From 27af64d008c2f48dc412bc4c6d296aef15ac92cc Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Fri, 19 Apr 2024 17:02:44 -0400 Subject: [PATCH 01/29] Types inference improvements: Structure in StructureParser --- src/parser/mmtf-parser.ts | 5 +++-- src/parser/mol2-parser.ts | 4 ++-- src/parser/prmtop-parser.ts | 2 +- src/parser/psf-parser.ts | 2 +- src/parser/sdf-parser.ts | 8 ++++---- src/parser/structure-parser.ts | 1 + src/parser/top-parser.ts | 2 +- src/store/atom-store.ts | 2 +- 8 files changed, 14 insertions(+), 12 deletions(-) diff --git a/src/parser/mmtf-parser.ts b/src/parser/mmtf-parser.ts index 89244c556..4c03c97d7 100644 --- a/src/parser/mmtf-parser.ts +++ b/src/parser/mmtf-parser.ts @@ -17,6 +17,7 @@ import Unitcell from '../symmetry/unitcell' import Assembly, { AssemblyPart } from '../symmetry/assembly' import { decodeMsgpack, decodeMmtf } from '../../lib/mmtf.es6' +import type { Structure } from '../ngl' const SstrucMap: {[k: string]: number} = { '0': 'i'.charCodeAt(0), // pi helix @@ -45,7 +46,7 @@ class MmtfParser extends StructureParser { const sd: {[k: string]: any} = decodeMmtf(decodeMsgpack(this.streamer.data)) // structure header - const headerFields = [ + const headerFields: (keyof Structure['header'])[] = [ 'depositionDate', 'releaseDate', 'resolution', 'rFree', 'rWork', 'experimentalMethods' ] @@ -122,7 +123,7 @@ class MmtfParser extends StructureParser { const gChainIndex = new Uint32Array(numGroups) const gAtomOffset = new Uint32Array(numGroups) - const gAtomCount = new Uint16Array(numGroups) + const gAtomCount = new Uint32Array(numGroups) const cModelIndex = new Uint16Array(numChains) const cGroupOffset = new Uint32Array(numChains) diff --git a/src/parser/mol2-parser.ts b/src/parser/mol2-parser.ts index 27e7ec180..014fb860f 100644 --- a/src/parser/mol2-parser.ts +++ b/src/parser/mol2-parser.ts @@ -155,8 +155,8 @@ class Mol2Parser extends StructureParser { atomStore.x[ idx ] = x atomStore.y[ idx ] = y atomStore.z[ idx ] = z - atomStore.serial[ idx ] = serial - atomStore.partialCharge[ idx ] = partialCharge + atomStore.serial[ idx ] = + serial + atomStore.partialCharge![ idx ] = partialCharge sb.addAtom(modelIdx, '', '', resname, resno, true) diff --git a/src/parser/prmtop-parser.ts b/src/parser/prmtop-parser.ts index 4a8ff38d4..3ac28b135 100755 --- a/src/parser/prmtop-parser.ts +++ b/src/parser/prmtop-parser.ts @@ -210,7 +210,7 @@ class PrmtopParser extends StructureParser { sb.addAtom(0, '', '', curResname, curResno, false) } - atomStore.partialCharge.set(charges!) + atomStore.partialCharge!.set(charges!) atomStore.radius.set(radii!) s.bondStore.length = bBondOrder!.length diff --git a/src/parser/psf-parser.ts b/src/parser/psf-parser.ts index 579c89961..707ebfba4 100644 --- a/src/parser/psf-parser.ts +++ b/src/parser/psf-parser.ts @@ -76,7 +76,7 @@ class PsfParser extends StructureParser { atomStore.atomTypeId[ idx ] = atomMap.add(atomname) atomStore.serial[ idx ] = serial - atomStore.partialCharge[ idx ] = charge + atomStore.partialCharge![ idx ] = charge sb.addAtom(0, chainid, chainid, resname, resno, false) diff --git a/src/parser/sdf-parser.ts b/src/parser/sdf-parser.ts index 38538fa69..25436541e 100644 --- a/src/parser/sdf-parser.ts +++ b/src/parser/sdf-parser.ts @@ -178,7 +178,7 @@ class SdfParser extends StructureParser { atomStore.y[ idx ] = y atomStore.z[ idx ] = z atomStore.serial[ idx ] = isV3000 ? atomindex : idx - atomStore.formalCharge[ idx ] = charge + atomStore.formalCharge![ idx ] = charge sb.addAtom(modelIdx, '', '', 'HET', 1, true) @@ -191,8 +191,8 @@ class SdfParser extends StructureParser { if (asTrajectory && modelIdx > 0) continue if (isV3000) { - ap1.index = atomindexToStoreindex.get(parseInt(tokens[2])) - ap2.index = atomindexToStoreindex.get(parseInt(tokens[3])) + ap1.index = atomindexToStoreindex.get(parseInt(tokens[2]))! + ap2.index = atomindexToStoreindex.get(parseInt(tokens[3]))! order = parseInt(tokens[1]) } else { ap1.index = parseInt(line.substr(0, 3)) - 1 + modelAtomIdxStart @@ -207,7 +207,7 @@ class SdfParser extends StructureParser { const aToken = parseInt(line.substr(coffset, 3)) const atomIdx = aToken - 1 + modelAtomIdxStart const cToken = parseInt(line.substr(coffset + 4, 3)) - atomStore.formalCharge[ atomIdx ] = cToken + atomStore.formalCharge![ atomIdx ] = cToken } // eslint-disable-next-line no-cond-assign } else if (line.charAt(0) === '>' && (mItem = line.match(reItem))) { diff --git a/src/parser/structure-parser.ts b/src/parser/structure-parser.ts index 1a6fc54e1..064bdbf9f 100644 --- a/src/parser/structure-parser.ts +++ b/src/parser/structure-parser.ts @@ -17,6 +17,7 @@ export interface StructureParserParameters extends ParserParameters { } class StructureParser extends Parser { + structure: Structure structureBuilder: StructureBuilder constructor (streamer: Streamer, params?: Partial) { diff --git a/src/parser/top-parser.ts b/src/parser/top-parser.ts index 336ecaa81..81d0cb19d 100644 --- a/src/parser/top-parser.ts +++ b/src/parser/top-parser.ts @@ -158,7 +158,7 @@ class TopParser extends StructureParser { } atomStore.atomTypeId[atomIdx] = atomMap.add(atomname) atomStore.serial[atomIdx] = atomIdx + 1 - atomStore.partialCharge[atomIdx] = charge + atomStore.partialCharge![atomIdx] = charge sb.addAtom(0, chainname, chainid, resname, resIdx + 1, false) ++atomIdx lastResno = resno diff --git a/src/store/atom-store.ts b/src/store/atom-store.ts index bfb11d400..80c5c4f01 100644 --- a/src/store/atom-store.ts +++ b/src/store/atom-store.ts @@ -22,7 +22,7 @@ export default class AtomStore extends Store { occupancy: Float32Array partialCharge?: Float32Array - formalCharge?: Uint8Array + formalCharge?: Int8Array get _defaultFields () { return [ From 12b3a393f6e78b55ffcf0879ad883f3bd38c8ac3 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Fri, 19 Apr 2024 19:18:45 -0400 Subject: [PATCH 02/29] Add molstar as a dependency (importing mol-io) --- package-lock.json | 5436 +++++++++++++++++++++++++++++++++++++++++++-- package.json | 1 + 2 files changed, 5229 insertions(+), 208 deletions(-) diff --git a/package-lock.json b/package-lock.json index b44d4beec..846d61fad 100644 --- a/package-lock.json +++ b/package-lock.json @@ -10,6 +10,7 @@ "license": "MIT", "dependencies": { "chroma-js": "^1.3.7", + "molstar": "^4.1.0", "signals": "^1.0.0", "sprintf-js": "^1.1.2", "three": "^0.158.0" @@ -2845,6 +2846,11 @@ "node": ">= 10" } }, + "node_modules/@types/argparse": { + "version": "2.0.16", + "resolved": "https://registry.npmjs.org/@types/argparse/-/argparse-2.0.16.tgz", + "integrity": "sha512-aMqBra2JlqpFeCWOinCtpRpiCkPIXH8hahW2+FkGzvWjfE5sAqtOcrjN5DRcMnTQqFDe6gb1CVYuGnBH0lhXwA==" + }, "node_modules/@types/babel__core": { "version": "7.20.4", "resolved": "https://registry.npmjs.org/@types/babel__core/-/babel__core-7.20.4.tgz", @@ -2886,17 +2892,84 @@ "@babel/types": "^7.20.7" } }, + "node_modules/@types/benchmark": { + "version": "2.1.5", + "resolved": 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"integrity": "sha512-jRDZ1IMLttGj41KcZvlrYAaI3CfqpLpfpf+Mfig13viT6NKvRzWZ+lXz0Y5D60w6uJIBAOGq9mSHf0gktF0duw==", + "requires": { + "@types/unist": "^3.0.0", + "unist-util-stringify-position": "^4.0.0" + } + }, "vscode-oniguruma": { "version": "1.6.2", "resolved": "https://registry.npmjs.org/vscode-oniguruma/-/vscode-oniguruma-1.6.2.tgz", @@ -19031,7 +24025,6 @@ "version": "1.0.2", "resolved": "https://registry.npmjs.org/which-boxed-primitive/-/which-boxed-primitive-1.0.2.tgz", "integrity": "sha512-bwZdv0AKLpplFY2KZRX6TvyuN7ojjr7lwkg6ml0roIy9YeuSr7JS372qlNW18UQYzgYK9ziGcerWqZOmEn9VNg==", - "dev": true, "requires": { "is-bigint": "^1.0.1", "is-boolean-object": "^1.1.0", @@ -19084,6 +24077,23 @@ "gopd": "^1.0.1", "has-tostringtag": "^1.0.2" } + "which-typed-array": { + "version": "1.1.15", + "resolved": "https://registry.npmjs.org/which-typed-array/-/which-typed-array-1.1.15.tgz", + "integrity": "sha512-oV0jmFtUky6CXfkqehVvBP/LSWJ2sy4vWMioiENyJLePrBO/yKyV9OyJySfAKosh+RYkIl5zJCNZ8/4JncrpdA==", + "requires": { + "available-typed-arrays": "^1.0.7", + "call-bind": "^1.0.7", + "for-each": "^0.3.3", + "gopd": "^1.0.1", + "has-tostringtag": "^1.0.2" + } + }, + "word-wrap": { + "version": "1.2.3", + "resolved": "https://registry.npmjs.org/word-wrap/-/word-wrap-1.2.3.tgz", + "integrity": "sha512-Hz/mrNwitNRh/HUAtM/VT/5VH+ygD6DV7mYKZAtHOrbs8U7lvPS6xf7EJKMF0uW1KJCl0H701g3ZGus+muE5vQ==", + "dev": true }, "wrap-ansi": { "version": "7.0.0", @@ -19168,6 +24178,11 @@ "integrity": "sha512-PSNhEJDejZYV7h50BohL09Er9VaIefr2LMAf3OEmpCkjOi34eYyQYAXUTjEQtZJTKcF0E2UKTh+osDLsgNim9Q==", "dev": true }, + "xhr2": { + "version": "0.2.1", + "resolved": "https://registry.npmjs.org/xhr2/-/xhr2-0.2.1.tgz", + "integrity": "sha512-sID0rrVCqkVNUn8t6xuv9+6FViXjUVXq8H5rWOH2rz9fDNQEd4g0EA2XlcEdJXRz5BMEn4O1pJFdT+z4YHhoWw==" + }, "xml-name-validator": { "version": "4.0.0", "resolved": "https://registry.npmjs.org/xml-name-validator/-/xml-name-validator-4.0.0.tgz", @@ -19243,6 +24258,11 @@ "resolved": "https://registry.npmjs.org/yocto-queue/-/yocto-queue-0.1.0.tgz", "integrity": "sha512-rVksvsnNCdJ/ohGc6xgPwyN8eheCxsiLM8mxuE/t/mOVqJewPuO1miLpTHQiRgTKCLexL4MeAFVagts7HmNZ2Q==", "dev": true + }, + "zwitch": { + "version": "2.0.4", + "resolved": "https://registry.npmjs.org/zwitch/-/zwitch-2.0.4.tgz", + "integrity": "sha512-bXE4cR/kVZhKZX/RjPEflHaKVhUVl85noU3v6b8apfQEc1x4A+zBxjZ4lN8LqGd6WZ3dl98pY4o717VFmoPp+A==" } } } diff --git a/package.json b/package.json index d73216cd7..202164de1 100644 --- a/package.json +++ b/package.json @@ -85,6 +85,7 @@ }, "dependencies": { "chroma-js": "^1.3.7", + "molstar": "^4.1.0", "signals": "^1.0.0", "sprintf-js": "^1.1.2", "three": "^0.158.0" From 06f96389cb2ba5f4ba5e5295a04cc96c3be433dd Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Wed, 24 Apr 2024 08:45:03 -0400 Subject: [PATCH 03/29] Allow async parsing methods CIF reader from Mol* is wrapped in async calls which require to make the _parse function async in the binary cif parser. --- src/parser/parser.ts | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/parser/parser.ts b/src/parser/parser.ts index e64b21525..d3d4750a4 100644 --- a/src/parser/parser.ts +++ b/src/parser/parser.ts @@ -35,10 +35,10 @@ class Parser { get isXml () { return false } parse () { - return this.streamer.read().then(() => { - this._beforeParse() - this._parse() - this._afterParse() + return this.streamer.read().then(async () => { + await this._beforeParse() + await this._parse() + await this._afterParse() return this[ this.