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+/**
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+ * Copyright (c) 2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
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+ *
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+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
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+ */
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+
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+import { ParamDefinition as PD } from '../../../mol-util/param-definition';
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+import { PluginBehavior } from '../../../mol-plugin/behavior/behavior';
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+import { Loci } from '../../../mol-model/loci';
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+import { DefaultQueryRuntimeTable } from '../../../mol-script/runtime/query/compiler';
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+import { PLDDTConfidenceColorThemeProvider } from './color/plddt';
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+import { QualityAssessment, QualityAssessmentProvider } from './prop';
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+import { StructureSelectionCategory, StructureSelectionQuery } from '../../../mol-plugin-state/helpers/structure-selection-query';
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+import { MolScriptBuilder as MS } from '../../../mol-script/language/builder';
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+import { OrderedSet } from '../../../mol-data/int';
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+import { cantorPairing } from '../../../mol-data/util';
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+import { QmeanScoreColorThemeProvider } from './color/qmean';
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+import { PresetStructureRepresentations, StructureRepresentationPresetProvider } from '../../../mol-plugin-state/builder/structure/representation-preset';
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+import { StateObjectRef } from '../../../mol-state';
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+
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+export const MAQualityAssessment = PluginBehavior.create<{ autoAttach: boolean, showTooltip: boolean }>({
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+ name: 'ma-quality-assessment-prop',
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+ category: 'custom-props',
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+ display: {
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+ name: 'Quality Assessment',
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+ description: 'Data included in Model Archive files.'
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+ },
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+ ctor: class extends PluginBehavior.Handler<{ autoAttach: boolean, showTooltip: boolean }> {
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+ private provider = QualityAssessmentProvider
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+
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+ private labelProvider = {
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+ label: (loci: Loci): string | undefined => {
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+ if (!this.params.showTooltip) return;
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+ return [
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+ plddtLabel(loci),
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+ qmeanLabel(loci),
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+ ].filter(l => !!l).join('</br>');
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+ }
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+ }
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+
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+ register(): void {
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+ DefaultQueryRuntimeTable.addCustomProp(this.provider.descriptor);
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+
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+ this.ctx.customModelProperties.register(this.provider, this.params.autoAttach);
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+
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+ this.ctx.managers.lociLabels.addProvider(this.labelProvider);
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+
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+ this.ctx.representation.structure.themes.colorThemeRegistry.add(PLDDTConfidenceColorThemeProvider);
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+ this.ctx.representation.structure.themes.colorThemeRegistry.add(QmeanScoreColorThemeProvider);
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+
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+ this.ctx.query.structure.registry.add(confidentPLDDT);
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+
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+ this.ctx.builders.structure.representation.registerPreset(QualityAssessmentPLDDTPreset);
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+ this.ctx.builders.structure.representation.registerPreset(QualityAssessmentQmeanPreset);
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+ }
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+
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+ update(p: { autoAttach: boolean, showTooltip: boolean }) {
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+ const updated = this.params.autoAttach !== p.autoAttach;
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+ this.params.autoAttach = p.autoAttach;
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+ this.params.showTooltip = p.showTooltip;
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+ this.ctx.customStructureProperties.setDefaultAutoAttach(this.provider.descriptor.name, this.params.autoAttach);
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+ return updated;
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+ }
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+
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+ unregister() {
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+ DefaultQueryRuntimeTable.removeCustomProp(this.provider.descriptor);
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+
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+ this.ctx.customStructureProperties.unregister(this.provider.descriptor.name);
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+
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+ this.ctx.managers.lociLabels.removeProvider(this.labelProvider);
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+
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+ this.ctx.representation.structure.themes.colorThemeRegistry.remove(PLDDTConfidenceColorThemeProvider);
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+ this.ctx.representation.structure.themes.colorThemeRegistry.remove(QmeanScoreColorThemeProvider);
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+
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+ this.ctx.query.structure.registry.remove(confidentPLDDT);
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+
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+ this.ctx.builders.structure.representation.unregisterPreset(QualityAssessmentPLDDTPreset);
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+ this.ctx.builders.structure.representation.unregisterPreset(QualityAssessmentQmeanPreset);
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+ }
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+ },
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+ params: () => ({
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+ autoAttach: PD.Boolean(false),
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+ showTooltip: PD.Boolean(true),
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+ })
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+});
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+
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+//
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+
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+function plddtCategory(score: number) {
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+ if (score > 50 && score <= 70) return 'Low';
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+ if (score > 70 && score <= 90) return 'Confident';
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+ if (score > 90) return 'Very high';
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+ return 'Very low';
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+}
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+
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+function plddtLabel(loci: Loci): string | undefined {
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+ return metricLabel(loci, 'pLDDT', (scoreAvg: number, countInfo: string) => `pLDDT Score ${countInfo}: ${scoreAvg.toFixed(2)} <small>(${plddtCategory(scoreAvg)})</small>`);
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+}
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+
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+function qmeanLabel(loci: Loci): string | undefined {
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+ return metricLabel(loci, 'qmean', (scoreAvg: number, countInfo: string) => `QMEAN Score ${countInfo}: ${scoreAvg.toFixed(2)}`);
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+}
