/** * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose * @author David Sehnal */ import { ParamDefinition as PD } from '../../mol-util/param-definition'; import { StructureRepresentation, StructureRepresentationStateBuilder, StructureRepresentationState } from './representation'; import { Visual } from '../visual'; import { Representation, RepresentationContext, RepresentationParamsGetter } from '../representation'; import { Structure, Unit, StructureElement, Bond } from '../../mol-model/structure'; import { Subject } from 'rxjs'; import { getNextMaterialId, GraphicsRenderObject } from '../../mol-gl/render-object'; import { Theme } from '../../mol-theme/theme'; import { Task } from '../../mol-task'; import { PickingId } from '../../mol-geo/geometry/picking'; import { Loci, EmptyLoci, isEmptyLoci, isEveryLoci, isDataLoci, EveryLoci } from '../../mol-model/loci'; import { MarkerAction, MarkerActions, applyMarkerAction } from '../../mol-util/marker-action'; import { Overpaint } from '../../mol-theme/overpaint'; import { Transparency } from '../../mol-theme/transparency'; import { Mat4, EPSILON } from '../../mol-math/linear-algebra'; import { Interval } from '../../mol-data/int'; import { StructureParams } from './params'; import { Clipping } from '../../mol-theme/clipping'; import { WebGLContext } from '../../mol-gl/webgl/context'; import { StructureGroup } from './visual/util/common'; import { Substance } from '../../mol-theme/substance'; export interface UnitsVisual

extends Visual { } export function UnitsRepresentation

(label: string, ctx: RepresentationContext, getParams: RepresentationParamsGetter, visualCtor: (materialId: number, structure: Structure, props: PD.Values

, webgl?: WebGLContext) => UnitsVisual

): StructureRepresentation

{ let version = 0; const { webgl } = ctx; const updated = new Subject(); const materialId = getNextMaterialId(); const renderObjects: GraphicsRenderObject[] = []; const geometryState = new Representation.GeometryState(); const _state = StructureRepresentationStateBuilder.create(); let visuals = new Map }>(); let _structure: Structure; let _groups: ReadonlyArray; let _params: P; let _props: PD.Values