__objName ] }) } From 5c8512ce49a6ef0f620855b5b5d52ccb0a574f95 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Wed, 24 Apr 2024 08:57:16 -0400 Subject: [PATCH 04/29] Parsing single model binary cif from RCSB --- src/parser/bcif-parser.ts | 1027 +++++++++++++++++++++++++++++++++++++ 1 file changed, 1027 insertions(+) create mode 100644 src/parser/bcif-parser.ts diff --git a/src/parser/bcif-parser.ts b/src/parser/bcif-parser.ts new file mode 100644 index 000000000..9a77dfb44 --- /dev/null +++ b/src/parser/bcif-parser.ts @@ -0,0 +1,1027 @@ +/** + * @file Binary-cif Parser + * @author Paul Pillot + * @private + */ + +import { Vector3, Matrix4 } from 'three' +import { CIF, CifCategories, CifCategory, CifField } from 'molstar/lib/mol-io/reader/cif' + +import { Debug, Log, ParserRegistry } from '../globals' +import StructureParser from './structure-parser' +import { HelixTypes } from './pdb-parser' +import Entity, { EntityTypeString } from '../structure/entity' +import Unitcell, { UnitcellParams } from '../symmetry/unitcell' +import Assembly from '../symmetry/assembly' +import Selection from '../selection/selection' +import { + assignResidueTypeBonds, assignSecondaryStructure, buildUnitcellAssembly, + calculateBonds, calculateSecondaryStructure +} from '../structure/structure-utils' +import { Structure } from '../ngl'; +import StructureBuilder from '../structure/structure-builder'; + +const reDoubleQuote = /"/g +const reTrimQuotes = /^['"]+|['"]+$/g +const reAtomSymbol = /^\D{1,2}/ // atom symbol in atom_site_label + +interface Cif {[k: string]: any} + +function trimQuotes (str: string) { + if (str && str[0] === str[ str.length - 1 ] && (str[0] === "'" || str[0] === '"')) { + return str.substring(1, str.length - 1) + } else { + return str + } +} + +function ensureArray (dict: {[k: string]: any[]}, field: string) { + if (!Array.isArray(dict[ field ])) { + Object.keys(dict).forEach(function (key) { + dict[ key ] = [ dict[ key ] ] + }) + } +} + +function hasValue (d: string) { + return d !== '?' +} + +function getBondOrder (valueOrder: string) { + switch (valueOrder.toLowerCase()) { + case '?': // assume single bond + case 'sing': + return 1 + case 'doub': + return 2 + case 'trip': + return 3 + case 'quad': + return 4 + } + return 0 +} + +function parseChemComp (cif: Cif, structure: Structure, structureBuilder: StructureBuilder) { + const atomStore = structure.atomStore + const atomMap = structure.atomMap + + let i, n + const cc = cif.chem_comp + const cca = cif.chem_comp_atom + const ccb = cif.chem_comp_bond + + if (cc) { + if (cc.name) { + structure.title = cc.name.trim().replace(reTrimQuotes, '') + } + if (cc.id) { + structure.id = cc.id.trim().replace(reTrimQuotes, '') + } + } + + var atomnameDict: {[k: string]: number} = {} + + if (cca) { + ensureArray(cca, 'comp_id') + + var atomname, element, resname, resno + n = cca.comp_id.length + + for (i = 0; i < n; ++i) { + atomStore.growIfFull() + + atomname = cca.atom_id[ i ].replace(reDoubleQuote, '') + element = cca.type_symbol[ i ] + + atomnameDict[ atomname ] = i + atomStore.atomTypeId[ i ] = atomMap.add(atomname, element) + + atomStore.x[ i ] = cca.model_Cartn_x[ i ] + atomStore.y[ i ] = cca.model_Cartn_y[ i ] + atomStore.z[ i ] = cca.model_Cartn_z[ i ] + atomStore.serial[ i ] = i + + resname = cca.pdbx_component_comp_id[ i ] + resno = cca.pdbx_residue_numbering ? cca.pdbx_residue_numbering[ i ] : 1 + + structureBuilder.addAtom(0, '', '', resname, resno, true) + } + + for (i = 0; i < n; ++i) { + var j = i + n + + atomStore.growIfFull() + + atomname = cca.atom_id[ i ].replace(reDoubleQuote, '') + element = cca.type_symbol[ i ] + + atomStore.atomTypeId[ j ] = atomMap.add(atomname, element) + + atomStore.x[ j ] = cca.pdbx_model_Cartn_x_ideal[ i ] + atomStore.y[ j ] = cca.pdbx_model_Cartn_y_ideal[ i ] + atomStore.z[ j ] = cca.pdbx_model_Cartn_z_ideal[ i ] + atomStore.serial[ j ] = j + + resname = cca.pdbx_component_comp_id[ i ] + resno = cca.pdbx_residue_numbering ? cca.pdbx_residue_numbering[ i ] : 1 + + structureBuilder.addAtom(1, '', '', resname, resno, true) + } + } + + if (cca && ccb) { + ensureArray(ccb, 'comp_id') + + var atomname1, atomname2, bondOrder + n = ccb.comp_id.length + var na = cca.comp_id.length + + var ap1 = structure.getAtomProxy() + var ap2 = structure.getAtomProxy() + + for (i = 0; i < n; ++i) { + atomname1 = ccb.atom_id_1[ i ].replace(reDoubleQuote, '') + atomname2 = ccb.atom_id_2[ i ].replace(reDoubleQuote, '') + bondOrder = getBondOrder(ccb.value_order[ i ]) + + ap1.index = atomnameDict[ atomname1 ] + ap2.index = atomnameDict[ atomname2 ] + structure.bondStore.growIfFull() + structure.bondStore.addBond(ap1, ap2, bondOrder) + + ap1.index += na + ap2.index += na + structure.bondStore.growIfFull() + structure.bondStore.addBond(ap1, ap2, bondOrder) + } + } +} + +function parseCore (cif: Cif, structure: Structure, structureBuilder: StructureBuilder) { + var atomStore = structure.atomStore + var atomMap = structure.atomMap + + if (cif.data) { + structure.id = cif.data + structure.name = cif.data + } + + structure.unitcell = new Unitcell({ + a: parseFloat(cif.cell_length_a), + b: parseFloat(cif.cell_length_b), + c: parseFloat(cif.cell_length_c), + alpha: parseFloat(cif.cell_angle_alpha), + beta: parseFloat(cif.cell_angle_beta), + gamma: parseFloat(cif.cell_angle_gamma), + spacegroup: trimQuotes(cif['symmetry_space_group_name_H-M']) + }) + + const v = new Vector3() + const c = new Vector3() + const n = cif.atom_site_type_symbol.length + + const typeSymbolMap: Record = {} + + for (let i = 0; i < n; ++i) { + atomStore.growIfFull() + + const atomname = cif.atom_site_label[ i ] + const typeSymbol = cif.atom_site_type_symbol[ i ] + + // typeSymbol can be like `Al2.5+`. Retain element symbol only. + let element = typeSymbolMap[typeSymbol] + if (!element) { + const match = typeSymbol.match(reAtomSymbol) + typeSymbolMap[typeSymbol] = element = match?.[0] ?? typeSymbol + } + + atomStore.atomTypeId[ i ] = atomMap.add(atomname, element) + + v.set( + cif.atom_site_fract_x[ i ], + cif.atom_site_fract_y[ i ], + cif.atom_site_fract_z[ i ] + ) + v.applyMatrix4(structure.unitcell.fracToCart) + c.add(v) + + atomStore.x[ i ] = v.x + atomStore.y[ i ] = v.y + atomStore.z[ i ] = v.z + if (cif.atom_site_occupancy) { + atomStore.occupancy[ i ] = parseFloat(cif.atom_site_occupancy[ i ]) + } + atomStore.serial[ i ] = i + + structureBuilder.addAtom(0, '', '', 'HET', 1, true) + } + + c.divideScalar(n) + structure.center = c + buildUnitcellAssembly(structure) + + const v2 = new Vector3() + const v3 = new Vector3() + const ml = structure.biomolDict.SUPERCELL.partList[ 0 ].matrixList + + let k = n + + function covalent (idx: number) { + return atomMap.get(atomStore.atomTypeId[ idx ]).covalent + } + const identityMatrix = new Matrix4() + + for (let i = 0; i < n; ++i) { + const covalentI = covalent(i) + + v.set( + atomStore.x[ i ], + atomStore.y[ i ], + atomStore.z[ i ] + ) + + ml.forEach(function (m) { + if (identityMatrix.equals(m)) return + + v2.copy(v) + v2.applyMatrix4(m) + + for (let j = 0; j < n; ++j) { + v3.set( + atomStore.x[ j ], + atomStore.y[ j ], + atomStore.z[ j ] + ) + + const distSquared = v2.distanceToSquared(v3) + const d = covalent(j) + covalentI + const d1 = d + 0.3 + const d2 = d - 0.5 + + if (distSquared < (d1 * d1) && distSquared > (d2 * d2)) { + atomStore.growIfFull() + + atomStore.atomTypeId[ k ] = atomStore.atomTypeId[ i ] + atomStore.x[ k ] = v2.x + atomStore.y[ k ] = v2.y + atomStore.z[ k ] = v2.z + atomStore.occupancy[ k ] = atomStore.occupancy[ i ] + atomStore.serial[ k ] = k + atomStore.altloc[ k ] = 'A'.charCodeAt(0) + + structureBuilder.addAtom(0, '', '', 'HET', 1, true) + + k += 1 + return + } + } + }) + } +} + +function processSecondaryStructure (cif: CifCategories, structure: Structure, asymIdDict: {[k: string]: string}) { + const helices: [string, number, string, string, number, string, number][] = [] + const sheets: [string, number, string, string, number, string][] = [] + + let i, il, begIcode, endIcode + + // get helices + const sc = cif.struct_conf + debugger + + if (sc?.fieldNames.includes('pdbx_PDB_helix_class')) { + const begIcodeField = sc.getField('pdbx_beg_PDB_ins_code') + const endIcodeField = sc.getField('pdbx_end_PDB_ins_code') + const helixClassField = sc.getField('pdbx_PDB_helix_class') + const begAsymIdField = sc.getField('beg_label_asym_id') + const endAsymIdField = sc.getField('end_label_asym_id') + const begSeqIdField = sc.getField('beg_auth_seq_id') + const endSeqIdField = sc.getField('end_auth_seq_id') + + for (i = 0, il = sc.rowCount; i < il; ++i) { + const helixType = helixClassField?.int(i) + if (Number.isFinite(helixType)) { + begIcode = begIcodeField?.str(i) ?? '' + endIcode = endIcodeField?.str(i) ?? '' + helices.push([ + asymIdDict[ begAsymIdField!.str(i) ], + begSeqIdField!.int(i), + begIcode, + asymIdDict[ endAsymIdField!.str(i) ], + endSeqIdField!.int(i), + endIcode, + (HelixTypes[ helixType! ] || HelixTypes[0]).charCodeAt(0) + ]) + } + } + } + + // get sheets + const ssr = cif.struct_sheet_range + + if (ssr) { + const begIcodeField = ssr.getField('pdbx_beg_PDB_ins_code') + const endIcodeField = ssr.getField('pdbx_end_PDB_ins_code') + const begAsymIdField = ssr.getField('beg_label_asym_id') + const endAsymIdField = ssr.getField('end_label_asym_id') + const begSeqIdField = ssr.getField('beg_auth_seq_id') + const endSeqIdField = ssr.getField('end_auth_seq_id') + + for (i = 0, il = ssr.rowCount; i < il; ++i) { + begIcode = begIcodeField?.str(i) ?? '' + endIcode = endIcodeField?.str(i) ?? '' + sheets.push([ + asymIdDict[ begAsymIdField!.str(i) ], + begSeqIdField!.int(i), + begIcode, + asymIdDict[ endAsymIdField!.str(i) ], + endSeqIdField!.int(i), + endIcode + ]) + } + } + + if (sc || ssr) { + return { + helices: helices, + sheets: sheets + } + } else { + return false + } +} + +function processSymmetry (cif: CifCategories, structure: Structure, asymIdDict: {[k: string]: string}) { + // biomol & ncs processing + const operDict: {[k: string]: Matrix4} = {} + const biomolDict = structure.biomolDict + + if (cif.pdbx_struct_oper_list) { + const biomolOp = cif.pdbx_struct_oper_list + + const idField = biomolOp.getField('id')! + const mat_1_1Field = biomolOp.getField('matrix[1][1]')! + const mat_1_2Field = biomolOp.getField('matrix[1][2]')! + const mat_1_3Field = biomolOp.getField('matrix[1][3]')! + const mat_2_1Field = biomolOp.getField('matrix[2][1]')! + const mat_2_2Field = biomolOp.getField('matrix[2][2]')! + const mat_2_3Field = biomolOp.getField('matrix[2][3]')! + const mat_3_1Field = biomolOp.getField('matrix[3][1]')! + const mat_3_2Field = biomolOp.getField('matrix[3][2]')! + const mat_3_3Field = biomolOp.getField('matrix[3][3]')! + const vec1Field = biomolOp.getField('vector[1]')! + const vec2Field = biomolOp.getField('vector[2]')! + const vec3Field = biomolOp.getField('vector[3]')! + + + for (let i = 0; i < biomolOp.rowCount; i ++) { + const m = new Matrix4() + const elms = m.elements + + elms[ 0 ] = mat_1_1Field.float(i) + elms[ 1 ] = mat_1_2Field.float(i) + elms[ 2 ] = mat_1_3Field.float(i) + + elms[ 4 ] = mat_2_1Field.float(i) + elms[ 5 ] = mat_2_2Field.float(i) + elms[ 6 ] = mat_2_3Field.float(i) + + elms[ 8 ] = mat_3_1Field.float(i) + elms[ 9 ] = mat_3_2Field.float(i) + elms[ 10 ] = mat_3_3Field.float(i) + + elms[ 3 ] = vec1Field.float(i) + elms[ 7 ] = vec2Field.float(i) + elms[ 11 ] = vec3Field.float(i) + + m.transpose() + + operDict[ idField.str(i) ] = m + } + } + + if (cif.pdbx_struct_assembly_gen) { + const gen = cif.pdbx_struct_assembly_gen + + const getMatrixDict = function (expr: string) { + const matDict: {[k: string]: Matrix4} = {} + + const l = expr.replace(/[()']/g, '').split(',') + + l.forEach(function (e) { + if (e.includes('-')) { + var es = e.split('-') + + var j = parseInt(es[ 0 ]) + var m = parseInt(es[ 1 ]) + + for (; j <= m; ++j) { + matDict[ j ] = operDict[ j ] + } + } else { + matDict[ e ] = operDict[ e ] + } + }) + + return matDict + } + + const assemblyIdField = gen.getField('assembly_id')! + const operExpressionField = gen.getField('oper_expression')! + const asymIds = gen.getField('asym_id_list')! + + for (let i = 0; i < gen.rowCount; i++) { + const id = assemblyIdField.int(i) + let md:{[k: string]: Matrix4} = {} + let oe = operExpressionField.str(i).replace(/['"]\(|['"]/g, '') + + if (oe.includes(')(') || oe.indexOf('(') > 0) { + const [oe1, oe2] = oe.split('(') + + const md1 = getMatrixDict(oe1) + const md2 = getMatrixDict(oe2) + + Object.keys(md1).forEach(function (k1) { + Object.keys(md2).forEach(function (k2) { + const mat = new Matrix4() + + mat.multiplyMatrices(md1[ k1 ], md2[ k2 ]) + md[ k1 + 'x' + k2 ] = mat + }) + }) + } else { + md = getMatrixDict(oe) + } + + const matrixList = [] + for (let k in md) { + matrixList.push(md[ k ]) + } + + let name = '' + id + if (/^(0|[1-9][0-9]*)$/.test(name)) name = 'BU' + name + + const chainList = asymIds.str(i).split(',').map(ch => asymIdDict[ch]) + + if (biomolDict[ name ] === undefined) { + biomolDict[ name ] = new Assembly(name) + } + biomolDict[ name ].addPart(matrixList, chainList) + } + } + + // non-crystallographic symmetry operations + if (cif.struct_ncs_oper) { + const ncsOp = cif.struct_ncs_oper + + const ncsName = 'NCS' + biomolDict[ ncsName ] = new Assembly(ncsName) + const ncsPart = biomolDict[ ncsName ].addPart() + + const codeField = ncsOp.getField('code')! + const mat_1_1Field = ncsOp.getField('matrix[1][1]')! + const mat_1_2Field = ncsOp.getField('matrix[1][2]')! + const mat_1_3Field = ncsOp.getField('matrix[1][3]')! + const mat_2_1Field = ncsOp.getField('matrix[2][1]')! + const mat_2_2Field = ncsOp.getField('matrix[2][2]')! + const mat_2_3Field = ncsOp.getField('matrix[2][3]')! + const mat_3_1Field = ncsOp.getField('matrix[3][1]')! + const mat_3_2Field = ncsOp.getField('matrix[3][2]')! + const mat_3_3Field = ncsOp.getField('matrix[3][3]')! + const vec1Field = ncsOp.getField('vector[1]')! + const vec2Field = ncsOp.getField('vector[2]')! + const vec3Field = ncsOp.getField('vector[3]')! + + for (let i = 0; i < ncsOp.rowCount; i++) { + // ignore 'given' operators + if (codeField.str(i) === 'given') return + + const m = new Matrix4() + const elms = m.elements + + elms[ 0 ] = mat_1_1Field.float(i) + elms[ 1 ] = mat_1_2Field.float(i) + elms[ 2 ] = mat_1_3Field.float(i) + + elms[ 4 ] = mat_2_1Field.float(i) + elms[ 5 ] = mat_2_2Field.float(i) + elms[ 6 ] = mat_2_3Field.float(i) + + elms[ 8 ] = mat_3_1Field.float(i) + elms[ 9 ] = mat_3_2Field.float(i) + elms[ 10 ] = mat_3_3Field.float(i) + + elms[ 3 ] = vec1Field.float(i) + elms[ 7 ] = vec2Field.float(i) + elms[ 11 ] = vec3Field.float(i) + + m.transpose() + + ncsPart.matrixList.push(m) + } + + if (ncsPart.matrixList.length === 0) { + delete biomolDict[ ncsName ] + } + } + + // cell & symmetry + const unitcellDict: { + a?: number + b?: number + c?: number + alpha?: number + beta?: number + gamma?: number + spacegroup?: string + origx?: Matrix4 + scale?: Matrix4 + } = {} + + if (cif.cell) { + const cell = cif.cell + + const a = cell.getField('length_a')!.float(0) + const b = cell.getField('length_b')!.float(0) + const c = cell.getField('length_c')!.float(0) + + const box = new Float32Array(9) + box[ 0 ] = a + box[ 4 ] = b + box[ 8 ] = c + structure.boxes.push(box) + + unitcellDict.a = a + unitcellDict.b = b + unitcellDict.c = c + unitcellDict.alpha = cell.getField('angle_alpha')!.float(0) + unitcellDict.beta = cell.getField('angle_beta')!.float(0) + unitcellDict.gamma = cell.getField('angle_gamma')!.float(0) + } + + if (cif.symmetry) { + unitcellDict.spacegroup = trimQuotes( + cif.symmetry.getField('space_group_name_H-M')!.str(0) + ) + } + + // origx + const origx = new Matrix4() + + if (cif.database_PDB_matrix) { + const origxMat = cif.database_PDB_matrix + const origxElms = origx.elements + + const mat_1_1Field = origxMat.getField('matrix[1][1]')! + const mat_1_2Field = origxMat.getField('matrix[1][2]')! + const mat_1_3Field = origxMat.getField('matrix[1][3]')! + const mat_2_1Field = origxMat.getField('matrix[2][1]')! + const mat_2_2Field = origxMat.getField('matrix[2][2]')! + const mat_2_3Field = origxMat.getField('matrix[2][3]')! + const mat_3_1Field = origxMat.getField('matrix[3][1]')! + const mat_3_2Field = origxMat.getField('matrix[3][2]')! + const mat_3_3Field = origxMat.getField('matrix[3][3]')! + const vec1Field = origxMat.getField('vector[1]')! + const vec2Field = origxMat.getField('vector[2]')! + const vec3Field = origxMat.getField('vector[3]')! + + origxElms[ 0 ] = mat_1_1Field.float(0) + origxElms[ 1 ] = mat_1_2Field.float(0) + origxElms[ 2 ] = mat_1_3Field.float(0) + + origxElms[ 4 ] = mat_2_1Field.float(0) + origxElms[ 5 ] = mat_2_2Field.float(0) + origxElms[ 6 ] = mat_2_3Field.float(0) + + origxElms[ 8 ] = mat_3_1Field.float(0) + origxElms[ 9 ] = mat_3_2Field.float(0) + origxElms[ 10 ] = mat_3_3Field.float(0) + + origxElms[ 3 ] = vec1Field.float(0) + origxElms[ 7 ] = vec2Field.float(0) + origxElms[ 11 ] = vec3Field.float(0) + + origx.transpose() + + unitcellDict.origx = origx + } + + // scale + const scale = new Matrix4() + + if (cif.atom_sites) { + const scaleMat = cif.atom_sites + const scaleElms = scale.elements + + const mat_1_1Field = scaleMat.getField('fract_transf_matrix[1][1]')! + const mat_1_2Field = scaleMat.getField('fract_transf_matrix[1][2]')! + const mat_1_3Field = scaleMat.getField('fract_transf_matrix[1][3]')! + const mat_2_1Field = scaleMat.getField('fract_transf_matrix[2][1]')! + const mat_2_2Field = scaleMat.getField('fract_transf_matrix[2][2]')! + const mat_2_3Field = scaleMat.getField('fract_transf_matrix[2][3]')! + const mat_3_1Field = scaleMat.getField('fract_transf_matrix[3][1]')! + const mat_3_2Field = scaleMat.getField('fract_transf_matrix[3][2]')! + const mat_3_3Field = scaleMat.getField('fract_transf_matrix[3][3]')! + const vec1Field = scaleMat.getField('fract_transf_vector[1]')! + const vec2Field = scaleMat.getField('fract_transf_vector[2]')! + const vec3Field = scaleMat.getField('fract_transf_vector[3]')! + + scaleElms[ 0 ] = mat_1_1Field.float(0) + scaleElms[ 1 ] = mat_1_2Field.float(0) + scaleElms[ 2 ] = mat_1_3Field.float(0) + + scaleElms[ 4 ] = mat_2_1Field.float(0) + scaleElms[ 5 ] = mat_2_2Field.float(0) + scaleElms[ 6 ] = mat_2_3Field.float(0) + + scaleElms[ 8 ] = mat_3_1Field.float(0) + scaleElms[ 9 ] = mat_3_2Field.float(0) + scaleElms[ 10 ] = mat_3_3Field.float(0) + + scaleElms[ 3 ] = vec1Field.float(0) + scaleElms[ 7 ] = vec2Field.float(0) + scaleElms[ 11 ] = vec3Field.float(0) + + scale.transpose() + + unitcellDict.scale = scale + } + + if (unitcellDict.a !== undefined) { + structure.unitcell = new Unitcell(unitcellDict as UnitcellParams) + } else { + structure.unitcell = undefined + } +} + +function processConnections (cif: CifCategories, structure: Structure, asymIdDict: {[k: string]: string}) { + // add connections + const sc = cif.struct_conn + + if (sc) { + + const reDoubleQuote = /"/g + const ap1 = structure.getAtomProxy() + const ap2 = structure.getAtomProxy() + const atomIndicesCache: {[k: string]: Uint32Array|undefined} = {} + + const connTypeIdField = sc.getField('conn_type_id')! + const ptnr1SymmetryField = sc.getField('ptnr1_symmetry')! + const ptnr1InsCodeField = sc.getField('pdbx_ptnr1_PDB_ins_code')! + const ptnr1AltLocField = sc.getField('pdbx_ptnr1_label_alt_id')! + const ptnr1SeqIdField = sc.getField('ptnr1_auth_seq_id')! + const ptnr1AsymIdField = sc.getField('ptnr1_label_asym_id')! + const ptnr1AtomIdField = sc.getField('ptnr1_label_atom_id')! + const ptnr2SymmetryField = sc.getField('ptnr2_symmetry')! + const ptnr2InsCodeField = sc.getField('pdbx_ptnr2_PDB_ins_code')! + const ptnr2AltLocField = sc.getField('pdbx_ptnr2_label_alt_id')! + const ptnr2SeqIdField = sc.getField('ptnr2_auth_seq_id')! + const ptnr2AsymIdField = sc.getField('ptnr2_label_asym_id')! + const ptnr2AtomIdField = sc.getField('ptnr2_label_atom_id')! + const bondOrderField = sc.getField('pdbx_value_order')! + + + for (let i = 0, il = sc.rowCount; i < il; ++i) { + // ignore: + // hydrog - hydrogen bond + // mismat - mismatched base pairs + // saltbr - ionic interaction + + const connTypeId = connTypeIdField.str(i) + if (connTypeId === 'hydrog' || + connTypeId === 'mismat' || + connTypeId === 'saltbr') continue + + // ignore bonds between symmetry mates + if (ptnr1SymmetryField.str(i) !== '1_555' || + ptnr2SymmetryField.str(i) !