/** * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { Model, ResidueIndex, ElementIndex } from './model'; import { MoleculeType, AtomRole, MoleculeTypeAtomRoleId, getMoleculeType } from './model/types'; import { Vec3 } from 'mol-math/linear-algebra'; import { Unit } from './structure'; import Matrix from 'mol-math/linear-algebra/matrix/matrix'; export function getCoarseBegCompId(unit: Unit.Spheres | Unit.Gaussians, element: ElementIndex) { const entityKey = unit.coarseElements.entityKey[element] const seq = unit.model.sequence.byEntityKey[entityKey] const seq_id_begin = unit.coarseElements.seq_id_begin.value(element) return seq.compId.value(seq_id_begin - 1) // 1-indexed } export function getElementMoleculeType(unit: Unit, element: ElementIndex): MoleculeType { switch (unit.kind) { case Unit.Kind.Atomic: return unit.model.atomicHierarchy.derived.residue.moleculeType[unit.residueIndex[element]] case Unit.Kind.Spheres: case Unit.Kind.Gaussians: // TODO add unit.model.coarseHierarchy.derived.residue.moleculeType const compId = getCoarseBegCompId(unit, element) const cc = unit.model.properties.chemicalComponentMap.get(compId) if (cc) return getMoleculeType(cc.type, compId) } return MoleculeType.unknown } export function getAtomicMoleculeType(model: Model, rI: ResidueIndex): MoleculeType { return model.atomicHierarchy.derived.residue.moleculeType[rI] } export function getAtomIdForAtomRole(moleculeType: MoleculeType, atomRole: AtomRole) { const m = MoleculeTypeAtomRoleId[moleculeType] if (m !== undefined) { const a = m[atomRole] if (a !== undefined) return a } return '' } export function residueLabel(model: Model, rI: number) { const { residues, chains, residueAtomSegments, chainAtomSegments } = model.atomicHierarchy const { label_comp_id, label_seq_id } = residues const { label_asym_id } = chains const cI = chainAtomSegments.index[residueAtomSegments.offsets[rI]] return `${label_asym_id.value(cI)} ${label_comp_id.value(rI)} ${label_seq_id.value(rI)}` } // const centerPos = Vec3.zero() // const centerMin = Vec3.zero() // export function getCenterAndRadius(centroid: Vec3, unit: Unit, indices: ArrayLike) { // const pos = unit.conformation.position // const { elements } = unit // Vec3.set(centroid, 0, 0, 0) // for (let i = 0, il = indices.length; i < il; ++i) { // pos(elements[indices[i]], centerPos) // Vec3.add(centroid, centroid, centerPos) // Vec3.min(centerMin, centerMin, centerPos) // } // Vec3.scale(centroid, centroid, 1/indices.length) // return Vec3.distance(centerMin, centroid) // } const matrixPos = Vec3.zero() export function getPositionMatrix(unit: Unit, indices: ArrayLike) { const pos = unit.conformation.position const mat = Matrix.create(3, indices.length) const { elements } = unit for (let i = 0, il = indices.length; i < il; ++i) { pos(elements[indices[i]], matrixPos) Vec3.toArray(matrixPos, mat.data, i * 3) } return mat }