diff --git a/CHANGELOG.md b/CHANGELOG.md
index 89f3efb66dd08c543258bff564743694ae0411bd..0243da86ce80494bd4c6294d680b9bc7c527df4f 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -8,6 +8,7 @@ Note that since we don't clearly distinguish between a public and private interf
- Add Charmm saccharide names
- Treat missing occupancy column as occupany of 1
+- Add additional measurement controls: orientation (box, axes, ellipsoid) & plane (best fit)
## [v2.3.0] - 2021-09-06
diff --git a/src/mol-plugin-state/manager/structure/measurement.ts b/src/mol-plugin-state/manager/structure/measurement.ts
index 4907eb3e7edf84d536604126b5811b722e8265ec..bbd3f14226a471b5c3bfb4c1c8cc8bd8ddffce0a 100644
--- a/src/mol-plugin-state/manager/structure/measurement.ts
+++ b/src/mol-plugin-state/manager/structure/measurement.ts
@@ -1,7 +1,8 @@
/**
- * Copyright (c) 2019-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { StructureElement } from '../../../mol-model/structure';
@@ -15,6 +16,7 @@ import { StatefulPluginComponent } from '../../component';
import { ParamDefinition as PD } from '../../../mol-util/param-definition';
import { MeasurementRepresentationCommonTextParams, LociLabelTextParams } from '../../../mol-repr/shape/loci/common';
import { LineParams } from '../../../mol-repr/structure/representation/line';
+import { Expression } from '../../../mol-script/language/expression';
export { StructureMeasurementManager };
@@ -35,6 +37,7 @@ export interface StructureMeasurementManagerState {
angles: StructureMeasurementCell[],
dihedrals: StructureMeasurementCell[],
orientations: StructureMeasurementCell[],
+ planes: StructureMeasurementCell[],
options: StructureMeasurementOptions
}
@@ -222,19 +225,25 @@ class StructureMeasurementManager extends StatefulPluginComponent<StructureMeasu
await PluginCommands.State.Update(this.plugin, { state, tree: update, options: { doNotLogTiming: true } });
}
- async addOrientation(a: StructureElement.Loci) {
- const cellA = this.plugin.helpers.substructureParent.get(a.structure);
+ async addOrientation(locis: StructureElement.Loci[]) {
+ const selections: { key: string, ref: string, groupId?: string, expression: Expression }[] = [];
+ const dependsOn: string[] = [];
- if (!cellA) return;
+ for (let i = 0, il = locis.length; i < il; ++i) {
+ const l = locis[i];
+ const cell = this.plugin.helpers.substructureParent.get(l.structure);
+ if (!cell) continue;
- const dependsOn = [cellA.transform.ref];
+ arraySetAdd(dependsOn, cell.transform.ref);
+ selections.push({ key: `l${i}`, ref: cell.transform.ref, expression: StructureElement.Loci.toExpression(l) });
+ }
+
+ if (selections.length === 0) return;
const update = this.getGroup();
update
.apply(StateTransforms.Model.MultiStructureSelectionFromExpression, {
- selections: [
- { key: 'a', ref: cellA.transform.ref, expression: StructureElement.Loci.toExpression(a) },
- ],
+ selections,
isTransitive: true,
label: 'Orientation'
}, { dependsOn })
@@ -244,6 +253,34 @@ class StructureMeasurementManager extends StatefulPluginComponent<StructureMeasu
await PluginCommands.State.Update(this.plugin, { state, tree: update, options: { doNotLogTiming: true } });
}
+ async addPlane(locis: StructureElement.Loci[]) {
+ const selections: { key: string, ref: string, groupId?: string, expression: Expression }[] = [];
+ const dependsOn: string[] = [];
+
+ for (let i = 0, il = locis.length; i < il; ++i) {
+ const l = locis[i];
+ const cell = this.plugin.helpers.substructureParent.get(l.structure);
+ if (!cell) continue;
+
+ arraySetAdd(dependsOn, cell.transform.ref);
+ selections.push({ key: `l${i}`, ref: cell.transform.ref, expression: StructureElement.Loci.toExpression(l) });
+ }
+
+ if (selections.length === 0) return;