== '1_555') continue + + // process: + // covale - covalent bond + // covale_base - + // covalent modification of a nucleotide base + // covale_phosphate - + // covalent modification of a nucleotide phosphate + // covale_sugar - + // covalent modification of a nucleotide sugar + // disulf - disulfide bridge + // metalc - metal coordination + // modres - covalent residue modification + + const inscode1 = ptnr1InsCodeField.str(i) + const altloc1 = ptnr1AltLocField.str(i) + const sele1 = ( + ptnr1SeqIdField + + (hasValue(inscode1) ? ('^' + inscode1) : '') + + ':' + asymIdDict[ ptnr1AsymIdField.str(i) ] + + '.' + ptnr1AtomIdField.str(i).replace(reDoubleQuote, '') + + (hasValue(altloc1) ? ('%' + altloc1) : '') + ) + let atomIndices1 = atomIndicesCache[ sele1 ] + if (!atomIndices1) { + const selection1 = new Selection(sele1) + if (selection1.selection.error) { + if (Debug) Log.warn('invalid selection for connection', sele1) + continue + } + atomIndices1 = structure.getAtomIndices(selection1) + atomIndicesCache[ sele1 ] = atomIndices1 + } + + const inscode2 = ptnr2InsCodeField.str(i) + const altloc2 = ptnr2AltLocField.str(i) + const sele2 = ( + ptnr2SeqIdField + + (hasValue(inscode2) ? ('^' + inscode2) : '') + + ':' + asymIdDict[ ptnr2AsymIdField.str(i) ] + + '.' + ptnr2AtomIdField.str(i).replace(reDoubleQuote, '') + + (hasValue(altloc2) ? ('%' + altloc2) : '') + ) + let atomIndices2 = atomIndicesCache[ sele2 ] + if (!atomIndices2) { + const selection2 = new Selection(sele2) + if (selection2.selection.error) { + if (Debug) Log.warn('invalid selection for connection', sele2) + continue + } + atomIndices2 = structure.getAtomIndices(selection2) + atomIndicesCache[ sele2 ] = atomIndices2 + } + + // cases with more than one atom per selection + // - #altloc1 to #altloc2 + // - #model to #model + // - #altloc1 * #model to #altloc2 * #model + + var k = atomIndices1!.length + var l = atomIndices2!.length + + if (k > l) { + var tmpA = k + k = l + l = tmpA + var tmpB = atomIndices1 + atomIndices1 = atomIndices2 + atomIndices2 = tmpB + } + + // console.log( k, l ); + + if (k === 0 || l === 0) { + if (Debug) Log.warn('no atoms found for', sele1, sele2) + continue + } + + for (let j = 0; j < l; ++j) { + ap1.index = atomIndices1![ j % k ] + ap2.index = atomIndices2![ j ] + + if (ap1 && ap2) { + structure.bondStore.addBond( + ap1, ap2, getBondOrder(bondOrderField.str(i)) + ) + } else { + Log.log('atoms for connection not found') + } + } + } + } +} + +function processEntities (cif: CifCategories, structure: Structure, chainIndexDict: {[k: string]: Set}) { + if (cif.entity) { + const e = cif.entity + + const idField = e.getField('id')! + const descriptionField = e.getField('pdbx_description')! + const typeField = e.getField('type')! + const n = e.rowCount + for (let i = 0; i < n; ++i) { + const chainIndexList: number[] = Array.from(chainIndexDict[ idField.int(i) ]) + structure.entityList[ i ] = new Entity( + structure, i, descriptionField?.str(i), typeField.str(i) as EntityTypeString, chainIndexList + ) + } + } +} + +// + +class BinaryCifParser extends StructureParser { + get type () { return 'bcif' } + get isBinary () { return true} + + async _parse () { + // http://mmcif.wwpdb.org/ + + Log.time('CifParser._parse ' + this.name) + + const s = this.structure + const sb = this.structureBuilder + + // const firstModelOnly = this.firstModelOnly + // const asTrajectory = this.asTrajectory + // const cAlphaOnly = this.cAlphaOnly + + // const frames = s.frames + // let currentFrame: NumberArray + // let currentCoord: number + + + // + const data = CIF.parseBinary(this.streamer.data) + const parsed = await data.run() + if (parsed.isError) { + throw parsed; + } + + const models = parsed.result.blocks[0] + + const asymIdDict: {[k: string]: string} = {} + const chainIndexDict:{[k: string]: Set} = {} + + + // + + const atomMap = s.atomMap + const atomStore = s.atomStore + atomStore.resize(this.streamer.data.length / 100) + + // var idx = 0 + // var modelIdx = 0 + + + const atomSite = models.categories.atom_site + //@FIXME: this is wrong for multi models files + const numAtoms = atomSite.rowCount + + const getFieldAsFloat32 = (cat: CifCategory, field: string) => { + const cifField = cat.getField(field) + if (!cifField) { + return new Float32Array() + } + return cifField.toFloatArray({array: Float32Array}) as unknown as Float32Array + } + + atomStore.resize(numAtoms) + atomStore.x = getFieldAsFloat32(atomSite, 'Cartn_x') + atomStore.y = getFieldAsFloat32(atomSite, 'Cartn_y') + atomStore.z = getFieldAsFloat32(atomSite, 'Cartn_z') + atomStore.serial = atomSite.getField('id')!.toIntArray() as unknown as Int32Array + atomStore.bfactor = getFieldAsFloat32(atomSite, 'B_iso_or_equiv') + atomStore.occupancy = getFieldAsFloat32(atomSite, 'occupancy') + atomStore.altloc = atomSite.getField('label_alt_id')!.toIntArray({array: Uint8Array}) as unknown as Uint8Array + + const atomnameField = atomSite.getField('label_atom_id') + const elementField = atomSite.getField('type_symbol') + const resnameField = atomSite.getField('label_comp_id') + const resnoField = atomSite.fieldNames.includes('auth_seq_id') ? atomSite.getField('auth_seq_id') : atomSite.getField('label_seq_id') + const inscodeField = atomSite.getField('pdbx_PDB_ins_code') + const chainnameField = atomSite.getField('auth_asym_id') + const chainidField = atomSite.getField('label_asym_id') + const heteroField = atomSite.getField('group_PDB') + const modelNumField = atomSite.getField('pdbx_PDB_model_num') + const entityIdField = atomSite.getField('label_entity_id') + + for (let row = 0; row < numAtoms; row ++) { + const modelNum = modelNumField?.int(row) ?? 1 + const chainname = chainnameField?.str(row) ?? '' + const chainid = chainidField?.str(row) ?? '' + const resname = resnameField?.str(row) ?? '' + const resno = resnoField?.int(row) ?? 0 + const hetero = heteroField?.str(row)[0] === 'H' + const inscode = inscodeField?.str(row) ?? '' + const entityId = entityIdField?.int(row) ?? 1 + + atomStore.atomTypeId[ row ] = atomMap.add(atomnameField?.str(row) || '', elementField?.str(row)) + sb.addAtom(modelNum - 1, chainname, chainid, resname, resno, hetero, undefined, inscode) + + // chainname mapping: label_asym_id -> auth_asym_id + asymIdDict[ chainid ] = chainname + + // entity mapping: chainIndex -> label_entity_id + if (!chainIndexDict[ entityId ]) { + chainIndexDict[ entityId ] = new Set() + } + chainIndexDict[ entityId ].add(s.chainStore.count - 1) + + } + + + if ('chem_comp' in models.categories + && 'chem_comp_atom' in models.categories + && !('struct' in models.categories) + ) { + //@FIXME + parseChemComp(models, s, sb) + sb.finalize() + s.finalizeAtoms() + s.finalizeBonds() + assignResidueTypeBonds(s) + } else if ('atom_site_type_symbol' in models.categories && 'atom_site_label' in models.categories && 'atom_site_fract_x' in models.categories) { + //@FIXME + parseCore(models, s, sb) + sb.finalize() + s.finalizeAtoms() + calculateBonds(s) + s.finalizeBonds() + // assignResidueTypeBonds( s ); + } else { + const secStruct = processSecondaryStructure(models.categories, s, asymIdDict) + processSymmetry(models.categories, s, asymIdDict) + processConnections(models.categories, s, asymIdDict) + processEntities(models.categories, s, chainIndexDict) + + let field: CifField | undefined + let valData: string | number | undefined + + if (field = models.categories.struct?.getField('title')) { + if (valData = field.str(0)) s.title = valData + } + if (field = models.categories.entry?.getField('id')) { + if (valData = field.str(0)) s.id = valData + } + + // structure header (mimicking biojava) + if (models.categories.pdbx_audit_revision_history) { + if (field = models.categories.pdbx_audit_revision_history?.getField('revision_date')) { + for (let i = 0; i < field.rowCount; i++) { + if (valData = field.str(i)) { + s.header.releaseDate = valData + break + } + } + } + if (field = models.categories.pdbx_database_status?.getField('recvd_initial_deposition_date')) { + for (let i = 0; i < field.rowCount; i++) { + if (valData = field.str(i)) { + s.header.depositionDate = valData + break + } + } + } + } else if (models.categories.database_PDB_rev) { + if (field = models.categories.database_PDB_rev?.getField('date')) { + for (let i = 0; i < field.rowCount; i++) { + if (valData = field.str(i)) { + s.header.releaseDate = valData + break + } + } + } + if (field = models.categories.database_PDB_rev?.getField('date_original')) { + for (let i = 0; i < field.rowCount; i++) { + if (valData = field.str(i)) { + s.header.depositionDate = valData + break + } + } + } + } + + if (field = models.categories.reflns?.getField('d_resolution_high') ?? models.categories.refine?.getField('ls_d_res_high')) { + if (Number.isFinite(valData = field.float(0))) { + s.header.resolution = valData + } + } + + if ( field = models.categories.refine?.getField('ls_R_factor_R_free')) { + if (Number.isFinite(valData = field.float(0))) { + s.header.rFree = valData + } + } + + if ( field = models.categories.refine?.getField('ls_R_factor_R_work')) { + if (Number.isFinite(valData = field.float(0))) { + s.header.rFree = valData + } + } + + if ( field = models.categories.exptl?.getField('method')) { + s.header.experimentalMethods = field.toStringArray().slice() + } + + sb.finalize() + s.finalizeAtoms() + calculateBonds(s) + s.finalizeBonds() + + if (!secStruct) { + calculateSecondaryStructure(s) + } else { + assignSecondaryStructure(s, secStruct) + } + buildUnitcellAssembly(s) + + s.extraData.cif = models + } + + if (Debug) Log.timeEnd('CifParser._parse ' + this.name) + } +} + +ParserRegistry.add('bcif', BinaryCifParser) +console.log('added ') + +export default BinaryCifParser From d22fde3c6e62704360b6b0d1251c629fb5e222d4 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Thu, 25 Apr 2024 16:08:34 -0400 Subject: [PATCH 05/29] Implement core and chem_comp schema --- src/ngl.ts | 3 +- src/parser/bcif-parser.ts | 352 +++++++++++++++++++------------------- 2 files changed, 180 insertions(+), 175 deletions(-) diff --git a/src/ngl.ts b/src/ngl.ts index 52fe8512f..eee882bad 100644 --- a/src/ngl.ts +++ b/src/ngl.ts @@ -128,7 +128,8 @@ import WidelineBuffer from './buffer/wideline-buffer' // -import './parser/cif-parser' +import './parser/bcif-parser' +// import './parser/cif-parser' import './parser/gro-parser' import './parser/mmtf-parser' import './parser/mol2-parser' diff --git a/src/parser/bcif-parser.ts b/src/parser/bcif-parser.ts index 9a77dfb44..85d4b0a3d 100644 --- a/src/parser/bcif-parser.ts +++ b/src/parser/bcif-parser.ts @@ -5,7 +5,7 @@ */ import { Vector3, Matrix4 } from 'three' -import { CIF, CifCategories, CifCategory, CifField } from 'molstar/lib/mol-io/reader/cif' +import { CIF, CifBlock, CifCategories, CifCategory, CifField } from 'molstar/lib/mol-io/reader/cif' import { Debug, Log, ParserRegistry } from '../globals' import StructureParser from './structure-parser' @@ -21,12 +21,8 @@ import { import { Structure } from '../ngl'; import StructureBuilder from '../structure/structure-builder'; -const reDoubleQuote = /"/g -const reTrimQuotes = /^['"]+|['"]+$/g const reAtomSymbol = /^\D{1,2}/ // atom symbol in atom_site_label -interface Cif {[k: string]: any} - function trimQuotes (str: string) { if (str && str[0] === str[ str.length - 1 ] && (str[0] === "'" || str[0] === '"')) { return str.substring(1, str.length - 1) @@ -35,14 +31,6 @@ function trimQuotes (str: string) { } } -function ensureArray (dict: {[k: string]: any[]}, field: string) { - if (!Array.isArray(dict[ field ])) { - Object.keys(dict).forEach(function (key) { - dict[ key ] = [ dict[ key ] ] - }) - } -} - function hasValue (d: string) { return d !