; let _theme = Theme.createEmpty(); function createOrUpdate(props: Partial> = {}, structure?: Structure) { if (structure && structure !== _structure) { _params = getParams(ctx, structure); if (!_props) _props = PD.getDefaultValues(_params); } _props = Object.assign({}, _props, props); return Task.create('Creating or updating UnitsRepresentation', async runtime => { if (!_structure && !structure) { throw new Error('missing structure'); } else if (structure && !_structure) { // console.log(label, 'initial structure'); // First call with a structure, create visuals for each group. _groups = structure.unitSymmetryGroups; for (let i = 0; i < _groups.length; i++) { const group = _groups[i]; const visual = visualCtor(materialId, structure, _props, webgl); const promise = visual.createOrUpdate({ webgl, runtime }, _theme, _props, { group, structure }); if (promise) await promise; setVisualState(visual, group, _state); // current state for new visual visuals.set(group.hashCode, { visual, group }); if (runtime.shouldUpdate) await runtime.update({ message: 'Creating or updating UnitsVisual', current: i, max: _groups.length }); } } else if (structure && (!Structure.areUnitIdsAndIndicesEqual(structure, _structure) || structure.child !== _structure.child)) { // console.log(label, 'structures not equivalent'); // Tries to re-use existing visuals for the groups of the new structure. // Creates additional visuals if needed, destroys left-over visuals. _groups = structure.unitSymmetryGroups; // const newGroups: Unit.SymmetryGroup[] = [] const oldVisuals = visuals; visuals = new Map(); for (let i = 0; i < _groups.length; i++) { const group = _groups[i]; const visualGroup = oldVisuals.get(group.hashCode); if (visualGroup) { // console.log(label, 'found visualGroup to reuse'); // console.log('old', visualGroup.group) // console.log('new', group) let { visual } = visualGroup; if (visual.mustRecreate?.({ group, structure }, _props, webgl)) { visual.destroy(); visual = visualCtor(materialId, structure, _props, webgl); const promise = visual.createOrUpdate({ webgl, runtime }, _theme, _props, { group, structure }); if (promise) await promise; setVisualState(visual, group, _state); // current state for new visual } else { const promise = visual.createOrUpdate({ webgl, runtime }, _theme, _props, { group, structure }); if (promise) await promise; } visuals.set(group.hashCode, { visual, group }); oldVisuals.delete(group.hashCode); // Remove highlight // TODO: remove selection too?? if (visual.renderObject) { const arr = visual.renderObject.values.tMarker.ref.value.array; applyMarkerAction(arr, Interval.ofBounds(0, arr.length), MarkerAction.RemoveHighlight); } } else { // console.log(label, 'did not find visualGroup to reuse, creating new'); // newGroups.push(group) const visual = visualCtor(materialId, structure, _props, webgl); const promise = visual.createOrUpdate({ webgl, runtime }, _theme, _props, { group, structure }); if (promise) await promise; setVisualState(visual, group, _state); // current state for new visual visuals.set(group.hashCode, { visual, group }); } if (runtime.shouldUpdate) await runtime.update({ message: 'Creating or updating UnitsVisual', current: i, max: _groups.length }); } oldVisuals.forEach(({ visual }) => { // console.log(label, 'removed unused visual'); visual.destroy(); }); } else if (structure && structure !== _structure && Structure.areUnitIdsAndIndicesEqual(structure, _structure)) { // console.log(label, 'structures equivalent but not identical'); // Expects that for structures with the same hashCode, // the unitSymmetryGroups are the same as well. // Re-uses existing visuals for the groups of the new structure. _groups = structure.unitSymmetryGroups; // console.log('new', structure.unitSymmetryGroups) // console.log('old', _structure.unitSymmetryGroups) for (let i = 0; i < _groups.length; i++) { const group = _groups[i]; const visualGroup = visuals.get(group.hashCode); if (visualGroup) { let { visual } = visualGroup; if (visual.mustRecreate?.({ group, structure }, _props, ctx.webgl)) { visual.destroy(); visual = visualCtor(materialId, structure, _props, ctx.webgl); visualGroup.visual = visual; const promise = visual.createOrUpdate({ webgl, runtime }, _theme, _props, { group, structure }); if (promise) await promise; setVisualState(visual, group, _state); // current state for new visual } else { const promise = visual.createOrUpdate({ webgl, runtime }, _theme, _props, { group, structure }); if (promise) await promise; } visualGroup.group = group; } else { throw new Error(`expected to find visual for hashCode ${group.hashCode}`); } if (runtime.shouldUpdate) await runtime.update({ message: 'Creating or updating UnitsVisual', current: i, max: _groups.length }); } } else { // console.log(label, 'no new structure'); // No new structure given, just update all visuals with new props. const visualsList: { group: Unit.SymmetryGroup, visual: UnitsVisual

}[] = []; // TODO avoid allocation visuals.forEach(vg => visualsList.push(vg)); for (let i = 0, il = visualsList.length; i < il; ++i) { let { visual, group } = visualsList[i]; if (visual.mustRecreate?.({ group, structure: _structure }, _props, ctx.webgl)) { visual.destroy(); visual = visualCtor(materialId, _structure, _props, webgl); visualsList[i].visual = visual; const promise = visual.createOrUpdate({ webgl, runtime }, _theme, _props, { group, structure: _structure }); if (promise) await promise; setVisualState(visual, group, _state); // current state for new visual } else { const promise = visual.createOrUpdate({ webgl, runtime }, _theme, _props); if (promise) await promise; } if (runtime.shouldUpdate) await runtime.update({ message: 'Creating or updating UnitsVisual', current: i, max: il }); } } // update list of renderObjects renderObjects.length = 0; visuals.forEach(({ visual }) => { if (visual.renderObject) { renderObjects.push(visual.renderObject); geometryState.add(visual.renderObject.id, visual.geometryVersion); } }); geometryState.snapshot(); // set new structure if (structure) _structure = structure; // increment version updated.next(version++); }); } function getLoci(pickingId?: PickingId) { if (pickingId === undefined) return Structure.Loci(_structure.target); let loci: Loci = EmptyLoci; visuals.forEach(({ visual }) => { const _loci = visual.getLoci(pickingId); if (!isEmptyLoci(_loci)) loci = _loci; }); return loci; } function mark(loci: Loci, action: MarkerAction) { if (!_structure) return false; if (!MarkerActions.is(_state.markerActions, action)) return false; if (Structure.isLoci(loci) || StructureElement.Loci.is(loci) || Bond.isLoci(loci)) { if (!Structure.areRootsEquivalent(loci.structure, _structure)) return false; // Remap `loci` from equivalent structure to the current `_structure` loci = Loci.remap(loci, _structure); if (Structure.isLoci(loci) || (StructureElement.Loci.is(loci) && StructureElement.Loci.isWholeStructure(loci))) { // Change to `EveryLoci` to allow for downstream optimizations loci = EveryLoci; } } else if (!isEveryLoci(loci) && !isDataLoci(loci)) { return false; } if (Loci.isEmpty(loci)) return false; let changed = false; visuals.forEach(({ visual }) => { changed = visual.mark(loci, action) || changed; }); return changed; } function setVisualState(visual: UnitsVisual