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+
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+function metricLabel(loci: Loci, name: 'qmean' | 'pLDDT', label: (scoreAvg: number, countInfo: string) => string): string | undefined {
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+ if (loci.kind === 'element-loci') {
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+ if (loci.elements.length === 0) return;
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+
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+ const seen = new Set<number>();
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+ const scoreSeen = new Set<number>();
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+ let scoreSum = 0;
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+
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+ for (const { indices, unit } of loci.elements) {
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+ const metric = QualityAssessmentProvider.get(unit.model).value?.[name];
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+ if (!metric) continue;
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+
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+ const residueIndex = unit.model.atomicHierarchy.residueAtomSegments.index;
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+ const { elements } = unit;
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+
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+ OrderedSet.forEach(indices, idx => {
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+ const eI = elements[idx];
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+ const rI = residueIndex[eI];
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+
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+ const residueKey = cantorPairing(rI, unit.id);
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+ if (!seen.has(residueKey)) {
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+ const score = metric.get(residueIndex[eI]) ?? -1;
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+ if (score !== -1) {
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+ scoreSum += score;
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+ scoreSeen.add(residueKey);
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+ }
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+ seen.add(residueKey);
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+ }
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+ });
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+ }
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+
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+ if (seen.size === 0) return;
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+
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+ const summary: string[] = [];
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+
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+ if (scoreSeen.size) {
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+ const countInfo = `<small>(${scoreSeen.size} ${scoreSeen.size > 1 ? 'Residues avg.' : 'Residue'})</small>`;
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+ const scoreAvg = scoreSum / scoreSeen.size;
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+ summary.push(label(scoreAvg, countInfo));
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+ }
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+
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+ if (summary.length) {
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+ return summary.join('</br>');
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+ }
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+ }
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+}
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+
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+//
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+
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+const confidentPLDDT = StructureSelectionQuery('Confident pLDDT (> 70)', MS.struct.modifier.union([
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+ MS.struct.modifier.wholeResidues([
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+ MS.struct.modifier.union([
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+ MS.struct.generator.atomGroups({
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+ 'chain-test': MS.core.rel.eq([MS.ammp('objectPrimitive'), 'atomistic']),
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+ 'residue-test': MS.core.rel.gr([QualityAssessment.symbols.pLDDT.symbol(), 70]),
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+ })
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+ ])
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+ ])
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+]), {
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+ description: 'Select residues with a pLDDT > 70 (confident).',
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+ category: StructureSelectionCategory.Validation,
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+ ensureCustomProperties: async (ctx, structure) => {
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+ for (const m of structure.models) {
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+ await QualityAssessmentProvider.attach(ctx, m, void 0, true);
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+ }
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+ }
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+});
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+
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+//
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+
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+export const QualityAssessmentPLDDTPreset = StructureRepresentationPresetProvider({
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+ id: 'preset-structure-representation-ma-quality-assessment-plddt',
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+ display: {
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+ name: 'Quality Assessment (pLDDT)', group: 'Annotation',
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+ description: 'Color structure based on pLDDT Confidence.'
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+ },
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+ isApplicable(a) {
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+ return !!a.data.models.some(m => QualityAssessment.isApplicable(m, 'pLDDT'));
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+ },
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+ params: () => StructureRepresentationPresetProvider.CommonParams,
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+ async apply(ref, params, plugin) {
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+ const structureCell = StateObjectRef.resolveAndCheck(plugin.state.data, ref);
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+ const structure = structureCell?.obj?.data;
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+ if (!structureCell || !structure) return {};
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+
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+ const colorTheme = PLDDTConfidenceColorThemeProvider.name as any;
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+ return await PresetStructureRepresentations.auto.apply(ref, { ...params, theme: { globalName: colorTheme, focus: { name: colorTheme } } }, plugin);
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+ }
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+});
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+
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+export const QualityAssessmentQmeanPreset = StructureRepresentationPresetProvider({
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+ id: 'preset-structure-representation-ma-quality-assessment-qmean',
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+ display: {
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+ name: 'Quality Assessment (QMEAN)', group: 'Annotation',
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+ description: 'Color structure based on QMEAN Score.'
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+ },
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+ isApplicable(a) {
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+ return !!a.data.models.some(m => QualityAssessment.isApplicable(m, 'qmean'));
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+ },
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+ params: () => StructureRepresentationPresetProvider.CommonParams,
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+ async apply(ref, params, plugin) {
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+ const structureCell = StateObjectRef.resolveAndCheck(plugin.state.data, ref);
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+ const structure = structureCell?.obj?.data;
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+ if (!structureCell || !structure) return {};
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+
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+ const colorTheme = QmeanScoreColorThemeProvider.name as any;
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+ return await PresetStructureRepresentations.auto.apply(ref, { ...params, theme: { globalName: colorTheme, focus: { name: colorTheme } } }, plugin);
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+ }
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+});
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