+
+ const update = this.getGroup();
+ update
+ .apply(StateTransforms.Model.MultiStructureSelectionFromExpression, {
+ selections,
+ isTransitive: true,
+ label: 'Plane'
+ }, { dependsOn })
+ .apply(StateTransforms.Representation.StructureSelectionsPlane3D);
+
+ const state = this.plugin.state.data;
+ await PluginCommands.State.Update(this.plugin, { state, tree: update, options: { doNotLogTiming: true } });
+ }
+
private _empty: any[] = [];
private getTransforms<T extends StateTransformer<A, B, any>, A extends PluginStateObject.Molecule.Structure.Selections, B extends StateObject>(transformer: T) {
const state = this.plugin.state.data;
@@ -259,13 +296,14 @@ class StructureMeasurementManager extends StatefulPluginComponent<StructureMeasu
distances: this.getTransforms(StateTransforms.Representation.StructureSelectionsDistance3D),
angles: this.getTransforms(StateTransforms.Representation.StructureSelectionsAngle3D),
dihedrals: this.getTransforms(StateTransforms.Representation.StructureSelectionsDihedral3D),
- orientations: this.getTransforms(StateTransforms.Representation.StructureSelectionsOrientation3D)
+ orientations: this.getTransforms(StateTransforms.Representation.StructureSelectionsOrientation3D),
+ planes: this.getTransforms(StateTransforms.Representation.StructureSelectionsPlane3D),
});
if (updated) this.stateUpdated();
}
constructor(private plugin: PluginContext) {
- super({ labels: [], distances: [], angles: [], dihedrals: [], orientations: [], options: DefaultStructureMeasurementOptions });
+ super({ labels: [], distances: [], angles: [], dihedrals: [], orientations: [], planes: [], options: DefaultStructureMeasurementOptions });
plugin.state.data.events.changed.subscribe(e => {
if (e.inTransaction || plugin.behaviors.state.isAnimating.value) return;
diff --git a/src/mol-plugin-state/transforms/helpers.ts b/src/mol-plugin-state/transforms/helpers.ts
index 55ca620ae5581c1021a46947a0f2b66a63d44f60..9bdd857bd67f5149b7b4f7cb029a676fbc5437d6 100644
--- a/src/mol-plugin-state/transforms/helpers.ts
+++ b/src/mol-plugin-state/transforms/helpers.ts
@@ -1,5 +1,5 @@
/**
- * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -10,6 +10,7 @@ import { LabelData } from '../../mol-repr/shape/loci/label';
import { OrientationData } from '../../mol-repr/shape/loci/orientation';
import { AngleData } from '../../mol-repr/shape/loci/angle';
import { DihedralData } from '../../mol-repr/shape/loci/dihedral';
+import { PlaneData } from '../../mol-repr/shape/loci/plane';
export function getDistanceDataFromStructureSelections(s: ReadonlyArray<PluginStateObject.Molecule.Structure.SelectionEntry>): DistanceData {
const lociA = s[0].loci;
@@ -38,6 +39,9 @@ export function getLabelDataFromStructureSelections(s: ReadonlyArray<PluginState
}
export function getOrientationDataFromStructureSelections(s: ReadonlyArray<PluginStateObject.Molecule.Structure.SelectionEntry>): OrientationData {
- const loci = s[0].loci;
- return { locis: [loci] };
+ return { locis: s.map(v => v.loci) };
+}
+
+export function getPlaneDataFromStructureSelections(s: ReadonlyArray<PluginStateObject.Molecule.Structure.SelectionEntry>): PlaneData {
+ return { locis: s.map(v => v.loci) };
}
\ No newline at end of file
diff --git a/src/mol-plugin-state/transforms/representation.ts b/src/mol-plugin-state/transforms/representation.ts
index 6c1d37b0fd74453bf47878dca70639d0ddc91756..1b257422f4ad930792ac663b4daf07dd5b4d7197 100644
--- a/src/mol-plugin-state/transforms/representation.ts
+++ b/src/mol-plugin-state/transforms/representation.ts
@@ -1,5 +1,5 @@
/**
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
* @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -28,7 +28,7 @@ import { BaseGeometry } from '../../mol-geo/geometry/base';
