molstar
Version:
A comprehensive macromolecular library.
94 lines (93 loc) • 4.68 kB
JavaScript
/**
* Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { PluginBehavior } from '../../../behavior';
import { ParamDefinition as PD } from '../../../../../mol-util/param-definition';
import { ValenceModelProvider } from '../../../../../mol-model-props/computed/valence-model';
import { PluginStateObject } from '../../../../../mol-plugin-state/objects';
import { StateSelection } from '../../../../../mol-state';
import { StructureElement } from '../../../../../mol-model/structure';
import { OrderedSet } from '../../../../../mol-data/int';
import { geometryLabel } from '../../../../../mol-model-props/computed/chemistry/geometry';
import { arraySetAdd } from '../../../../../mol-util/array';
export const ValenceModel = PluginBehavior.create({
name: 'computed-valence-model-prop',
category: 'custom-props',
display: { name: 'Valence Model' },
ctor: class extends PluginBehavior.Handler {
constructor() {
super(...arguments);
this.provider = ValenceModelProvider;
this.labelProvider = {
label: (loci) => {
if (!this.params.showTooltip)
return void 0;
switch (loci.kind) {
case 'element-loci':
if (loci.elements.length === 0)
return void 0;
const labels = [];
const structures = this.getStructures(loci.structure);
for (const s of structures) {
const valenceModel = this.provider.get(s).value;
if (!valenceModel)
continue;
const l = StructureElement.Loci.remap(loci, s);
if (l.elements.length !== 1)
continue;
const e = l.elements[0];
if (OrderedSet.size(e.indices) !== 1)
continue;
const vm = valenceModel.get(e.unit.id);
if (!vm)
continue;
const idx = OrderedSet.start(e.indices);
const charge = vm.charge[idx];
const idealGeometry = vm.idealGeometry[idx];
const implicitH = vm.implicitH[idx];
const totalH = vm.totalH[idx];
labels.push(`Valence Model: <small>Charge</small> ${charge} | <small>Ideal Geometry</small> ${geometryLabel(idealGeometry)} | <small>Implicit H</small> ${implicitH} | <small>Total H</small> ${totalH}`);
}
return labels.length ? labels.join('<br/>') : undefined;
default: return void 0;
}
}
};
}
getStructures(structure) {
const structures = [];
const root = this.ctx.helpers.substructureParent.get(structure);
if (root) {
const state = this.ctx.state.data;
const selections = state.select(StateSelection.Generators.ofType(PluginStateObject.Molecule.Structure, root.transform.ref));
for (const s of selections) {
if (s.obj)
arraySetAdd(structures, s.obj.data);
}
}
return structures;
}
update(p) {
const updated = (this.params.autoAttach !== p.autoAttach ||
this.params.showTooltip !== p.showTooltip);
this.params.autoAttach = p.autoAttach;
this.params.showTooltip = p.showTooltip;
this.ctx.customStructureProperties.setDefaultAutoAttach(this.provider.descriptor.name, this.params.autoAttach);
return updated;
}
register() {
this.ctx.customStructureProperties.register(this.provider, this.params.autoAttach);
this.ctx.managers.lociLabels.addProvider(this.labelProvider);
}
unregister() {
this.ctx.customStructureProperties.unregister(this.provider.descriptor.name);
this.ctx.managers.lociLabels.removeProvider(this.labelProvider);
}
},
params: () => ({
autoAttach: PD.Boolean(false),
showTooltip: PD.Boolean(true)
})
});