== '?' } @@ -62,88 +50,86 @@ function getBondOrder (valueOrder: string) { return 0 } -function parseChemComp (cif: Cif, structure: Structure, structureBuilder: StructureBuilder) { +function parseChemComp (cif: CifCategories, structure: Structure, structureBuilder: StructureBuilder) { const atomStore = structure.atomStore const atomMap = structure.atomMap - let i, n + let i: number, n: number const cc = cif.chem_comp const cca = cif.chem_comp_atom const ccb = cif.chem_comp_bond + let field: CifField | undefined if (cc) { - if (cc.name) { - structure.title = cc.name.trim().replace(reTrimQuotes, '') + if (field = cc.getField('name')) { + structure.title = field.str(0) } - if (cc.id) { - structure.id = cc.id.trim().replace(reTrimQuotes, '') + if (field = cc.getField('id')) { + structure.id = field.str(0) } } - var atomnameDict: {[k: string]: number} = {} + const atomnameDict: {[k: string]: number} = {} if (cca) { - ensureArray(cca, 'comp_id') - - var atomname, element, resname, resno - n = cca.comp_id.length - - for (i = 0; i < n; ++i) { - atomStore.growIfFull() - - atomname = cca.atom_id[ i ].replace(reDoubleQuote, '') - element = cca.type_symbol[ i ] - - atomnameDict[ atomname ] = i - atomStore.atomTypeId[ i ] = atomMap.add(atomname, element) - - atomStore.x[ i ] = cca.model_Cartn_x[ i ] - atomStore.y[ i ] = cca.model_Cartn_y[ i ] - atomStore.z[ i ] = cca.model_Cartn_z[ i ] - atomStore.serial[ i ] = i - - resname = cca.pdbx_component_comp_id[ i ] - resno = cca.pdbx_residue_numbering ? cca.pdbx_residue_numbering[ i ] : 1 - - structureBuilder.addAtom(0, '', '', resname, resno, true) - } - - for (i = 0; i < n; ++i) { - var j = i + n - - atomStore.growIfFull() - atomname = cca.atom_id[ i ].replace(reDoubleQuote, '') - element = cca.type_symbol[ i ] - - atomStore.atomTypeId[ j ] = atomMap.add(atomname, element) - - atomStore.x[ j ] = cca.pdbx_model_Cartn_x_ideal[ i ] - atomStore.y[ j ] = cca.pdbx_model_Cartn_y_ideal[ i ] - atomStore.z[ j ] = cca.pdbx_model_Cartn_z_ideal[ i ] - atomStore.serial[ j ] = j - - resname = cca.pdbx_component_comp_id[ i ] - resno = cca.pdbx_residue_numbering ? cca.pdbx_residue_numbering[ i ] : 1 - - structureBuilder.addAtom(1, '', '', resname, resno, true) - } + let atomname, element, resname, resno + n = cca.rowCount + atomStore.resize(n * 2) + + const atomnameField = cca.getField('atom_id')! + const elementField = cca.getField('type_symbol')! + const resnameField = cca.getField('pdbx_component_comp_id')! + const resnoField = cca.getField('pdbx_residue_numbering'); + + [ + ['model_Cartn_x','model_Cartn_y','model_Cartn_z'], + ['pdbx_model_Cartn_x_ideal','pdbx_model_Cartn_y_ideal','pdbx_model_Cartn_z_ideal',] + ].forEach(([xFieldName, yFieldName, zFieldName], modelindex) => { + const xField = cca.getField(xFieldName)! + const yField = cca.getField(yFieldName)! + const zField = cca.getField(zFieldName)! + const atomOffset = modelindex * n + + for (let i = 0; i < n; ++i) { + const asindex = i + atomOffset + atomStore.growIfFull() + + atomname = atomnameField?.str(i) + element = elementField?.str(i) + + atomnameDict[ atomname ] = i + atomStore.atomTypeId[ asindex ] = atomMap.add(atomname, element) + + atomStore.x[ asindex ] = xField.float(i) + atomStore.y[ asindex ] = yField.float(i) + atomStore.z[ asindex ] = zField.float(i) + atomStore.serial[ asindex ] = i + + resname = resnameField.str(i) + resno = resnoField?.int(i) ?? 1 + + structureBuilder.addAtom(modelindex, '', '', resname, resno, true) + } + }) } if (cca && ccb) { - ensureArray(ccb, 'comp_id') + let atomname1, atomname2, bondOrder + n = ccb.rowCount + const na = cca.rowCount - var atomname1, atomname2, bondOrder - n = ccb.comp_id.length - var na = cca.comp_id.length + const ap1 = structure.getAtomProxy() + const ap2 = structure.getAtomProxy() - var ap1 = structure.getAtomProxy() - var ap2 = structure.getAtomProxy() + const atomname1Field = ccb.getField('atom_id_1')! + const atomname2Field = ccb.getField('atom_id_2')! + const bondOrderField = ccb.getField('value_order')! for (i = 0; i < n; ++i) { - atomname1 = ccb.atom_id_1[ i ].replace(reDoubleQuote, '') - atomname2 = ccb.atom_id_2[ i ].replace(reDoubleQuote, '') - bondOrder = getBondOrder(ccb.value_order[ i ]) + atomname1 = atomname1Field.str(i) + atomname2 = atomname2Field.str(i) + bondOrder = getBondOrder(bondOrderField.str(i)) ap1.index = atomnameDict[ atomname1 ] ap2.index = atomnameDict[ atomname2 ] @@ -158,36 +144,46 @@ function parseChemComp (cif: Cif, structure: Structure, structureBuilder: Struct } } -function parseCore (cif: Cif, structure: Structure, structureBuilder: StructureBuilder) { +function parseCore (cif: CifBlock, structure: Structure, structureBuilder: StructureBuilder) { var atomStore = structure.atomStore var atomMap = structure.atomMap - if (cif.data) { - structure.id = cif.data - structure.name = cif.data + if (cif.header) { + structure.id = cif.header + structure.name = cif.header } + structure.unitcell = new Unitcell({ - a: parseFloat(cif.cell_length_a), - b: parseFloat(cif.cell_length_b), - c: parseFloat(cif.cell_length_c), - alpha: parseFloat(cif.cell_angle_alpha), - beta: parseFloat(cif.cell_angle_beta), - gamma: parseFloat(cif.cell_angle_gamma), - spacegroup: trimQuotes(cif['symmetry_space_group_name_H-M']) + a: cif.getField('cell_length_a')!.float(0), + b: cif.getField('cell_length_b')!.float(0), + c: cif.getField('cell_length_c')!.float(0), + alpha: cif.getField('cell_angle_alpha')!.float(0), + beta: cif.getField('cell_angle_beta')!.float(0), + gamma: cif.getField('cell_angle_gamma')!.float(0), + spacegroup: cif.getField('symmetry_space_group_name_H-M')!.str(0) }) const v = new Vector3() const c = new Vector3() - const n = cif.atom_site_type_symbol.length + + const typeSymbolField = cif.getField('atom_site_type_symbol') + if (!typeSymbolField) return; + + const n = typeSymbolField.rowCount ?? 0 + const atomnameField = cif.getField('atom_site_type_symbol')! + const fractXField = cif.getField('atom_site_fract_x')! + const fractYField = cif.getField('atom_site_fract_y')! + const fractZField = cif.getField('atom_site_fract_z')! + const occField = cif.getField('atom_site_occupancy') const typeSymbolMap: Record = {} for (let i = 0; i < n; ++i) { atomStore.growIfFull() - const atomname = cif.atom_site_label[ i ] - const typeSymbol = cif.atom_site_type_symbol[ i ] + const atomname = atomnameField.str(i) + const typeSymbol = typeSymbolField!.str(i) // typeSymbol can be like `Al2.5+`. Retain element symbol only. let element = typeSymbolMap[typeSymbol] @@ -199,9 +195,9 @@ function parseCore (cif: Cif, structure: Structure, structureBuilder: StructureB atomStore.atomTypeId[ i ] = atomMap.add(atomname, element) v.set( - cif.atom_site_fract_x[ i ], - cif.atom_site_fract_y[ i ], - cif.atom_site_fract_z[ i ] + fractXField.float(i), + fractYField.float(i), + fractZField.float(i) ) v.applyMatrix4(structure.unitcell.fracToCart) c.add(v) @@ -209,8 +205,8 @@ function parseCore (cif: Cif, structure: Structure, structureBuilder: StructureB atomStore.x[ i ] = v.x atomStore.y[ i ] = v.y atomStore.z[ i ] = v.z - if (cif.atom_site_occupancy) { - atomStore.occupancy[ i ] = parseFloat(cif.atom_site_occupancy[ i ]) + if (occField) { + atomStore.occupancy[ i ] = occField.float(i) } atomStore.serial[ i ] = i @@ -288,7 +284,6 @@ function processSecondaryStructure (cif: CifCategories, structure: Structure, as // get helices const sc = cif.struct_conf - debugger if (sc?.fieldNames.includes('pdbx_PDB_helix_class')) { const begIcodeField = sc.getField('pdbx_beg_PDB_ins_code') @@ -808,9 +803,9 @@ function processEntities (cif: CifCategories, structure: Structure, chainIndexDi // -class BinaryCifParser extends StructureParser { - get type () { return 'bcif' } - get isBinary () { return true} +class CifParser extends StructureParser { + get type () { return 'cif' } + get isBinary () { return false} async _parse () { // http://mmcif.wwpdb.org/ @@ -830,104 +825,107 @@ class BinaryCifParser extends StructureParser { // - const data = CIF.parseBinary(this.streamer.data) + const data = this.isBinary ? CIF.parseBinary(this.streamer.data) : CIF.parseText(this.streamer.data) const parsed = await data.run() if (parsed.isError) { throw parsed; } const models = parsed.result.blocks[0] - - const asymIdDict: {[k: string]: string} = {} - const chainIndexDict:{[k: string]: Set} = {} - - - // - - const atomMap = s.atomMap - const atomStore = s.atomStore - atomStore.resize(this.streamer.data.length / 100) - - // var idx = 0 - // var modelIdx = 0 - - - const atomSite = models.categories.atom_site - //@FIXME: this is wrong for multi models files - const numAtoms = atomSite.rowCount - - const getFieldAsFloat32 = (cat: CifCategory, field: string) => { - const cifField = cat.getField(field) - if (!cifField) { - return new Float32Array() - } - return cifField.toFloatArray({array: Float32Array}) as unknown as Float32Array - } - - atomStore.resize(numAtoms) - atomStore.x = getFieldAsFloat32(atomSite, 'Cartn_x') - atomStore.y = getFieldAsFloat32(atomSite, 'Cartn_y') - atomStore.z = getFieldAsFloat32(atomSite, 'Cartn_z') - atomStore.serial = atomSite.getField('id')!.toIntArray() as unknown as Int32Array - atomStore.bfactor = getFieldAsFloat32(atomSite, 'B_iso_or_equiv') - atomStore.occupancy = getFieldAsFloat32(atomSite, 'occupancy') - atomStore.altloc = atomSite.getField('label_alt_id')!.toIntArray({array: Uint8Array}) as unknown as Uint8Array - - const atomnameField = atomSite.getField('label_atom_id') - const elementField = atomSite.getField('type_symbol') - const resnameField = atomSite.getField('label_comp_id') - const resnoField = atomSite.fieldNames.includes('auth_seq_id') ? atomSite.getField('auth_seq_id') : atomSite.getField('label_seq_id') - const inscodeField = atomSite.getField('pdbx_PDB_ins_code') - const chainnameField = atomSite.getField('auth_asym_id') - const chainidField = atomSite.getField('label_asym_id') - const heteroField = atomSite.getField('group_PDB') - const modelNumField = atomSite.getField('pdbx_PDB_model_num') - const entityIdField = atomSite.getField('label_entity_id') - - for (let row = 0; row < numAtoms; row ++) { - const modelNum = modelNumField?.int(row) ?? 1 - const chainname = chainnameField?.str(row) ?? '' - const chainid = chainidField?.str(row) ?? '' - const resname = resnameField?.str(row) ?? '' - const resno = resnoField?.int(row) ?? 0 - const hetero = heteroField?.str(row)[0] === 'H' - const inscode = inscodeField?.str(row) ?? '' - const entityId = entityIdField?.int(row) ?? 