import { Script } from '../../mol-script/script';
import { UnitcellParams, UnitcellRepresentation, getUnitcellData } from '../../mol-repr/shape/model/unitcell';
import { DistanceParams, DistanceRepresentation } from '../../mol-repr/shape/loci/distance';
-import { getDistanceDataFromStructureSelections, getLabelDataFromStructureSelections, getOrientationDataFromStructureSelections, getAngleDataFromStructureSelections, getDihedralDataFromStructureSelections } from './helpers';
+import { getDistanceDataFromStructureSelections, getLabelDataFromStructureSelections, getOrientationDataFromStructureSelections, getAngleDataFromStructureSelections, getDihedralDataFromStructureSelections, getPlaneDataFromStructureSelections } from './helpers';
import { LabelParams, LabelRepresentation } from '../../mol-repr/shape/loci/label';
import { OrientationRepresentation, OrientationParams } from '../../mol-repr/shape/loci/orientation';
import { AngleParams, AngleRepresentation } from '../../mol-repr/shape/loci/angle';
@@ -40,6 +40,7 @@ import { Mesh } from '../../mol-geo/geometry/mesh/mesh';
import { getBoxMesh } from './shape';
import { Shape } from '../../mol-model/shape';
import { Box3D } from '../../mol-math/geometry';
+import { PlaneParams, PlaneRepresentation } from '../../mol-repr/shape/loci/plane';
export { StructureRepresentation3D };
export { ExplodeStructureRepresentation3D };
@@ -986,4 +987,37 @@ const StructureSelectionsOrientation3D = PluginStateTransform.BuiltIn({
return StateTransformer.UpdateResult.Updated;
});
},
+});
+
+export { StructureSelectionsPlane3D };
+type StructureSelectionsPlane3D = typeof StructureSelectionsPlane3D
+const StructureSelectionsPlane3D = PluginStateTransform.BuiltIn({
+ name: 'structure-selections-plane-3d',
+ display: '3D Plane',
+ from: SO.Molecule.Structure.Selections,
+ to: SO.Shape.Representation3D,
+ params: () => ({
+ ...PlaneParams,
+ })
+})({
+ canAutoUpdate({ oldParams, newParams }) {
+ return true;
+ },
+ apply({ a, params }, plugin: PluginContext) {
+ return Task.create('Structure Plane', async ctx => {
+ const data = getPlaneDataFromStructureSelections(a.data);
+ const repr = PlaneRepresentation({ webgl: plugin.canvas3d?.webgl, ...plugin.representation.structure.themes }, () => PlaneParams);
+ await repr.createOrUpdate(params, data).runInContext(ctx);
+ return new SO.Shape.Representation3D({ repr, sourceData: data }, { label: `Plane` });
+ });
+ },
+ update({ a, b, oldParams, newParams }, plugin: PluginContext) {
+ return Task.create('Structure Plane', async ctx => {
+ const props = { ...b.data.repr.props, ...newParams };
+ const data = getPlaneDataFromStructureSelections(a.data);
+ await b.data.repr.createOrUpdate(props, data).runInContext(ctx);
+ b.data.sourceData = data;
+ return StateTransformer.UpdateResult.Updated;
+ });
+ },
});
\ No newline at end of file
diff --git a/src/mol-plugin-ui/structure/measurements.tsx b/src/mol-plugin-ui/structure/measurements.tsx
index b1cdfb2a33ae1bfa5b289a29e7f79959bd4b36cd..29763a3cfe262d53a12b4a2ecbfbf8b833caf3f1 100644
--- a/src/mol-plugin-ui/structure/measurements.tsx
+++ b/src/mol-plugin-ui/structure/measurements.tsx
@@ -1,5 +1,5 @@
/**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2020-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author David Sehnal <david.sehnal@gmail.com>
@@ -15,7 +15,8 @@ import { AngleData } from '../../mol-repr/shape/loci/angle';
import { DihedralData } from '../../mol-repr/shape/loci/dihedral';
import { DistanceData } from '../../mol-repr/shape/loci/distance';
import { LabelData } from '../../mol-repr/shape/loci/label';
-import { angleLabel, dihedralLabel, distanceLabel, lociLabel } from '../../mol-theme/label';
