molstar
Version:
A comprehensive macromolecular library.
37 lines (36 loc) • 1.44 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 { DSSPType } from './common';
/**
* The basic turn pattern is a single H bond of type (i, i + n).
* We assign an n-turn at residue i if there is an H bond from CO(i) to NH(i + n),
* i.e., “n-turn(i)=: Hbond(i, i + n), n = 3, 4, 5.”
*
* Type: T
*/
export function assignTurns(ctx) {
const { proteinInfo, hbonds, flags } = ctx;
const turnFlag = [DSSPType.Flag.T3S, DSSPType.Flag.T4S, DSSPType.Flag.T5S, DSSPType.Flag.T3, DSSPType.Flag.T4, DSSPType.Flag.T5];
for (let idx = 0; idx < 3; idx++) {
for (let i = 0, il = proteinInfo.residueIndices.length - 1; i < il; ++i) {
// check if hbond exists
if (hbonds.getDirectedEdgeIndex(i, i + idx + 3) !== -1) {
flags[i] |= turnFlag[idx + 3] | turnFlag[idx];
if (ctx.params.oldDefinition) {
for (let k = 1; k < idx + 3; ++k) {
flags[i + k] |= turnFlag[idx + 3] | DSSPType.Flag.T;
}
}
else {
for (let k = 0; k <= idx + 3; ++k) {
flags[i + k] |= turnFlag[idx + 3] | DSSPType.Flag.T;
}
}
}
}
}
}