1 - - atomStore.atomTypeId[ row ] = atomMap.add(atomnameField?.str(row) || '', elementField?.str(row)) - sb.addAtom(modelNum - 1, chainname, chainid, resname, resno, hetero, undefined, inscode) - - // chainname mapping: label_asym_id -> auth_asym_id - asymIdDict[ chainid ] = chainname - - // entity mapping: chainIndex -> label_entity_id - if (!chainIndexDict[ entityId ]) { - chainIndexDict[ entityId ] = new Set() - } - chainIndexDict[ entityId ].add(s.chainStore.count - 1) - - } - + // PDB chemcomp dictionary schema + // (This is how the PDB dictionary for ligands is distributed) if ('chem_comp' in models.categories && 'chem_comp_atom' in models.categories && !('struct' in models.categories) ) { - //@FIXME - parseChemComp(models, s, sb) + parseChemComp(models.categories, s, sb) sb.finalize() s.finalizeAtoms() s.finalizeBonds() assignResidueTypeBonds(s) - } else if ('atom_site_type_symbol' in models.categories && 'atom_site_label' in models.categories && 'atom_site_fract_x' in models.categories) { - //@FIXME + } + // IUCr core CIF schema + // (This format is used in IUCr publications, or databases such as COD) + else if ('atom_site_type_symbol' in models.categories && 'atom_site_label' in models.categories && 'atom_site_fract_x' in models.categories) { parseCore(models, s, sb) sb.finalize() s.finalizeAtoms() calculateBonds(s) s.finalizeBonds() // assignResidueTypeBonds( s ); - } else { + } + // PDBx/mmCIF schema + // (Preferred format from wwPDB for macromolecular data. PDBe also distributes + // "Updated mmCif files" that notably contain intra-residue connectivities - chem_comp_bond records -) + else { + const asymIdDict: {[k: string]: string} = {} + const chainIndexDict:{[k: string]: Set} = {} + const atomMap = s.atomMap + const atomStore = s.atomStore + atomStore.resize(this.streamer.data.length / 100) + + //@TODO: handle multi models files + // var idx = 0 + // var modelIdx = 0 + + + const atomSite = models.categories.atom_site + //@FIXME: this is wrong for multi models files + const numAtoms = atomSite.rowCount + + const getFieldAsFloat32 = (cat: CifCategory, field: string) => { + const cifField = cat.getField(field) + if (!cifField) { + return new Float32Array() + } + return cifField.toFloatArray({array: Float32Array}) as unknown as Float32Array + } + + atomStore.resize(numAtoms) + atomStore.x = getFieldAsFloat32(atomSite, 'Cartn_x') + atomStore.y = getFieldAsFloat32(atomSite, 'Cartn_y') + atomStore.z = getFieldAsFloat32(atomSite, 'Cartn_z') + atomStore.serial = atomSite.getField('id')!.toIntArray() as unknown as Int32Array + atomStore.bfactor = getFieldAsFloat32(atomSite, 'B_iso_or_equiv') + atomStore.occupancy = getFieldAsFloat32(atomSite, 'occupancy') + atomStore.altloc = atomSite.getField('label_alt_id')!.toIntArray({array: Uint8Array}) as unknown as Uint8Array + + const atomnameField = atomSite.getField('label_atom_id') + const elementField = atomSite.getField('type_symbol') + const resnameField = atomSite.getField('label_comp_id') + const resnoField = atomSite.fieldNames.includes('auth_seq_id') ? atomSite.getField('auth_seq_id') : atomSite.getField('label_seq_id') + const inscodeField = atomSite.getField('pdbx_PDB_ins_code') + const chainnameField = atomSite.getField('auth_asym_id') + const chainidField = atomSite.getField('label_asym_id') + const heteroField = atomSite.getField('group_PDB') + const modelNumField = atomSite.getField('pdbx_PDB_model_num') + const entityIdField = atomSite.getField('label_entity_id') + + for (let row = 0; row < numAtoms; row ++) { + const modelNum = modelNumField?.int(row) ?? 1 + const chainname = chainnameField?.str(row) ?? '' + const chainid = chainidField?.str(row) ?? '' + const resname = resnameField?.str(row) ?? '' + const resno = resnoField?.int(row) ?? 0 + const hetero = heteroField?.str(row)[0] === 'H' + const inscode = inscodeField?.str(row) ?? '' + const entityId = entityIdField?.int(row) ?? 1 + + atomStore.atomTypeId[ row ] = atomMap.add(atomnameField?.str(row) || '', elementField?.str(row)) + sb.addAtom(modelNum - 1, chainname, chainid, resname, resno, hetero, undefined, inscode) + + // chainname mapping: label_asym_id -> auth_asym_id + asymIdDict[ chainid ] = chainname + + // entity mapping: chainIndex -> label_entity_id + if (!chainIndexDict[ entityId ]) { + chainIndexDict[ entityId ] = new Set() + } + chainIndexDict[ entityId ].add(s.chainStore.count - 1) + + } + const secStruct = processSecondaryStructure(models.categories, s, asymIdDict) processSymmetry(models.categories, s, asymIdDict) processConnections(models.categories, s, asymIdDict) @@ -1021,7 +1019,13 @@ class BinaryCifParser extends StructureParser { } } +class BinaryCifParser extends CifParser { + get type () { return 'bcif' } + get isBinary () { return true} +} + ParserRegistry.add('bcif', BinaryCifParser) -console.log('added ') +ParserRegistry.add('cif', CifParser) +ParserRegistry.add('mmcif', CifParser) export default BinaryCifParser From 7cc517759cd9420e203b9a1da035944ca142fe12 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Thu, 25 Apr 2024 19:05:49 -0400 Subject: [PATCH 06/29] Use DSSP codes from struct_conf for alpha fold ss assignation mmCif files use the struct_conf table to define the alpha helices whereas the sheets are defined in the struct_sheet_range table. Alphafold modelCif files contain every DSSP assignation in the struct_conf table using DSSP mmcif codes (such as `TURN_TY1_P1`) --- src/parser/bcif-parser.ts | 55 ++++++++++++++++++++++++++++++++++++++- 1 file changed, 54 insertions(+), 1 deletion(-) diff --git a/src/parser/bcif-parser.ts b/src/parser/bcif-parser.ts index 85d4b0a3d..39bf0df3c 100644 --- a/src/parser/bcif-parser.ts +++ b/src/parser/bcif-parser.ts @@ -23,6 +23,18 @@ import StructureBuilder from '../structure/structure-builder'; const reAtomSymbol = /^\D{1,2}/ // atom symbol in atom_site_label +// source: dssp man page +const cif2dssp = { + HELX_RH_AL_P: 'h', // Alpha helix + STRN: 'e', // Strand. Note Betabridge has the same mmcif code and is encoded with 'e' too instead of 'b'. + HELX_RH_3T_P: 'g', // Helix 3-10 + HELX_RH_PI_P: 'i', // Pi Helix (5 turn) + HELX_LH_PP_P: 'e', // Left handed polyproline Helix. Note, should be 'p', but encoded 'h' for consistency with PDB parsing + TURN_TY1_P: 't', // Hydrogen bonded turn + BEND: 's', // Bend + OTHER: ' ', // Coil +} + function trimQuotes (str: string) { if (str && str[0] === str[ str.length - 1 ] && (str[0] === "'" || str[0] === '"')) { return str.substring(1, str.length - 1) @@ -311,11 +323,52 @@ function processSecondaryStructure (cif: CifCategories, structure: Structure, as } } } + // AlphaFold mmCifs have their secondary structures assigned from DSSP + // entirely defined in the `struct_conf` category + else if (sc?.fieldNames.includes('conf_type_id')) { + const conftypeField = sc.getField('conf_type_id')! + const begIcodeField = sc.getField('pdbx_beg_PDB_ins_code') + const endIcodeField = sc.getField('pdbx_end_PDB_ins_code') + const begAsymIdField = sc.getField('beg_label_asym_id') + const endAsymIdField = sc.getField('end_label_asym_id') + const begSeqIdField = sc.getField('beg_auth_seq_id') + const endSeqIdField = sc.getField('end_auth_seq_id') + let dsspcode: string + + for (i = 0, il = sc.rowCount; i < il; ++i) { + const conftype = conftypeField.str(i) as keyof typeof cif2dssp + if (dsspcode = cif2dssp[conftype]) { + begIcode = begIcodeField?.str(i) ?? '' + endIcode = endIcodeField?.str(i) ?? '' + + if (dsspcode === 'h' || dsspcode === 'g' || dsspcode === 'i') { + helices.push([ + asymIdDict[ begAsymIdField!.str(i) ], + begSeqIdField!.int(i), + begIcode, + asymIdDict[ endAsymIdField!.str(i) ], + endSeqIdField!.int(i), + endIcode, + dsspcode.charCodeAt(0) + ]) + } else if (dsspcode === 'e') { + sheets.push([ + asymIdDict[ begAsymIdField!.str(i) ], + begSeqIdField!.int(i), + begIcode, + asymIdDict[ endAsymIdField!.str(i) ], + endSeqIdField!.int(i), + endIcode + ]) + } + } + } + } // get sheets const ssr = cif.struct_sheet_range - if (ssr) { + if (ssr && sheets.length === 0) { const begIcodeField = ssr.getField('pdbx_beg_PDB_ins_code') const endIcodeField = ssr.getField('pdbx_end_PDB_ins_code') const begAsymIdField = ssr.getField('beg_label_asym_id') From 0a98d4c09c4380e843ebafe698c6043336508fde Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Fri, 26 Apr 2024 13:49:12 -0400 Subject: [PATCH 07/29] Handle `asTrajectory` and `firstModelOnly` flags --- src/parser/bcif-parser.ts | 80 ++++++++++++++++++++++++++------------- 1 file changed, 54 insertions(+), 26 deletions(-) diff --git a/src/parser/bcif-parser.ts b/src/parser/bcif-parser.ts index 39bf0df3c..a635bd7f2 100644 --- a/src/parser/bcif-parser.ts +++ b/src/parser/bcif-parser.ts @@ -20,6 +20,7 @@ import { } from '../structure/structure-utils' import { Structure } from '../ngl'; import StructureBuilder from '../structure/structure-builder'; +import { NumberArray } from '../types' const reAtomSymbol = /^\D{1,2}/ // atom symbol in atom_site_label @@ -868,13 +869,14 @@ class CifParser extends StructureParser { const s = this.structure const sb = this.structureBuilder - // const firstModelOnly = this.firstModelOnly - // const asTrajectory = this.asTrajectory - // const cAlphaOnly = this.cAlphaOnly + const firstModelOnly = this.firstModelOnly + const asTrajectory = this.asTrajectory + //@TODO add back the cAlphaOnly property + //const cAlphaOnly = this.cAlphaOnly - // const frames = s.frames - // let currentFrame: NumberArray - // let currentCoord: number + const frames = s.frames + let currentFrame: NumberArray + let currentCoord: number // @@ -916,44 +918,49 @@ class CifParser extends StructureParser { const chainIndexDict:{[k: string]: Set} = {} const atomMap = s.atomMap const atomStore = s.atomStore - atomStore.resize(this.streamer.data.length / 100) - - //@TODO: handle multi models files - // var idx = 0 - // var modelIdx = 0 - const atomSite = models.categories.atom_site - //@FIXME: this is wrong for multi models files - const numAtoms = atomSite.rowCount + let numAtoms = atomSite.rowCount + const modelNumField = atomSite.getField('pdbx_PDB_model_num') + const hasSingleModel = modelNumField?.areValuesEqual(0, numAtoms - 1) ?? true + + if (!hasSingleModel && (asTrajectory || firstModelOnly)) { + const firstModel = modelNumField!.int(0) + for (let i = 0 ; i < numAtoms; i++) { + if (modelNumField!.int(i) > firstModel) { + numAtoms = i + break; + } + } + } - const getFieldAsFloat32 = (cat: CifCategory, field: string) => { + const getFieldAsFloat32 = (cat: CifCategory, field: string, endAtom: number) => { const cifField = cat.getField(field) if (!cifField) { - return new