molstar
Version:
A comprehensive macromolecular library.
106 lines (105 loc) • 4.7 kB
JavaScript
/**
* Copyright (c) 2019-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Fred Ludlow <Fred.Ludlow@astx.com>
* @author Paul Pillot <paul.pillot@tandemai.com>
*
* based in part on NGL (https://github.com/arose/ngl)
*/
import { ParamDefinition as PD } from '../../../mol-util/param-definition';
import { calcAngles } from '../chemistry/geometry';
import { Features } from './features';
import { typeSymbol, eachBondedAtom } from '../chemistry/util';
import { degToRad } from '../../../mol-math/misc';
import { FeatureGroup, InteractionType } from './common';
const HalogenBondsParams = {
distanceMax: PD.Numeric(4.0, { min: 1, max: 5, step: 0.1 }),
angleMax: PD.Numeric(30, { min: 0, max: 60, step: 1 }),
};
const halBondElements = ["CL" /* Elements.CL */, "BR" /* Elements.BR */, "I" /* Elements.I */, "AT" /* Elements.AT */];
/**
* Halogen bond donors (X-C, with X one of Cl, Br, I or At) not F!
*/
function addUnitHalogenDonors(structure, unit, builder) {
const { elements } = unit;
const { x, y, z } = unit.model.atomicConformation;
for (let i = 0, il = elements.length; i < il; ++i) {
const element = typeSymbol(unit, i);
if (halBondElements.includes(element)) {
builder.add(6 /* FeatureType.HalogenDonor */, FeatureGroup.None, x[elements[i]], y[elements[i]], z[elements[i]], i);
}
}
}
const X = ["N" /* Elements.N */, "O" /* Elements.O */, "S" /* Elements.S */];
const Y = ["C" /* Elements.C */, "N" /* Elements.N */, "P" /* Elements.P */, "S" /* Elements.S */];
/**
* Halogen bond acceptors (Y-{O|N|S}, with Y=C,P,N,S)
*/
function addUnitHalogenAcceptors(structure, unit, builder) {
const { elements } = unit;
const { x, y, z } = unit.model.atomicConformation;
for (let i = 0, il = elements.length; i < il; ++i) {
const element = typeSymbol(unit, i);
if (X.includes(element)) {
let flag = false;
eachBondedAtom(structure, unit, i, (unitB, indexB) => {
if (Y.includes(typeSymbol(unitB, indexB))) {
flag = true;
}
});
if (flag) {
builder.add(7 /* FeatureType.HalogenAcceptor */, FeatureGroup.None, x[elements[i]], y[elements[i]], z[elements[i]], i);
}
}
}
}
function isHalogenBond(ti, tj) {
return ((ti === 7 /* FeatureType.HalogenAcceptor */ && tj === 6 /* FeatureType.HalogenDonor */) ||
(ti === 6 /* FeatureType.HalogenDonor */ && tj === 7 /* FeatureType.HalogenAcceptor */));
}
// http://www.pnas.org/content/101/48/16789.full
const OptimalHalogenAngle = degToRad(180); // adjusted from 165 to account for spherical statistics
const OptimalAcceptorAngle = degToRad(120);
function getOptions(props) {
return {
angleMax: degToRad(props.angleMax),
};
}
function testHalogenBond(structure, infoA, infoB, opts) {
const typeA = infoA.types[infoA.feature];
const typeB = infoB.types[infoB.feature];
if (!isHalogenBond(typeA, typeB))
return;
const [don, acc] = typeA === 6 /* FeatureType.HalogenDonor */ ? [infoA, infoB] : [infoB, infoA];
const donIndex = don.members[don.offsets[don.feature]];
const accIndex = acc.members[acc.offsets[acc.feature]];
const [halogenAngles] = calcAngles(structure, don.unit, donIndex, acc.unit, accIndex);
// Singly bonded halogen only (not bromide ion for example)
if (halogenAngles.length !== 1)
return;
if (OptimalHalogenAngle - halogenAngles[0] > opts.angleMax)
return;
const [acceptorAngles] = calcAngles(structure, acc.unit, accIndex, don.unit, donIndex);
// Angle must be defined. Excludes water as acceptor. Debatable
if (acceptorAngles.length === 0)
return;
if (acceptorAngles.some(acceptorAngle => OptimalAcceptorAngle - acceptorAngle > opts.angleMax))
return;
return InteractionType.HalogenBond;
}
//
export const HalogenDonorProvider = Features.Provider([6 /* FeatureType.HalogenDonor */], addUnitHalogenDonors);
export const HalogenAcceptorProvider = Features.Provider([7 /* FeatureType.HalogenAcceptor */], addUnitHalogenAcceptors);
export const HalogenBondsProvider = {
name: 'halogen-bonds',
params: HalogenBondsParams,
createTester: (props) => {
const opts = getOptions(props);
return {
maxDistance: props.distanceMax,
requiredFeatures: new Set([6 /* FeatureType.HalogenDonor */, 7 /* FeatureType.HalogenAcceptor */]),
getType: (structure, infoA, infoB) => testHalogenBond(structure, infoA, infoB, opts)
};
}
};