+import { OrientationData } from '../../mol-repr/shape/loci/orientation';
+import { angleLabel, dihedralLabel, distanceLabel, lociLabel, structureElementLociLabelMany } from '../../mol-theme/label';
import { FiniteArray } from '../../mol-util/type-helpers';
import { CollapsableControls, PurePluginUIComponent } from '../base';
import { ActionMenu } from '../controls/action-menu';
@@ -67,6 +68,8 @@ export class MeasurementList extends PurePluginUIComponent {
{this.renderGroup(measurements.distances, 'Distances')}
{this.renderGroup(measurements.angles, 'Angles')}
{this.renderGroup(measurements.dihedrals, 'Dihedrals')}
+ {this.renderGroup(measurements.orientations, 'Orientations')}
+ {this.renderGroup(measurements.planes, 'Planes')}
</div>;
}
}
@@ -108,13 +111,31 @@ export class MeasurementControls extends PurePluginUIComponent<{}, { isBusy: boo
this.plugin.managers.structure.measurement.addLabel(loci[0].loci);
}
+ addOrientation = () => {
+ const locis: StructureElement.Loci[] = [];
+ this.plugin.managers.structure.selection.entries.forEach(v => {
+ locis.push(v.selection);
+ });
+ this.plugin.managers.structure.measurement.addOrientation(locis);
+ }
+
+ addPlane = () => {
+ const locis: StructureElement.Loci[] = [];
+ this.plugin.managers.structure.selection.entries.forEach(v => {
+ locis.push(v.selection);
+ });
+ this.plugin.managers.structure.measurement.addPlane(locis);
+ }
+
get actions(): ActionMenu.Items {
const history = this.selection.additionsHistory;
const ret: ActionMenu.Item[] = [
- { kind: 'item', label: `Label ${history.length === 0 ? ' (1 selection required)' : ' (1st selection)'}`, value: this.addLabel, disabled: history.length === 0 },
- { kind: 'item', label: `Distance ${history.length < 2 ? ' (2 selections required)' : ' (top 2 selections)'}`, value: this.measureDistance, disabled: history.length < 2 },
- { kind: 'item', label: `Angle ${history.length < 3 ? ' (3 selections required)' : ' (top 3 selections)'}`, value: this.measureAngle, disabled: history.length < 3 },
- { kind: 'item', label: `Dihedral ${history.length < 4 ? ' (4 selections required)' : ' (top 4 selections)'}`, value: this.measureDihedral, disabled: history.length < 4 },
+ { kind: 'item', label: `Label ${history.length === 0 ? ' (1 selection item required)' : ' (1st selection item)'}`, value: this.addLabel, disabled: history.length === 0 },
+ { kind: 'item', label: `Distance ${history.length < 2 ? ' (2 selection items required)' : ' (top 2 selection items)'}`, value: this.measureDistance, disabled: history.length < 2 },
+ { kind: 'item', label: `Angle ${history.length < 3 ? ' (3 selection items required)' : ' (top 3 items)'}`, value: this.measureAngle, disabled: history.length < 3 },
+ { kind: 'item', label: `Dihedral ${history.length < 4 ? ' (4 selection items required)' : ' (top 4 selection items)'}`, value: this.measureDihedral, disabled: history.length < 4 },
+ { kind: 'item', label: `Orientation ${history.length === 0 ? ' (selection required)' : ' (current selection)'}`, value: this.addOrientation, disabled: history.length === 0 },
+ { kind: 'item', label: `Plane ${history.length === 0 ? ' (selection required)' : ' (current selection)'}`, value: this.addPlane, disabled: history.length === 0 },
];
return ret;
}
@@ -219,7 +240,7 @@ class MeasurementEntry extends PurePluginUIComponent<{ cell: StructureMeasuremen
}
get selections() {
- return this.props.cell.obj?.data.sourceData as Partial<DistanceData & AngleData & DihedralData & LabelData> | undefined;
+ return this.props.cell.obj?.data.sourceData as Partial<DistanceData & AngleData & DihedralData & LabelData & OrientationData> | undefined;
}
delete = () => {
@@ -266,6 +287,7 @@ class MeasurementEntry extends PurePluginUIComponent<{ cell: StructureMeasuremen