Float32Array() + return new Float32Array(endAtom) } - return cifField.toFloatArray({array: Float32Array}) as unknown as Float32Array + return cifField.toFloatArray({array: Float32Array, start:0, end: endAtom}) as unknown as Float32Array } atomStore.resize(numAtoms) - atomStore.x = getFieldAsFloat32(atomSite, 'Cartn_x') - atomStore.y = getFieldAsFloat32(atomSite, 'Cartn_y') - atomStore.z = getFieldAsFloat32(atomSite, 'Cartn_z') - atomStore.serial = atomSite.getField('id')!.toIntArray() as unknown as Int32Array - atomStore.bfactor = getFieldAsFloat32(atomSite, 'B_iso_or_equiv') - atomStore.occupancy = getFieldAsFloat32(atomSite, 'occupancy') - atomStore.altloc = atomSite.getField('label_alt_id')!.toIntArray({array: Uint8Array}) as unknown as Uint8Array + atomStore.x = getFieldAsFloat32(atomSite, 'Cartn_x', numAtoms) + atomStore.y = getFieldAsFloat32(atomSite, 'Cartn_y', numAtoms) + atomStore.z = getFieldAsFloat32(atomSite, 'Cartn_z', numAtoms) + atomStore.serial = atomSite.getField('id')!.toIntArray({start: 0, end: numAtoms}) as unknown as Int32Array + atomStore.bfactor = getFieldAsFloat32(atomSite, 'B_iso_or_equiv', numAtoms) + atomStore.occupancy = getFieldAsFloat32(atomSite, 'occupancy', numAtoms) + atomStore.altloc = atomSite.getField('label_alt_id')!.toIntArray({array: Uint8Array, start: 0, end: numAtoms}) as unknown as Uint8Array const atomnameField = atomSite.getField('label_atom_id') const elementField = atomSite.getField('type_symbol') const resnameField = atomSite.getField('label_comp_id') - const resnoField = atomSite.fieldNames.includes('auth_seq_id') ? atomSite.getField('auth_seq_id') : atomSite.getField('label_seq_id') + const resnoField = atomSite.getField('auth_seq_id') ?? atomSite.getField('label_seq_id') const inscodeField = atomSite.getField('pdbx_PDB_ins_code') const chainnameField = atomSite.getField('auth_asym_id') const chainidField = atomSite.getField('label_asym_id') const heteroField = atomSite.getField('group_PDB') - const modelNumField = atomSite.getField('pdbx_PDB_model_num') const entityIdField = atomSite.getField('label_entity_id') + for (let row = 0; row < numAtoms; row ++) { const modelNum = modelNumField?.int(row) ?? 1 @@ -979,6 +986,27 @@ class CifParser extends StructureParser { } + if (asTrajectory) { + const nbFrames = (atomSite.rowCount / numAtoms) | 0 + const xField = atomSite.getField('Cartn_x')! + const yField = atomSite.getField('Cartn_y')! + const zField = atomSite.getField('Cartn_z')! + for (let f = 0; f < nbFrames; f ++) { + currentFrame = new Float32Array(numAtoms * 3); + const start = f * numAtoms + const end = start + numAtoms + currentCoord = 0 + for (let i = start; i < end; i++) { + currentFrame[ currentCoord + 0 ] = xField.float(i) + currentFrame[ currentCoord + 1 ] = yField.float(i) + currentFrame[ currentCoord + 2 ] = zField.float(i) + + currentCoord += 3 + } + frames.push(currentFrame) + } + } + const secStruct = processSecondaryStructure(models.categories, s, asymIdDict) processSymmetry(models.categories, s, asymIdDict) processConnections(models.categories, s, asymIdDict) From 8600fb37a34611cac97011df068c999b0c6ae316 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sat, 27 Apr 2024 11:46:33 -0400 Subject: [PATCH 08/29] Get connectivity from chem_comp_bond This table is available in "Updated mmcif files" distributed by PDBe. In this commit, the list of bonds defined for each residue is stored in a new dictionary in a ChemCompMap object. Bonds in the mmcif file are defined using atom names (e.g. CA), which need to be converted in indices in the atomList from a given residue type. The atomList contain list of indices of AtomTypes from the structure AtomMap. Given an atom index from the atomAlist, the AtomMap.get(idx) method returns an AtomType object that contains the atomname property. --- src/parser/bcif-parser.ts | 41 ++++++++++++++++- src/store/chemcomp-map.ts | 72 ++++++++++++++++++++++++++++++ src/structure/structure-builder.ts | 5 ++- src/structure/structure.ts | 3 ++ 4 files changed, 119 insertions(+), 2 deletions(-) create mode 100644 src/store/chemcomp-map.ts diff --git a/src/parser/bcif-parser.ts b/src/parser/bcif-parser.ts index a635bd7f2..37eedbe89 100644 --- a/src/parser/bcif-parser.ts +++ b/src/parser/bcif-parser.ts @@ -21,6 +21,7 @@ import { import { Structure } from '../ngl'; import StructureBuilder from '../structure/structure-builder'; import { NumberArray } from '../types' +import ChemCompMap from '../store/chemcomp-map' const reAtomSymbol = /^\D{1,2}/ // atom symbol in atom_site_label @@ -36,6 +37,18 @@ const cif2dssp = { OTHER: ' ', // Coil } +const valueOrder2bondOrder: Record = { + AROM: 1, // Same as in Mol2Parser and SdfParser + DELO: 2, + DIRECTED: 0, // Ignore + DOUB: 2, + PI: 0, // Ignore + POLY: 0, // Ignore + QUAD: 4, + SING: 1, + TRIP: 3 +} + function trimQuotes (str: string) { if (str && str[0] === str[ str.length - 1 ] && (str[0] === "'" || str[0] === '"')) { return str.substring(1, str.length - 1) @@ -919,6 +932,7 @@ class CifParser extends StructureParser { const atomMap = s.atomMap const atomStore = s.atomStore + // Find atom count (depending on asTrajectory and firstModelOnly flags) const atomSite = models.categories.atom_site let numAtoms = atomSite.rowCount const modelNumField = atomSite.getField('pdbx_PDB_model_num') @@ -934,6 +948,31 @@ class CifParser extends StructureParser { } } + // Collect chem_comp data for intra-residues connectivity if present + s.chemCompMap = new ChemCompMap(s) + const cc = models.categories.chem_comp + let resnameField = cc.getField('id')! + const ccTypeField = cc.getField('type')! + + for (let i = 0; i < cc.rowCount; i++) { + s.chemCompMap.add(resnameField.str(i), ccTypeField.str(i).toUpperCase()) + } + + // "Updated" mmcif files from PDBe also contain connectivity from PDB chemcomp dictionary + if (models.categoryNames.includes('chem_comp_bond')) { + const ccb = models.categories.chem_comp_bond + resnameField = ccb.getField('comp_id')! + const atom1Field = ccb.getField('atom_id_1')! + const atom2Field = ccb.getField('atom_id_2')! + const bondOrderField = ccb.getField('value_order')! + + for (let i = 0; i < ccb.rowCount; i++) { + const order = valueOrder2bondOrder[bondOrderField.str(i)] + if (!order) continue; + s.chemCompMap.addBond(resnameField.str(i), atom1Field.str(i), atom2Field.str(i), order) + } + } + const getFieldAsFloat32 = (cat: CifCategory, field: string, endAtom: number) => { const cifField = cat.getField(field) if (!cifField) { @@ -953,7 +992,7 @@ class CifParser extends StructureParser { const atomnameField = atomSite.getField('label_atom_id') const elementField = atomSite.getField('type_symbol') - const resnameField = atomSite.getField('label_comp_id') + resnameField = atomSite.getField('label_comp_id')! const resnoField = atomSite.getField('auth_seq_id') ?? atomSite.getField('label_seq_id') const inscodeField = atomSite.getField('pdbx_PDB_ins_code') const chainnameField = atomSite.getField('auth_asym_id') diff --git a/src/store/chemcomp-map.ts b/src/store/chemcomp-map.ts new file mode 100644 index 000000000..bd5ffe2d2 --- /dev/null +++ b/src/store/chemcomp-map.ts @@ -0,0 +1,72 @@ +/** + * @file ChemComp Map + * @author Paul Pillot + * @private + */ + +import Structure from "../structure/structure" +import { ResidueBonds } from "../structure/structure-utils" + +interface ChemCompBonds { + atom1: string[] + atom2: string[] + bondOrders: number[] +} + +class ChemCompMap { + dict: { [resname: string]: { chemCompType: string, bonds?: ChemCompBonds}} = {} + + constructor (readonly structure: Structure) { + this.structure = structure + } + + add (resname: string, chemCompType: string, bonds?: ChemCompBonds) { + this.dict[resname] = { chemCompType } + if (bonds) { + this.dict[resname].bonds = bonds + } + } + + addBond (resname: string, atom1: string, atom2: string, bondOrder: number) { + const d = this.dict[resname] + if (!d) return; + if (!d.bonds) { + d.bonds = {atom1: [], atom2: [], bondOrders: []} + } + const b = d.bonds + b.atom1.push(atom1) + b.atom2.push(atom2) + b.bondOrders.push(bondOrder) + } + + getBonds (resname: string, atomList: number[]): ResidueBonds | undefined { + const bonds = this.dict[resname]?.bonds + if (!bonds) return undefined + + const atomMap = this.structure.atomMap + const atomsToListindex = new Map(atomList.map((val, key) => [ atomMap.get(val)?.atomname, key ])) + + const atomIndices1: number[] = [] + const atomIndices2: number[] = [] + const bondOrders: number[] = [] + let a1 + let a2 + + for (let i = 0; i < bonds.atom1.length; i++ ) { + if ((a1 = atomsToListindex.get(bonds.atom1[i])) !== undefined + && (a2 = atomsToListindex.get(bonds.atom2[i])) !== undefined) { + atomIndices1.push(a1) + atomIndices2.push(a2) + bondOrders.push(bonds.bondOrders[i]) + } + } + + return { + atomIndices1, + atomIndices2, + bondOrders + } + } +} + +export default ChemCompMap diff --git a/src/structure/structure-builder.ts b/src/structure/structure-builder.ts index 157834929..de53037c3 100644 --- a/src/structure/structure-builder.ts +++ b/src/structure/structure-builder.ts @@ -28,6 +28,7 @@ class StructureBuilder { const atomStore = this.structure.atomStore const residueStore = this.structure.residueStore const residueMap = this.structure.residueMap + const cc = this.structure.chemCompMap?.dict[this.previousResname!] const count = residueStore.atomCount[ ri ] const offset = residueStore.atomOffset[ ri ] @@ -35,8 +36,10 @@ class StructureBuilder { for (let i = 0; i < count; ++i) { atomTypeIdList[ i ] = atomStore.atomTypeId[ offset + i ] } + const chemCompType = cc?.chemCompType + const bonds = cc ? this.structure.chemCompMap?.getBonds(this.previousResname!, atomTypeIdList) : undefined residueStore.residueTypeId[ ri ] = residueMap.add( - this.previousResname!, atomTypeIdList, this.previousHetero! // TODO + this.previousResname!, atomTypeIdList, this.previousHetero!, chemCompType, bonds ) } diff --git a/src/structure/structure.ts b/src/structure/structure.ts index 30a418242..c3a4d7968 100644 --- a/src/structure/structure.ts +++ b/src/structure/structure.ts @@ -44,6 +44,7 @@ import AtomProxy from '../proxy/atom-proxy' import ResidueProxy from '../proxy/residue-proxy' import ChainProxy from '../proxy/chain-proxy' import ModelProxy from '../proxy/model-proxy' +import ChemCompMap from '../store/chemcomp-map' interface Structure { signals: StructureSignals @@ -83,6 +84,7 @@ interface Structure { atomMap: AtomMap residueMap: ResidueMap + chemCompMap?: ChemCompMap bondHash?: BondHash spatialHash?: SpatialHash @@ -175,6 +177,7 @@ class Structure implements Structure{ this.atomMap = new AtomMap(this) this.residueMap = new ResidueMap(this) + this.chemCompMap = undefined this.bondHash = undefined this.spatialHash = undefined From 562bcee1fba200ded1eec864c22564a375d90cff Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sat, 27 Apr 2024 12:39:37 -0400 Subject: [PATCH 09/29] Update RCSB datasource to default to binary cif files --- src/datasource/rcsb-datasource.ts | 13 ++++++++++--- 1 file changed, 10 insertions(+), 3 deletions(-) diff --git a/src/datasource/rcsb-datasource.ts b/src/datasource/rcsb-datasource.ts index e5ac76b89..ff1082a57 100644 --- a/src/datasource/rcsb-datasource.ts +++ b/src/datasource/rcsb-datasource.ts @@ -13,6 +13,7 @@ const baseUrl = '//files.rcsb.org/download/' const mmtfBaseUrl = '//mmtf.rcsb.org/v1.0/' const mmtfFullUrl = mmtfBaseUrl + 'full/' const mmtfReducedUrl = mmtfBaseUrl + 'reduced/' +const bcifBaseUrl = '//models.rcsb.org/' class RcsbDatasource extends Datasource { getUrl (src: string) { @@ -20,23 +21,29 @@ class RcsbDatasource extends Datasource { // XXXX.pdb, XXXX.pdb.gz, XXXX.cif, XXXX.cif.gz, XXXX.mmtf, XXXX.bb.mmtf // XXXX defaults to XXXX.cif const info = getFileInfo(src) - const pdbid = info.name.substr(0, 4) + const pdbid = info.name.indexOf('_') > -1 ? info.name : info.name.substring(0, 4) // Allow extended pdb codes and alphafold codes let url if ([ 'pdb', 'cif' ].includes(info.ext) && (info.compressed === false || info.compressed === 'gz') ) { url = baseUrl + info.path } else if (info.ext === 'mmtf') { + Log.warn('MMTF files distribution is discontinued by RCSB PDB as of July 2, 2024.