molstar
Version:
A comprehensive macromolecular library.
113 lines (112 loc) • 5.25 kB
JavaScript
/**
* Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { __assign } from "tslib";
import { ParamDefinition as PD } from '../../../mol-util/param-definition';
import { UnitsMeshParams, UnitsMeshVisual } from '../../../mol-repr/structure/units-visual';
import { Unit, Structure, StructureElement } from '../../../mol-model/structure';
import { Mesh } from '../../../mol-geo/geometry/mesh/mesh';
import { MeshBuilder } from '../../../mol-geo/geometry/mesh/mesh-builder';
import { Vec3 } from '../../../mol-math/linear-algebra';
import { addEllipsoid } from '../../../mol-geo/geometry/mesh/builder/ellipsoid';
import { Axes3D, Sphere3D } from '../../../mol-math/geometry';
import { OrderedSet, Interval } from '../../../mol-data/int';
import { EmptyLoci } from '../../../mol-model/loci';
import { LocationIterator } from '../../../mol-geo/util/location-iterator';
import { BaseGeometry } from '../../../mol-geo/geometry/base';
export var OrientationEllipsoidMeshParams = __assign(__assign({}, UnitsMeshParams), { sizeFactor: PD.Numeric(1, { min: 0, max: 2, step: 0.1 }), detail: PD.Numeric(0, { min: 0, max: 3, step: 1 }, BaseGeometry.CustomQualityParamInfo) });
export function OrientationEllipsoidMeshVisual(materialId) {
return UnitsMeshVisual({
defaultProps: PD.getDefaultValues(OrientationEllipsoidMeshParams),
createGeometry: createOrientationEllipsoidMesh,
createLocationIterator: UnitIterator,
getLoci: getUnitLoci,
eachLocation: eachUnit,
setUpdateState: function (state, newProps, currentProps) {
state.createGeometry = (newProps.sizeFactor !== currentProps.sizeFactor ||
newProps.detail !== currentProps.detail);
}
}, materialId);
}
function isUnitApplicable(unit) {
if (Unit.Traits.is(unit.traits, 1 /* Unit.Trait.MultiChain */))
return false;
if (Unit.Traits.is(unit.traits, 2 /* Unit.Trait.Partitioned */))
return false;
if (Unit.isCoarse(unit))
return true;
if (unit.elements.length === 0)
return false;
unit.model.atomicHierarchy.derived.residue.moleculeType;
var rI = unit.residueIndex[unit.elements[0]];
var mt = unit.model.atomicHierarchy.derived.residue.moleculeType[rI];
if (mt === 3 /* MoleculeType.Ion */)
return false;
if (mt === 2 /* MoleculeType.Water */)
return false;
return true;
}
export function createOrientationEllipsoidMesh(ctx, unit, structure, theme, props, mesh) {
if (!isUnitApplicable(unit))
return Mesh.createEmpty(mesh);
var detail = props.detail, sizeFactor = props.sizeFactor;
var vertexCount = 256;
var builderState = MeshBuilder.createState(vertexCount, vertexCount / 2, mesh);
var axes = unit.principalAxes.boxAxes;
var origin = axes.origin, dirA = axes.dirA, dirB = axes.dirB;
var size = Axes3D.size(Vec3(), axes);
Vec3.scale(size, size, sizeFactor / 2);
var radiusScale = Vec3.create(size[2], size[1], size[0]);
builderState.currentGroup = 0;
addEllipsoid(builderState, origin, dirA, dirB, radiusScale, detail + 1);
var m = MeshBuilder.getMesh(builderState);
var sphere = Sphere3D.expand(Sphere3D(), unit.boundary.sphere, 1 * props.sizeFactor);
m.setBoundingSphere(sphere);
return m;
}
//
function UnitIterator(structureGroup) {
var group = structureGroup.group, structure = structureGroup.structure;
var groupCount = 1;
var instanceCount = group.units.length;
var location = StructureElement.Location.create(structure);
var getLocation = function (groupIndex, instanceIndex) {
var unit = group.units[instanceIndex];
location.unit = unit;
location.element = unit.elements[groupIndex];
return location;
};
return LocationIterator(groupCount, instanceCount, 1, getLocation);
}
function getUnitLoci(pickingId, structureGroup, id) {
var objectId = pickingId.objectId, instanceId = pickingId.instanceId;
if (id === objectId) {
var structure = structureGroup.structure, group = structureGroup.group;
var unit = group.units[instanceId];
var indices = OrderedSet.ofBounds(0, unit.elements.length);
return StructureElement.Loci(structure, [{ unit: unit, indices: indices }]);
}
return EmptyLoci;
}
function eachUnit(loci, structureGroup, apply) {
var changed = false;
if (!StructureElement.Loci.is(loci))
return false;
var structure = structureGroup.structure, group = structureGroup.group;
if (!Structure.areEquivalent(loci.structure, structure))
return false;
var elementCount = group.elements.length;
for (var _i = 0, _a = loci.elements; _i < _a.length; _i++) {
var e = _a[_i];
var unitIdx = group.unitIndexMap.get(e.unit.id);
if (unitIdx !== undefined) {
if (OrderedSet.size(e.indices) === elementCount) {
if (apply(Interval.ofSingleton(unitIdx)))
changed = true;
}
}
}
return changed;
}