if (selections.pairs) return selections.pairs[0].loci;
if (selections.triples) return selections.triples[0].loci;
if (selections.quads) return selections.quads[0].loci;
+ if (selections.locis) return selections.locis;
return [];
}
@@ -277,6 +299,7 @@ class MeasurementEntry extends PurePluginUIComponent<{ cell: StructureMeasuremen
if (selections.pairs) return distanceLabel(selections.pairs[0], { condensed: true, unitLabel: this.plugin.managers.structure.measurement.state.options.distanceUnitLabel });
if (selections.triples) return angleLabel(selections.triples[0], { condensed: true });
if (selections.quads) return dihedralLabel(selections.quads[0], { condensed: true });
+ if (selections.locis) return structureElementLociLabelMany(selections.locis, { countsOnly: true });
return '<empty>';
}
diff --git a/src/mol-repr/shape/loci/orientation.ts b/src/mol-repr/shape/loci/orientation.ts
index 4a5b120ec8acf1b73722a4c90d56db084290672a..acccf41841b8847f183aac2184f6f18f76a242c7 100644
--- a/src/mol-repr/shape/loci/orientation.ts
+++ b/src/mol-repr/shape/loci/orientation.ts
@@ -1,10 +1,9 @@
/**
- * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
-import { Loci } from '../../../mol-model/loci';
import { RuntimeContext } from '../../../mol-task';
import { ParamDefinition as PD } from '../../../mol-util/param-definition';
import { ColorNames } from '../../../mol-util/color/names';
@@ -13,16 +12,17 @@ import { Representation, RepresentationParamsGetter, RepresentationContext } fro
import { Shape } from '../../../mol-model/shape';
import { Mesh } from '../../../mol-geo/geometry/mesh/mesh';
import { MeshBuilder } from '../../../mol-geo/geometry/mesh/mesh-builder';
-import { lociLabel } from '../../../mol-theme/label';
+import { structureElementLociLabelMany } from '../../../mol-theme/label';
import { addAxes } from '../../../mol-geo/geometry/mesh/builder/axes';
import { addOrientedBox } from '../../../mol-geo/geometry/mesh/builder/box';
import { addEllipsoid } from '../../../mol-geo/geometry/mesh/builder/ellipsoid';
import { Axes3D } from '../../../mol-math/geometry';
import { Vec3 } from '../../../mol-math/linear-algebra';
import { MarkerActions } from '../../../mol-util/marker-action';
+import { StructureElement } from '../../../mol-model/structure';
export interface OrientationData {
- locis: Loci[]
+ locis: StructureElement.Loci[]
}
const SharedParams = {
@@ -57,6 +57,7 @@ const OrientationVisuals = {
export const OrientationParams = {
...AxesParams,
...BoxParams,
+ ...EllipsoidParams,
visuals: PD.MultiSelect(['box'], PD.objectToOptions(OrientationVisuals)),
color: PD.Color(ColorNames.orange),
scale: PD.Numeric(2, { min: 0.1, max: 5, step: 0.1 })
@@ -66,88 +67,74 @@ export type OrientationProps = PD.Values<OrientationParams>
//
-function orientationLabel(loci: Loci) {
- const label = lociLabel(loci, { countsOnly: true });
+function getAxesName(locis: StructureElement.Loci[]) {
+ const label = structureElementLociLabelMany(locis, { countsOnly: true });
return `Principal Axes of ${label}`;
}
-function getOrientationName(data: OrientationData) {
- return data.locis.length === 1 ? orientationLabel(data.locis[0]) : `${data.locis.length} Orientations`;
-}
-
-//
-
function buildAxesMesh(data: OrientationData, props: OrientationProps, mesh?: Mesh): Mesh {
const state = MeshBuilder.createState(256, 128, mesh);
- for (let i = 0, il = data.locis.length; i < il; ++i) {
- const principalAxes = Loci.getPrincipalAxes(data.locis[i]);
- if (principalAxes) {
- state.currentGroup = i;
- addAxes(state, principalAxes.momentsAxes, props.scale, 2, 20);
- }
- }
+ const principalAxes = StructureElement.Loci.getPrincipalAxesMany(data.locis);
+
