/** * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Koya Sakuma < koya.sakuma.work@gmail.com> * @author Alexander Rose * * 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, structureMap } from './properties'; import { operators } from './operators'; import { keywords } from './keywords'; import { AtomGroupArgs } from '../types'; import { Transpiler } from '../transpiler'; import { OperatorList } from '../types'; import { Expression } from '../../language/expression'; // <, <=, =, >=, >, !=, and LIKE const valueOperators: OperatorList = [ { '@desc': 'value comparisons', '@examples': [], name: '=', abbr: ['=='], type: h.binaryLeft, rule: P.MonadicParser.regexp(/\s*(LIKE|>=|<=|=|!=|>|<)\s*/i, 1), map: (op, e1, e2) => { let expr; if (e1 === 'structure') { expr = B.core.flags.hasAny([B.ammp('secondaryStructureFlags'), structureMap(e2)]); } else if (e2 === 'structure') { expr = B.core.flags.hasAny([B.ammp('secondaryStructureFlags'), structureMap(e1)]); } else if (e1.head !== undefined) { if (e1.head.name === 'core.type.regex') { expr = B.core.str.match([e1, B.core.type.str([e2])]); } } else if (e2.head !== undefined) { if (e2.head.name === 'core.type.regex') { expr = B.core.str.match([e2, B.core.type.str([e1])]); } } else if (op.toUpperCase() === 'LIKE') { if (e1.head) { expr = B.core.str.match([ B.core.type.regex([`^${e2}$`, 'i']), B.core.type.str([e1]) ]); } else { expr = B.core.str.match([ B.core.type.regex([`^${e1}$`, 'i']), B.core.type.str([e2]) ]); } } if (!expr) { if (e1.head) e2 = h.wrapValue(e1, e2); if (e2.head) e1 = h.wrapValue(e2, e1); switch (op) { case '=': expr = B.core.rel.eq([e1, e2]); break; case '!=': expr = B.core.rel.neq([e1, e2]); break; case '>': expr = B.core.rel.gr([e1, e2]); break; case '<': expr = B.core.rel.lt([e1, e2]); break; case '>=': expr = B.core.rel.gre([e1, e2]); break; case '<=': expr = B.core.rel.lte([e1, e2]); break; default: throw new Error(`value operator '${op}' not supported`); } } return B.struct.generator.atomGroups({ 'atom-test': expr }); } } ]; function atomExpressionQuery(x: any[]) { const [resname, resno, inscode, chainname, atomname, altloc] = x[1]; const tests: AtomGroupArgs = {}; if (chainname) { // TODO: should be configurable, there is an option in Jmol to use auth or label tests['chain-test'] = B.core.rel.eq([B.ammp('auth_asym_id'), chainname]); } const resProps = []; if (resname) resProps.push(B.core.rel.eq([B.ammp('label_comp_id'), resname])); if (resno) resProps.push(B.core.rel.eq([B.ammp('auth_seq_id'), resno])); if (inscode) resProps.push(B.core.rel.eq([B.ammp('pdbx_PDB_ins_code'), inscode])); if (resProps.length) tests['residue-test'] = h.andExpr(resProps); const atomProps = []; if (atomname) atomProps.push(B.core.rel.eq([B.ammp('auth_atom_id'), atomname])); if (altloc) atomProps.push(B.core.rel.eq([B.ammp('label_alt_id'), altloc])); if (atomProps.length) tests['atom-test'] = h.andExpr(atomProps); return B.struct.generator.atomGroups(tests); } const lang = P.MonadicParser.createLanguage({ Integer: () => P.MonadicParser.regexp(/-?[0-9]+/).map(Number).desc('integer'), Parens: function (r: any) { return P.MonadicParser.alt( r.Parens, r.Operator, r.Expression ).wrap(P.MonadicParser.regexp(/\(\s*/), P.MonadicParser.regexp(/\s*\)/)); }, Expression: function (r: any) { return P.MonadicParser.alt( r.Keywords, r.ResnoRange.map((x: [number, number]) => B.struct.generator.atomGroups({ 'residue-test': B.core.logic.and([ B.core.rel.gre([B.ammp('auth_seq_id'), x[0]]), B.core.rel.lte([B.ammp('auth_seq_id'), x[1]]) ]) })), r.Resno.lookahead(P.MonadicParser.regexp(/\s*(?!(LIKE|>=|<=|!=|[\[:^%/.