molstar
Version:
A comprehensive macromolecular library.
79 lines (78 loc) • 3 kB
JavaScript
/**
* Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Panagiotis Tourlas <panagiot_tourlov@hotmail.com>
*
* Adapted from MolQL project
*/
import * as P from '../../../mol-util/monadic-parser';
import * as h from '../helper';
import { MolScriptBuilder } from '../../../mol-script/language/builder';
const B = MolScriptBuilder;
import { properties } from './properties';
const propNames = Object.keys(properties).sort(h.strLenSortFn)
.filter(name => !properties[name].isUnsupported).join('|');
export const operators = [
{
'@desc': 'Selects atoms that are not included in s1.',
'@examples': ['not protein'],
name: 'not',
type: h.prefix,
rule: P.MonadicParser.regexp(/NOT/i).skip(P.MonadicParser.whitespace),
map: (op, selection) => h.invertExpr(selection),
},
{
'@desc': 'Selects atoms within a specified distance of a selection',
'@examples': ['within 5 of name FE'],
name: 'within',
type: h.prefix,
rule: h.prefixOp(/WITHIN\s+([-+]?[0-9]*\.?[0-9]+)\s+OF/i, 1).map((x) => parseFloat(x)),
map: (radius, selection) => {
return B.struct.modifier.includeSurroundings({ 0: selection, radius });
}
},
{
'@desc': 'Exclusive within, equivalent to (within 3 of X) and not X',
'@examples': ['exwithin 10 of resname HEM'],
name: 'exwithin',
type: h.prefix,
rule: h.prefixOp(/EXWITHIN\s+([-+]?[0-9]*\.?[0-9]+)\s+OF/i, 1).map((x) => parseFloat(x)),
map: (radius, target) => {
return B.struct.modifier.exceptBy({
'0': B.struct.modifier.includeSurroundings({ 0: target, radius }),
by: target
});
}
},
{
'@desc': 'Selects atoms which have the same keyword as the atoms in a given selection',
'@examples': ['same resid as name FE'],
name: 'same',
type: h.prefix,
rule: h.prefixOp(new RegExp(`SAME\\s+(${propNames})\\s+AS`, 'i'), 1).map((x) => properties[x].property),
map: (property, source) => {
return B.struct.filter.withSameAtomProperties({
'0': B.struct.generator.all(),
source,
property
});
}
},
{
'@desc': 'Selects atoms included in both s1 and s2.',
'@examples': ['backbone and protein'],
name: 'and',
type: h.binaryLeft,
rule: P.MonadicParser.alt(h.infixOp(/AND/i), P.MonadicParser.whitespace),
map: (op, selection, by) => B.struct.modifier.intersectBy({ 0: selection, by })
},
{
'@desc': 'Selects atoms included in either s1 or s2.',
'@examples': ['water or protein'],
name: 'or',
type: h.binaryLeft,
rule: h.infixOp(/OR/i),
map: (op, s1, s2) => B.struct.combinator.merge([s1, s2])
}
];