+ state.currentGroup = 0;
+ addAxes(state, principalAxes.momentsAxes, props.scale, 2, 20);
return MeshBuilder.getMesh(state);
}
function getAxesShape(ctx: RuntimeContext, data: OrientationData, props: OrientationProps, shape?: Shape<Mesh>) {
const mesh = buildAxesMesh(data, props, shape && shape.geometry);
- const name = getOrientationName(data);
- const getLabel = function (groupId: number) {
- return orientationLabel(data.locis[groupId]);
- };
- return Shape.create(name, data, mesh, () => props.color, () => 1, getLabel);
+ const name = getAxesName(data.locis);
+ return Shape.create(name, data, mesh, () => props.color, () => 1, () => name);
}
//
+function getBoxName(locis: StructureElement.Loci[]) {
+ const label = structureElementLociLabelMany(locis, { countsOnly: true });
+ return `Oriented Box of ${label}`;
+}
+
function buildBoxMesh(data: OrientationData, props: OrientationProps, mesh?: Mesh): Mesh {
const state = MeshBuilder.createState(256, 128, mesh);
- for (let i = 0, il = data.locis.length; i < il; ++i) {
- const principalAxes = Loci.getPrincipalAxes(data.locis[i]);
- if (principalAxes) {
- state.currentGroup = i;
- addOrientedBox(state, principalAxes.boxAxes, props.scale, 2, 20);
- }
- }
+ const principalAxes = StructureElement.Loci.getPrincipalAxesMany(data.locis);
+
+ state.currentGroup = 0;
+ addOrientedBox(state, principalAxes.boxAxes, props.scale, 2, 20);
return MeshBuilder.getMesh(state);
}
function getBoxShape(ctx: RuntimeContext, data: OrientationData, props: OrientationProps, shape?: Shape<Mesh>) {
const mesh = buildBoxMesh(data, props, shape && shape.geometry);
- const name = getOrientationName(data);
- const getLabel = function (groupId: number) {
- return orientationLabel(data.locis[groupId]);
- };
- return Shape.create(name, data, mesh, () => props.color, () => 1, getLabel);
+ const name = getBoxName(data.locis);
+ return Shape.create(name, data, mesh, () => props.color, () => 1, () => name);
}
//
+function getEllipsoidName(locis: StructureElement.Loci[]) {
+ const label = structureElementLociLabelMany(locis, { countsOnly: true });
+ return `Oriented Ellipsoid of ${label}`;
+}
+
function buildEllipsoidMesh(data: OrientationData, props: OrientationProps, mesh?: Mesh): Mesh {
const state = MeshBuilder.createState(256, 128, mesh);
- for (let i = 0, il = data.locis.length; i < il; ++i) {
- const principalAxes = Loci.getPrincipalAxes(data.locis[i]);
- if (principalAxes) {
- const axes = principalAxes.boxAxes;
- const { origin, dirA, dirB } = axes;
- const size = Axes3D.size(Vec3(), axes);
- Vec3.scale(size, size, 0.5);
- const radiusScale = Vec3.create(size[2], size[1], size[0]);
-
- state.currentGroup = i;
- addEllipsoid(state, origin, dirA, dirB, radiusScale, 2);
- }
- }
+ const principalAxes = StructureElement.Loci.getPrincipalAxesMany(data.locis);
+
+ const axes = principalAxes.boxAxes;
+ const { origin, dirA, dirB } = axes;
+ const size = Axes3D.size(Vec3(), axes);
+ Vec3.scale(size, size, 0.5);
+ const radiusScale = Vec3.create(size[2], size[1], size[0]);
+
+ state.currentGroup = 0;
+ addEllipsoid(state, origin, dirA, dirB, radiusScale, 2);
return MeshBuilder.getMesh(state);
}
function getEllipsoidShape(ctx: RuntimeContext, data: OrientationData, props: OrientationProps, shape?: Shape<Mesh>) {
const mesh = buildEllipsoidMesh(data, props, shape && shape.geometry);
- const name = getOrientationName(data);
- const getLabel = function (groupId: number) {
- return orientationLabel(data.locis[groupId]);
- };
- return Shape.create(name, data, mesh, () => props.color, () => 1, getLabel);
+ const name = getEllipsoidName(data.locis);
+ return Shape.create(name, data, mesh, () => props.color, () => 1, () => name);
}
//