=><]))/i)).map((x: number) => B.struct.generator.atomGroups({ 'residue-test': B.core.rel.eq([B.ammp('auth_seq_id'), x]) })), r.AtomExpression.map(atomExpressionQuery), r.Within.map((x: [number, Expression]) => B.struct.modifier.includeSurroundings({ 0: x[1], radius: x[0] })), r.ValueQuery, r.Element.map((x: string) => B.struct.generator.atomGroups({ 'atom-test': B.core.rel.eq([B.acp('elementSymbol'), B.struct.type.elementSymbol(x)]) })), r.Resname.map((x: string) => B.struct.generator.atomGroups({ 'residue-test': B.core.rel.eq([B.ammp('label_comp_id'), x]) })), ); }, Operator: function (r: any) { return h.combineOperators(operators, P.MonadicParser.alt(r.Parens, r.Expression)); }, AtomExpression: function (r: any) { return P.MonadicParser.seq( P.MonadicParser.lookahead(r.AtomPrefix), P.MonadicParser.seq( r.BracketedResname.or(P.MonadicParser.of(null)), r.Resno.or(P.MonadicParser.of(null)), r.Inscode.or(P.MonadicParser.of(null)), r.Chainname.or(P.MonadicParser.of(null)), r.Atomname.or(P.MonadicParser.of(null)), r.Altloc.or(P.MonadicParser.of(null)), r.Model.or(P.MonadicParser.of(null)) ) ).desc('expression'); }, AtomPrefix: () => P.MonadicParser.regexp(/[\[0-9:^%/.]/).desc('atom-prefix'), Chainname: () => P.MonadicParser.regexp(/:([A-Za-z]{1,3})/, 1).desc('chainname'), Model: () => P.MonadicParser.regexp(/\/([0-9]+)/, 1).map(Number).desc('model'), Element: () => P.MonadicParser.regexp(/_([A-Za-z]{1,3})/, 1).desc('element'), Atomname: () => P.MonadicParser.regexp(/\.([a-zA-Z0-9]{1,4})/, 1).map(B.atomName).desc('atomname'), Resname: () => P.MonadicParser.regexp(/[a-zA-Z0-9]{1,4}/).desc('resname'), Resno: (r: any) => r.Integer.desc('resno'), Altloc: () => P.MonadicParser.regexp(/%([a-zA-Z0-9])/, 1).desc('altloc'), Inscode: () => P.MonadicParser.regexp(/\^([a-zA-Z0-9])/, 1).desc('inscode'), BracketedResname: () => P.MonadicParser.regexp(/\[([a-zA-Z0-9]{1,4})\]/, 1).desc('bracketed-resname'), ResnoRange: (r: any) => { return P.MonadicParser.seq( r.Integer.skip(P.MonadicParser.seq( P.MonadicParser.optWhitespace, P.MonadicParser.string('-'), P.MonadicParser.optWhitespace )), r.Integer ).desc('resno-range'); }, Within: (r: any) => { return P.MonadicParser.regexp(/within/i) .skip(P.MonadicParser.regexp(/\s*\(\s*/)) .then(P.MonadicParser.seq( r.Integer.skip(P.MonadicParser.regexp(/\s*,\s*/)), r.Query )) .skip(P.MonadicParser.regexp(/\)/)); }, Keywords: () => P.MonadicParser.alt(...h.getKeywordRules(keywords)).desc('keyword'), Query: function (r: any) { return P.MonadicParser.alt( r.Operator, r.Parens, r.Expression ).trim(P.MonadicParser.optWhitespace); }, Number: function () { return P.MonadicParser.regexp(/-?(0|[1-9][0-9]*)([.][0-9]+)?([eE][+-]?[0-9]+)?/) .map(Number) .desc('number'); }, String: function () { const w = h.getReservedWords(properties, keywords, operators) .sort(h.strLenSortFn).map(h.escapeRegExp).join('|'); return P.MonadicParser.alt( P.MonadicParser.regexp(new RegExp(`(?!(${w}))[A-Z0-9_]+`, 'i')), P.MonadicParser.regexp(/'((?:[^"\\]|\\.)*)'/, 1), P.MonadicParser.regexp(/"((?:[^"\\]|\\.)*)"/, 1).map(x => B.core.type.regex([`^${x}$`, 'i'])) ).desc('string'); }, Value: function (r: any) { return P.MonadicParser.alt(r.Number, r.String); }, ValueParens: function (r: any) { return P.MonadicParser.alt( r.ValueParens, r.ValueOperator, r.ValueExpressions ).wrap(P.MonadicParser.string('('), P.MonadicParser.string(')')); }, ValuePropertyNames: function () { return P.MonadicParser.alt(...h.getPropertyNameRules(properties, /LIKE|>=|<=|=|!=|>|<|\)|\s/i)); }, ValueOperator: function (r: any) { return h.combineOperators(valueOperators, P.MonadicParser.alt(r.ValueParens, r.ValueExpressions)); }, ValueExpressions: function (r: any) { return P.MonadicParser.alt( r.Value, r.ValuePropertyNames ); }, ValueQuery: function (r: any) { return P.MonadicParser.alt( r.ValueOperator.map((x: any) => { if (x.head) { if (x.head.name.startsWith('structure-query.generator')) return x; } else { if (typeof x === 'string' && x.length <= 4) { return B.struct.generator.atomGroups({ 'residue-test': B.core.rel.eq([B.ammp('label_comp_id'), x]) }); } } throw new Error(`values must be part of an comparison, value '${x}'`); }) ); } }); export const transpiler: Transpiler = str => lang.Query.tryParse(str);