, group: Unit.SymmetryGroup, state: Partial) { const { visible, alphaFactor, pickable, overpaint, transparency, substance, clipping, transform, unitTransforms } = state; if (visible !== undefined) visual.setVisibility(visible); if (alphaFactor !== undefined) visual.setAlphaFactor(alphaFactor); if (pickable !== undefined) visual.setPickable(pickable); if (overpaint !== undefined) visual.setOverpaint(overpaint, webgl); if (transparency !== undefined) visual.setTransparency(transparency, webgl); if (substance !== undefined) visual.setSubstance(substance, webgl); if (clipping !== undefined) visual.setClipping(clipping); if (transform !== undefined) visual.setTransform(transform); if (unitTransforms !== undefined) { if (unitTransforms) { // console.log(group.hashCode, unitTransforms.getSymmetryGroupTransforms(group)) visual.setTransform(undefined, unitTransforms.getSymmetryGroupTransforms(group)); } else { visual.setTransform(undefined, null); } } } function setState(state: Partial) { const { visible, alphaFactor, pickable, overpaint, transparency, substance, clipping, transform, unitTransforms, syncManually, markerActions } = state; const newState: Partial = {}; if (visible !== _state.visible) newState.visible = visible; if (alphaFactor !== _state.alphaFactor) newState.alphaFactor = alphaFactor; if (pickable !== _state.pickable) newState.pickable = pickable; if (overpaint !== undefined && _structure) { newState.overpaint = Overpaint.remap(overpaint, _structure); } if (transparency !== undefined && _structure) { newState.transparency = Transparency.remap(transparency, _structure); } if (substance !== undefined && _structure) { newState.substance = Substance.remap(substance, _structure); } if (clipping !== undefined && _structure) { newState.clipping = Clipping.remap(clipping, _structure); } if (transform !== undefined && !Mat4.areEqual(transform, _state.transform, EPSILON)) { newState.transform = transform; } if (unitTransforms !== _state.unitTransforms || unitTransforms?.version !== state.unitTransformsVersion) { newState.unitTransforms = unitTransforms; _state.unitTransformsVersion = unitTransforms ? unitTransforms?.version : -1; } if (syncManually !== _state.syncManually) newState.syncManually = syncManually; if (markerActions !== _state.markerActions) newState.markerActions = markerActions; visuals.forEach(({ visual, group }) => setVisualState(visual, group, newState)); StructureRepresentationStateBuilder.update(_state, newState); } function setTheme(theme: Theme) { _theme = theme; } function destroy() { visuals.forEach(({ visual }) => visual.destroy()); visuals.clear(); } return { label, get groupCount() { let groupCount = 0; visuals.forEach(({ visual }) => { if (visual.renderObject) groupCount += visual.groupCount; }); return groupCount; }, get geometryVersion() { return geometryState.version; }, get props() { return _props; }, get params() { return _params; }, get state() { return _state; }, get theme() { return _theme; }, renderObjects, updated, createOrUpdate, setState, setTheme, getLoci, mark, destroy }; }