diff --git a/src/mol-repr/shape/loci/plane.ts b/src/mol-repr/shape/loci/plane.ts
new file mode 100644
index 0000000000000000000000000000000000000000..e33213648e336d3d452d20d0fc7bd7fd9638493f
--- /dev/null
+++ b/src/mol-repr/shape/loci/plane.ts
@@ -0,0 +1,86 @@
+/**
+ * Copyright (c) 2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { RuntimeContext } from '../../../mol-task';
+import { ParamDefinition as PD } from '../../../mol-util/param-definition';
+import { ColorNames } from '../../../mol-util/color/names';
+import { ShapeRepresentation } from '../representation';
+import { Representation, RepresentationParamsGetter, RepresentationContext } from '../../representation';
+import { Shape } from '../../../mol-model/shape';
+import { Mesh } from '../../../mol-geo/geometry/mesh/mesh';
+import { MeshBuilder } from '../../../mol-geo/geometry/mesh/mesh-builder';
+import { structureElementLociLabelMany } from '../../../mol-theme/label';
+import { Mat4, Vec3 } from '../../../mol-math/linear-algebra';
+import { MarkerActions } from '../../../mol-util/marker-action';
+import { Plane } from '../../../mol-geo/primitive/plane';
+import { StructureElement } from '../../../mol-model/structure';
+import { Axes3D } from '../../../mol-math/geometry';
+
+export interface PlaneData {
+ locis: StructureElement.Loci[]
+}
+
+const _PlaneParams = {
+ ...Mesh.Params,
+ color: PD.Color(ColorNames.orange),
+ scale: PD.Numeric(1, { min: 0.1, max: 10, step: 0.1 })
+};
+type _PlaneParams = typeof _PlaneParams
+
+const PlaneVisuals = {
+ 'plane': (ctx: RepresentationContext, getParams: RepresentationParamsGetter<PlaneData, _PlaneParams>) => ShapeRepresentation(getPlaneShape, Mesh.Utils),
+};
+
+export const PlaneParams = {
+ ..._PlaneParams,
+ visuals: PD.MultiSelect(['plane'], PD.objectToOptions(PlaneVisuals)),
+ color: PD.Color(ColorNames.orange),
+ scale: PD.Numeric(1, { min: 0.1, max: 5, step: 0.1 })
+};
+export type PlaneParams = typeof PlaneParams
+export type PlaneProps = PD.Values<PlaneParams>
+
+//
+
+function getPlaneName(locis: StructureElement.Loci[]) {
+ const label = structureElementLociLabelMany(locis, { countsOnly: true });
+ return `Best Fit Plane of ${label}`;
+}
+
+const tmpMat = Mat4();
+const tmpV = Vec3();
+function buildPlaneMesh(data: PlaneData, props: PlaneProps, mesh?: Mesh): Mesh {
+ const state = MeshBuilder.createState(256, 128, mesh);
+ const principalAxes = StructureElement.Loci.getPrincipalAxesMany(data.locis);
+ const axes = principalAxes.boxAxes;
+ const plane = Plane();
+
+ Vec3.add(tmpV, axes.origin, axes.dirC);
+ Mat4.targetTo(tmpMat, tmpV, axes.origin, axes.dirB);
+ Mat4.scale(tmpMat, tmpMat, Axes3D.size(tmpV, axes));
+ Mat4.scaleUniformly(tmpMat, tmpMat, props.scale);
+ Mat4.setTranslation(tmpMat, axes.origin);
+
+ state.currentGroup = 0;
+ MeshBuilder.addPrimitive(state, tmpMat, plane);
+ MeshBuilder.addPrimitiveFlipped(state, tmpMat, plane);
+ return MeshBuilder.getMesh(state);
+}
+
+function getPlaneShape(ctx: RuntimeContext, data: PlaneData, props: PlaneProps, shape?: Shape<Mesh>) {
+ const mesh = buildPlaneMesh(data, props, shape && shape.geometry);
+ const name = getPlaneName(data.locis);
+ return Shape.create(name, data, mesh, () => props.color, () => 1, () => name);
+}
+
+//
+
+export type PlaneRepresentation = Representation<PlaneData, PlaneParams>
+export function PlaneRepresentation(ctx: RepresentationContext, getParams: RepresentationParamsGetter<PlaneData, PlaneParams>): PlaneRepresentation {
+ const repr = Representation.createMulti('Plane', ctx, getParams, Representation.StateBuilder, PlaneVisuals as unknown as Representation.Def<PlaneData, PlaneParams>);
+ repr.setState({ markerActions: MarkerActions.Highlighting });
+ return repr;
+}
\ No newline at end of file