curr = addressIndexRef.current) !== null && _addressIndexRef$curr !== void 0 ? _addressIndexRef$curr : /* @__PURE__ */ new Map());
|
|
3882
|
+
}, [
|
|
3883
|
+
selection,
|
|
3884
|
+
require_renderStructureImage.residueAddressesKey(selection === null || selection === void 0 ? void 0 : selection.addresses),
|
|
3885
|
+
loadCount
|
|
3886
|
+
]);
|
|
4746
3887
|
useSelectionFocus({
|
|
4747
3888
|
hiddenChains,
|
|
4748
3889
|
isReady,
|
|
4749
3890
|
pluginRef,
|
|
4750
|
-
selection,
|
|
3891
|
+
selection: focusedSelection,
|
|
4751
3892
|
setClipRatio
|
|
4752
3893
|
});
|
|
4753
3894
|
const { hoveredReadout, selectedReadout } = useSelectionReadout({
|
|
@@ -4757,9 +3898,9 @@ const ProteinStructureViewer = (0, react.forwardRef)((props, ref) => {
|
|
|
4757
3898
|
pluginRef,
|
|
4758
3899
|
residueOverlay,
|
|
4759
3900
|
residuesByChainRef,
|
|
4760
|
-
selection
|
|
3901
|
+
selection: focusedSelection
|
|
4761
3902
|
});
|
|
4762
|
-
const scaleProps = (0, react.useMemo)(() => resolveScaleProps(
|
|
3903
|
+
const scaleProps = (0, react.useMemo)(() => resolveScaleProps(colorBy, residueOverlay), [colorBy, residueOverlay]);
|
|
4763
3904
|
/**
|
|
4764
3905
|
* What a chain's swatch can show follows whatever is painting the
|
|
4765
3906
|
* structure, in the same order the color key resolves in.
|
|
@@ -4771,13 +3912,14 @@ const ProteinStructureViewer = (0, react.forwardRef)((props, ref) => {
|
|
|
4771
3912
|
* a swatch at all, so the rows keep their labels and toggles and the color
|
|
4772
3913
|
* key beside them does the describing.
|
|
4773
3914
|
*/
|
|
4774
|
-
const chainColoringActive =
|
|
4775
|
-
const plddtColoringActive =
|
|
3915
|
+
const chainColoringActive = colorBy === "chain";
|
|
3916
|
+
const plddtColoringActive = colorBy === "plddt";
|
|
4776
3917
|
return /* @__PURE__ */ (0, react_jsx_runtime.jsxs)(ViewerRoot, require_objectSpread2._objectSpread2(require_objectSpread2._objectSpread2({
|
|
4777
3918
|
ref,
|
|
3919
|
+
sequenceViewerHeight,
|
|
4778
3920
|
showSequenceViewer
|
|
4779
3921
|
}, rest), {}, { children: [/* @__PURE__ */ (0, react_jsx_runtime.jsx)(PluginMount, { ref: pluginMountRef }), showLegend && /* @__PURE__ */ (0, react_jsx_runtime.jsx)(StructureLegend, require_objectSpread2._objectSpread2({
|
|
4780
|
-
chainBandColors: plddtColoringActive ? PLDDT_BAND_COLORS : void 0,
|
|
3922
|
+
chainBandColors: plddtColoringActive ? require_renderStructureImage.PLDDT_BAND_COLORS : void 0,
|
|
4781
3923
|
chainColors: chainColoringActive ? chainColors : void 0,
|
|
4782
3924
|
chains: showChainLegend ? chains : [],
|
|
4783
3925
|
hiddenChains,
|
|
@@ -4787,6 +3929,7 @@ const ProteinStructureViewer = (0, react.forwardRef)((props, ref) => {
|
|
|
4787
3929
|
onChainToggle: toggleChain,
|
|
4788
3930
|
selectedChains,
|
|
4789
3931
|
selectedResidue: selectedReadout,
|
|
3932
|
+
sequenceViewerHeight,
|
|
4790
3933
|
showSequenceViewer,
|
|
4791
3934
|
stats: stats !== null && stats !== void 0 ? stats : []
|
|
4792
3935
|
}, scaleProps))] }));
|
|
@@ -4799,39 +3942,9 @@ Object.defineProperty(exports, "DOWNLOAD_RESOLUTIONS", {
|
|
|
4799
3942
|
return DOWNLOAD_RESOLUTIONS;
|
|
4800
3943
|
}
|
|
4801
3944
|
});
|
|
4802
|
-
Object.defineProperty(exports, "PLDDT_COLOR_SCALE", {
|
|
4803
|
-
enumerable: true,
|
|
4804
|
-
get: function() {
|
|
4805
|
-
return PLDDT_COLOR_SCALE;
|
|
4806
|
-
}
|
|
4807
|
-
});
|
|
4808
3945
|
Object.defineProperty(exports, "ProteinStructureViewer_default", {
|
|
4809
3946
|
enumerable: true,
|
|
4810
3947
|
get: function() {
|
|
4811
3948
|
return ProteinStructureViewer_default;
|
|
4812
3949
|
}
|
|
4813
3950
|
});
|
|
4814
|
-
Object.defineProperty(exports, "detectStructureFormat", {
|
|
4815
|
-
enumerable: true,
|
|
4816
|
-
get: function() {
|
|
4817
|
-
return detectStructureFormat;
|
|
4818
|
-
}
|
|
4819
|
-
});
|
|
4820
|
-
Object.defineProperty(exports, "injectPlddt", {
|
|
4821
|
-
enumerable: true,
|
|
4822
|
-
get: function() {
|
|
4823
|
-
return injectPlddt;
|
|
4824
|
-
}
|
|
4825
|
-
});
|
|
4826
|
-
Object.defineProperty(exports, "injectPlddtIntoMmcif", {
|
|
4827
|
-
enumerable: true,
|
|
4828
|
-
get: function() {
|
|
4829
|
-
return injectPlddtIntoMmcif;
|
|
4830
|
-
}
|
|
4831
|
-
});
|
|
4832
|
-
Object.defineProperty(exports, "injectPlddtIntoPdb", {
|
|
4833
|
-
enumerable: true,
|
|
4834
|
-
get: function() {
|
|
4835
|
-
return injectPlddtIntoPdb;
|
|
4836
|
-
}
|
|
4837
|
-
});
|