molstar
Version:
A comprehensive macromolecular library.
33 lines (32 loc) • 1.22 kB
JavaScript
/**
* Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Sebastian Bittrich <sebastian.bittrich@rcsb.org>
*/
import { SortedArray } from '../../../../mol-data/int';
export function getUnitProteinInfo(unit) {
const { index } = unit.model.atomicHierarchy;
const { proteinElements, residueIndex } = unit;
const residueCount = proteinElements.length;
const unitProteinResidues = new Uint32Array(residueCount);
const c = new Int32Array(residueCount);
const h = new Int32Array(residueCount);
const o = new Int32Array(residueCount);
const n = new Int32Array(residueCount);
for (let i = 0; i < residueCount; ++i) {
const rI = residueIndex[proteinElements[i]];
unitProteinResidues[i] = rI;
c[i] = index.findAtomOnResidue(rI, 'C');
h[i] = index.findAtomOnResidue(rI, 'H');
o[i] = index.findAtomOnResidue(rI, 'O');
n[i] = index.findAtomOnResidue(rI, 'N');
}
return {
residueIndices: SortedArray.ofSortedArray(unitProteinResidues),
cIndices: c,
hIndices: h,
oIndices: o,
nIndices: n,
};
}