util.ts

/**
 * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
 *
 * @author Alexander Rose <alexander.rose@weirdbyte.de>
 */

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]
}

const EmptyAtomIds = new Set<string>()
export function getAtomIdForAtomRole(moleculeType: MoleculeType, atomRole: AtomRole) {
    const m = MoleculeTypeAtomRoleId[moleculeType]
    if (m !== undefined) {
        const a = m[atomRole]
        if (a !== undefined) return a
    }
    return EmptyAtomIds
}

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)}`
}

export function elementLabel(model: Model, index: ElementIndex) {
    const { atoms, residues, chains, residueAtomSegments, chainAtomSegments } = model.atomicHierarchy
    const { label_atom_id } = atoms
    const { auth_seq_id, auth_comp_id } = residues
    const { auth_asym_id } = chains

    const residueIndex = residueAtomSegments.index[index]
    const chainIndex = chainAtomSegments.index[residueIndex]

    return `[${auth_comp_id.value(residueIndex)}]${auth_seq_id.value(residueIndex)}:${auth_asym_id.value(chainIndex)}.${label_atom_id.value(index)}`
}

// const centerPos = Vec3.zero()
// const centerMin = Vec3.zero()
// export function getCenterAndRadius(centroid: Vec3, unit: Unit, indices: ArrayLike<number>) {
//     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<number>) {
    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
}