molstar
Version:
A comprehensive macromolecular library.
118 lines (117 loc) • 5.96 kB
JavaScript
"use strict";
/**
* Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
Object.defineProperty(exports, "__esModule", { value: true });
exports.createOrientationEllipsoidMesh = exports.OrientationEllipsoidMeshVisual = exports.OrientationEllipsoidMeshParams = void 0;
var tslib_1 = require("tslib");
var param_definition_1 = require("../../../mol-util/param-definition");
var units_visual_1 = require("../../../mol-repr/structure/units-visual");
var structure_1 = require("../../../mol-model/structure");
var mesh_1 = require("../../../mol-geo/geometry/mesh/mesh");
var mesh_builder_1 = require("../../../mol-geo/geometry/mesh/mesh-builder");
var linear_algebra_1 = require("../../../mol-math/linear-algebra");
var ellipsoid_1 = require("../../../mol-geo/geometry/mesh/builder/ellipsoid");
var geometry_1 = require("../../../mol-math/geometry");
var int_1 = require("../../../mol-data/int");
var loci_1 = require("../../../mol-model/loci");
var location_iterator_1 = require("../../../mol-geo/util/location-iterator");
var base_1 = require("../../../mol-geo/geometry/base");
exports.OrientationEllipsoidMeshParams = tslib_1.__assign(tslib_1.__assign({}, units_visual_1.UnitsMeshParams), { sizeFactor: param_definition_1.ParamDefinition.Numeric(1, { min: 0, max: 2, step: 0.1 }), detail: param_definition_1.ParamDefinition.Numeric(0, { min: 0, max: 3, step: 1 }, base_1.BaseGeometry.CustomQualityParamInfo) });
function OrientationEllipsoidMeshVisual(materialId) {
return (0, units_visual_1.UnitsMeshVisual)({
defaultProps: param_definition_1.ParamDefinition.getDefaultValues(exports.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);
}
exports.OrientationEllipsoidMeshVisual = OrientationEllipsoidMeshVisual;
function isUnitApplicable(unit) {
if (structure_1.Unit.Traits.is(unit.traits, 1 /* Unit.Trait.MultiChain */))
return false;
if (structure_1.Unit.Traits.is(unit.traits, 2 /* Unit.Trait.Partitioned */))
return false;
if (structure_1.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;
}
function createOrientationEllipsoidMesh(ctx, unit, structure, theme, props, mesh) {
if (!isUnitApplicable(unit))
return mesh_1.Mesh.createEmpty(mesh);
var detail = props.detail, sizeFactor = props.sizeFactor;
var vertexCount = 256;
var builderState = mesh_builder_1.MeshBuilder.createState(vertexCount, vertexCount / 2, mesh);
var axes = unit.principalAxes.boxAxes;
var origin = axes.origin, dirA = axes.dirA, dirB = axes.dirB;
var size = geometry_1.Axes3D.size((0, linear_algebra_1.Vec3)(), axes);
linear_algebra_1.Vec3.scale(size, size, sizeFactor / 2);
var radiusScale = linear_algebra_1.Vec3.create(size[2], size[1], size[0]);
builderState.currentGroup = 0;
(0, ellipsoid_1.addEllipsoid)(builderState, origin, dirA, dirB, radiusScale, detail + 1);
var m = mesh_builder_1.MeshBuilder.getMesh(builderState);
var sphere = geometry_1.Sphere3D.expand((0, geometry_1.Sphere3D)(), unit.boundary.sphere, 1 * props.sizeFactor);
m.setBoundingSphere(sphere);
return m;
}
exports.createOrientationEllipsoidMesh = createOrientationEllipsoidMesh;
//
function UnitIterator(structureGroup) {
var group = structureGroup.group, structure = structureGroup.structure;
var groupCount = 1;
var instanceCount = group.units.length;
var location = structure_1.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 (0, location_iterator_1.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 = int_1.OrderedSet.ofBounds(0, unit.elements.length);
return structure_1.StructureElement.Loci(structure, [{ unit: unit, indices: indices }]);
}
return loci_1.EmptyLoci;
}
function eachUnit(loci, structureGroup, apply) {
var changed = false;
if (!structure_1.StructureElement.Loci.is(loci))
return false;
var structure = structureGroup.structure, group = structureGroup.group;
if (!structure_1.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 (int_1.OrderedSet.size(e.indices) === elementCount) {
if (apply(int_1.Interval.ofSingleton(unitIdx)))
changed = true;
}
}
}
return changed;
}