TmMolStar/src/mol-plugin/util/structure-measurement.ts

/**
 * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
 *
 * @author David Sehnal <david.sehnal@gmail.com>
 */

import { StructureElement } from '../../mol-model/structure';
import { PluginContext } from '../context';
import { StateSelection, StateTransform } from '../../mol-state';
import { StateTransforms } from '../state/transforms';
import { PluginCommands } from '../command';
import { arraySetAdd } from '../../mol-util/array';

export { StructureMeasurementManager }

const MeasurementGroupTag = 'measurement-group';

class StructureMeasurementManager {
    private getGroup() {
        const state = this.context.state.dataState;
        const groupRef = StateSelection.findTagInSubtree(state.tree, StateTransform.RootRef, MeasurementGroupTag);
        const builder = this.context.state.dataState.build();

        if (groupRef) return builder.to(groupRef);
        return builder.toRoot().group(StateTransforms.Misc.CreateGroup, { label: `Measurements` }, { tags: MeasurementGroupTag });
    }

    async addDistance(a: StructureElement.Loci, b: StructureElement.Loci) {
        const cellA = this.context.helpers.substructureParent.get(a.structure);
        const cellB = this.context.helpers.substructureParent.get(b.structure);

        if (!cellA || !cellB) return;

        const dependsOn = [cellA.transform.ref];
        arraySetAdd(dependsOn, cellB.transform.ref);

        const update = this.getGroup();
        update
            .apply(StateTransforms.Model.MultiStructureSelectionFromExpression, {
                selections: [
                    { key: 'a', groupId: 'a', ref: cellA.transform.ref, expression: StructureElement.Loci.toExpression(a) },
                    { key: 'b', groupId: 'b', ref: cellB.transform.ref, expression: StructureElement.Loci.toExpression(b) }
                ],
                isTransitive: true,
                label: 'Distance'
            }, { dependsOn })
            .apply(StateTransforms.Representation.StructureSelectionsDistance3D)

        const state = this.context.state.dataState;
        await PluginCommands.State.Update.dispatch(this.context, { state, tree: update, options: { doNotLogTiming: true } });
    }

    async addAngle(a: StructureElement.Loci, b: StructureElement.Loci, c: StructureElement.Loci) {
        const cellA = this.context.helpers.substructureParent.get(a.structure);
        const cellB = this.context.helpers.substructureParent.get(b.structure);
        const cellC = this.context.helpers.substructureParent.get(c.structure);

        if (!cellA || !cellB || !cellC) return;

        const dependsOn = [cellA.transform.ref];
        arraySetAdd(dependsOn, cellB.transform.ref);
        arraySetAdd(dependsOn, cellC.transform.ref);

        const update = this.getGroup();
        update
            .apply(StateTransforms.Model.MultiStructureSelectionFromExpression, {
                selections: [
                    { key: 'a', ref: cellA.transform.ref, expression: StructureElement.Loci.toExpression(a) },
                    { key: 'b', ref: cellB.transform.ref, expression: StructureElement.Loci.toExpression(b) },
                    { key: 'c', ref: cellC.transform.ref, expression: StructureElement.Loci.toExpression(c) }
                ],
                isTransitive: true,
                label: 'Angle'
            }, { dependsOn })
            .apply(StateTransforms.Representation.StructureSelectionsAngle3D)

        const state = this.context.state.dataState;
        await PluginCommands.State.Update.dispatch(this.context, { state, tree: update, options: { doNotLogTiming: true } });
    }

    async addDihedral(a: StructureElement.Loci, b: StructureElement.Loci, c: StructureElement.Loci, d: StructureElement.Loci) {
        const cellA = this.context.helpers.substructureParent.get(a.structure);
        const cellB = this.context.helpers.substructureParent.get(b.structure);
        const cellC = this.context.helpers.substructureParent.get(c.structure);
        const cellD = this.context.helpers.substructureParent.get(d.structure);

        if (!cellA || !cellB || !cellC || !cellD) return;

        const dependsOn = [cellA.transform.ref];
        arraySetAdd(dependsOn, cellB.transform.ref);
        arraySetAdd(dependsOn, cellC.transform.ref);
        arraySetAdd(dependsOn, cellD.transform.ref);

        const update = this.getGroup();
        update
            .apply(StateTransforms.Model.MultiStructureSelectionFromExpression, {
                selections: [
                    { key: 'a', ref: cellA.transform.ref, expression: StructureElement.Loci.toExpression(a) },
                    { key: 'b', ref: cellB.transform.ref, expression: StructureElement.Loci.toExpression(b) },
                    { key: 'c', ref: cellC.transform.ref, expression: StructureElement.Loci.toExpression(c) },
                    { key: 'd', ref: cellD.transform.ref, expression: StructureElement.Loci.toExpression(d) }
                ],
                isTransitive: true,
                label: 'Dihedral'
            }, { dependsOn })
            .apply(StateTransforms.Representation.StructureSelectionsDihedral3D)

        const state = this.context.state.dataState;
        await PluginCommands.State.Update.dispatch(this.context, { state, tree: update, options: { doNotLogTiming: true } });
    }

    async addLabel(a: StructureElement.Loci) {
        const cellA = this.context.helpers.substructureParent.get(a.structure);

        if (!cellA) return;

        const dependsOn = [cellA.transform.ref];

        const update = this.getGroup();
        update
            .apply(StateTransforms.Model.MultiStructureSelectionFromExpression, {
                selections: [
                    { key: 'a', ref: cellA.transform.ref, expression: StructureElement.Loci.toExpression(a) },
                ],
                isTransitive: true,
                label: 'Label'
            }, { dependsOn })
            .apply(StateTransforms.Representation.StructureSelectionsLabel3D)

        const state = this.context.state.dataState;
        await PluginCommands.State.Update.dispatch(this.context, { state, tree: update, options: { doNotLogTiming: true } });
    }

    async addOrientation(a: StructureElement.Loci) {
        const cellA = this.context.helpers.substructureParent.get(a.structure);

        if (!cellA) return;

        const dependsOn = [cellA.transform.ref];

        const update = this.getGroup();
        update
            .apply(StateTransforms.Model.MultiStructureSelectionFromExpression, {
                selections: [
                    { key: 'a', ref: cellA.transform.ref, expression: StructureElement.Loci.toExpression(a) },
                ],
                isTransitive: true,
                label: 'Orientation'
            }, { dependsOn })
            .apply(StateTransforms.Representation.StructureSelectionsOrientation3D)

        const state = this.context.state.dataState;
        await PluginCommands.State.Update.dispatch(this.context, { state, tree: update, options: { doNotLogTiming: true } });
    }

    constructor(private context: PluginContext) {

    }
}