\n Consider using bcif format instead. See https://www.rcsb.org/news/65a1af31c76ca3abcc925d0c for the deprecation notice') if (info.base.endsWith('.bb')) { url = mmtfReducedUrl + pdbid } else { url = mmtfFullUrl + pdbid } + } else if (info.ext === 'bcif' && + (info.compressed === false || info.compressed === 'gz') + ) { + url = bcifBaseUrl + info.path } else if (!info.ext) { - url = mmtfFullUrl + pdbid + Log.warn('mmCif files available from RCSB PDB lack connectivity information.\n Consider using PDBe as the data provider for using "Updated mmCif files" that contain residues connectivity records.') + url = bcifBaseUrl + pdbid + '.bcif.gz' } else { Log.warn('unsupported ext', info.ext) - url = mmtfFullUrl + pdbid + url = bcifBaseUrl + pdbid + '.bcif.gz' } return getProtocol() + url } From 5142a68464f74288ed17262cdc891a52c92665a5 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sat, 27 Apr 2024 16:07:04 -0400 Subject: [PATCH 10/29] Add PDBe server as datasource --- src/datasource/pdbe-datasource.ts | 58 +++++++++++++++++++++++++++++++ src/ngl.ts | 1 + 2 files changed, 59 insertions(+) create mode 100644 src/datasource/pdbe-datasource.ts diff --git a/src/datasource/pdbe-datasource.ts b/src/datasource/pdbe-datasource.ts new file mode 100644 index 000000000..b8e5e84b2 --- /dev/null +++ b/src/datasource/pdbe-datasource.ts @@ -0,0 +1,58 @@ +/** + * @file RCSB Datasource + * @author Alexander Rose + * @private + */ + +import { Log, DatasourceRegistry } from '../globals' +import { getFileInfo } from '../loader/loader-utils' +import Datasource from './datasource' + +const baseUrl = '//www.ebi.ac.uk/pdbe/entry-files/download/' + +// Examples: +//https://www.ebi.ac.uk/pdbe/entry-files/download/5z6y_updated.cif +//https://www.ebi.ac.uk/pdbe/entry-files/download/pdb5z6y.ent +//https://www.ebi.ac.uk/pdbe/entry-files/download/5z6y.bcif + +class PDBeDatasource extends Datasource { + getUrl (src: string) { + // valid path are + // XXXX.pdb, XXXX.ent, XXXX.cif, XXXX.bcif + // XXXX defaults to XXXX.bcif + const info = getFileInfo(src) + let pdbid = info.name.indexOf('_') > -1 ? info.name : info.name.substring(0, 4) // Allow extended pdb codes + let url + switch (info.ext) { + case 'cif': + url = baseUrl + pdbid + '_updated.cif' // "Updated mmcif" files contain connectivity + break + case 'pdb': + case 'ent': + if (!pdbid.startsWith('pdb')) { + pdbid = 'pdb' + pdbid + } + url = baseUrl + pdbid + '.ent' + break + case 'bcif': + url = baseUrl + info.path + break + case '': + url = baseUrl + pdbid + '.bcif' + break + default: + Log.warn('unsupported ext', info.ext) + url = baseUrl + pdbid + '.bcif' + } + return 'https://' + url + } + + getExt (src: string) { + const ext = getFileInfo(src).ext + return ext ? ext : 'mmtf' + } +} + +DatasourceRegistry.add('pdbe', new PDBeDatasource()) + +export default PDBeDatasource diff --git a/src/ngl.ts b/src/ngl.ts index eee882bad..86b6ad277 100644 --- a/src/ngl.ts +++ b/src/ngl.ts @@ -182,6 +182,7 @@ import './utils/gzip-decompressor' // import './datasource/rcsb-datasource' +import './datasource/pdbe-datasource' import './datasource/pubchem-datasource' import './datasource/passthrough-datasource' import './datasource/alphafold-datasource' From 1c497030343f738b219d4e60c947daf4044d1ff7 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sat, 27 Apr 2024 16:10:20 -0400 Subject: [PATCH 11/29] Use PDBe by default when opening PDB codes Previously, the default was to use mmtf format server by RCSB. This format was containing the full connectivity, which is currently missing from bcif files distributed by RCSB. PDBe distributes "Updated" mmcif files, containing this data. The same content is available in their bcif files. --- examples/js/gui.js | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/examples/js/gui.js b/examples/js/gui.js index cf57dcaff..8b6b6a471 100644 --- a/examples/js/gui.js +++ b/examples/js/gui.js @@ -524,7 +524,9 @@ NGL.MenubarFileWidget = function (stage) { function onPdbInputKeyDown (e) { if (e.keyCode === 13) { - stage.loadFile('rcsb://' + e.target.value.trim(), { + const val = e.target.value.trim() + const protocol = val.startsWith('AF_') ? 'rcsb://' : 'pdbe://' + stage.loadFile(protocol + val, { defaultRepresentation: true }) e.target.value = '' From 7b4520c1d1b44bf2ffc267d83aa02e1f75884c4c Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sat, 27 Apr 2024 19:16:15 -0400 Subject: [PATCH 12/29] remove cif-parser.ts file --- src/parser/cif-parser.ts | 1192 -------------------------------------- 1 file changed, 1192 deletions(-) delete mode 100644 src/parser/cif-parser.ts diff --git a/src/parser/cif-parser.ts b/src/parser/cif-parser.ts deleted file mode 100644 index 18ebb03a8..000000000 --- a/src/parser/cif-parser.ts +++ /dev/null @@ -1,1192 +0,0 @@ -/** - * @file Cif Parser - * @author Alexander Rose - * @private - */ - -import { Vector3, Matrix4 } from 'three' - -import { Debug, Log, ParserRegistry } from '../globals' -import StructureParser from './structure-parser' -import { HelixTypes } from './pdb-parser' -import Entity from '../structure/entity' -import Unitcell, { UnitcellParams } from '../symmetry/unitcell' -import Assembly from '../symmetry/assembly' -import Selection from '../selection/selection' -import { - assignResidueTypeBonds, assignSecondaryStructure, buildUnitcellAssembly, - calculateBonds, calculateSecondaryStructure -} from '../structure/structure-utils' -import { Structure } from '../ngl'; -import StructureBuilder from '../structure/structure-builder'; -import { NumberArray } from '../types'; - -const reWhitespace = /\s+/ -const reQuotedWhitespace = /'((?:(?!'\s).)*)'|"((?:(?!"\s).)*)"|(\S+)/g -const reDoubleQuote = /"/g -const reTrimQuotes = /^['"]+|['"]+$/g -const reAtomSymbol = /^\D{1,2}/ // atom symbol in atom_site_label - -interface Cif {[k: string]: any} - -function trimQuotes (str: string) { - if (str && str[0] === str[ str.length - 1 ] && (str[0] === "'" || str[0] === '"')) { - return str.substring(1, str.length - 1) - } else { - return str - } -} - -function ensureArray (dict: {[k: string]: any[]}, field: string) { - if (!Array.isArray(dict[ field ])) { - Object.keys(dict).forEach(function (key) { - dict[ key ] = [ dict[ key ] ] - }) - } -} - -function hasValue (d: string) { - return d !== '?' -} - -function cifDefaults (value: string, defaultValue: string) { - return hasValue(value) ? value : defaultValue -} - -function getBondOrder (valueOrder: string) { - switch (valueOrder.toLowerCase()) { - case '?': // assume single bond - case 'sing': - return 1 - case 'doub': - return 2 - case 'trip': - return 3 - case 'quad': - return 4 - } - return 0 -} - -function parseChemComp (cif: Cif, structure: Structure, structureBuilder: StructureBuilder) { - const atomStore = structure.atomStore - const atomMap = structure.atomMap - - let i, n - const cc = cif.chem_comp - const cca = cif.chem_comp_atom - const ccb = cif.chem_comp_bond - - if (cc) { - if (cc.name) { - structure.title = cc.name.trim().replace(reTrimQuotes, '') - } - if (cc.id) { - structure.id = cc.id.trim().replace(reTrimQuotes, '') - } - } - - var atomnameDict: {[k: string]: number} = {} - - if (cca) { - ensureArray(cca, 'comp_id') - - var atomname, element, resname, resno - n = cca.comp_id.length - - for (i = 0; i < n; ++i) { - atomStore.growIfFull() - - atomname = cca.atom_id[ i ].replace(reDoubleQuote, '') - element = cca.type_symbol[ i ] - - atomnameDict[ atomname ] = i - atomStore.atomTypeId[ i ] = atomMap.add(atomname, element) - - atomStore.x[ i ] = cca.model_Cartn_x[ i ] - atomStore.y[ i ] = cca.model_Cartn_y[ i ] - atomStore.z[ i ] = cca.model_Cartn_z[ i ] - atomStore.serial[ i ] = i - - resname = cca.pdbx_component_comp_id[ i ] - resno = cca.pdbx_residue_numbering ? cca.pdbx_residue_numbering[ i ] : 1 - - structureBuilder.addAtom(0, '', '', resname, resno, true) - } - - for (i = 0; i < n; ++i) { - var j = i + n - - atomStore.growIfFull() - - atomname = cca.atom_id[ i ].replace(reDoubleQuote, '') - element = cca.type_symbol[ i ] - - atomStore.atomTypeId[ j ] = atomMap.add(atomname, element) - - atomStore.x[ j ] = cca.pdbx_model_Cartn_x_ideal[ i ] - atomStore.y[ j ] = cca.pdbx_model_Cartn_y_ideal[ i ] - atomStore.z[ j ] = cca.pdbx_model_Cartn_z_ideal[ i ] - atomStore.serial[ j ] = j - - resname = cca.pdbx_component_comp_id[ i ] - resno = cca.pdbx_residue_numbering ? cca.pdbx_residue_numbering[ i ] : 1 - - structureBuilder.addAtom(1, '', '', resname, resno, true) - } - } - - if (cca && ccb) { - ensureArray(ccb, 'comp_id') - - var atomname1, atomname2, bondOrder - n = ccb.comp_id.length - var na = cca.comp_id.length - - var ap1 = structure.getAtomProxy() - var ap2 = structure.getAtomProxy() - - for (i = 0; i < n; ++i) { - atomname1 = ccb.atom_id_1[ i ].replace(reDoubleQuote, '') - atomname2 = ccb.atom_id_2[ i ].replace(reDoubleQuote, '') - bondOrder = getBondOrder(ccb.value_order[ i ]) - - ap1.index = atomnameDict[ atomname1 ] - ap2.index = atomnameDict[ atomname2 ] - structure.bondStore.growIfFull() - structure.bondStore.addBond(ap1, ap2, bondOrder) - - ap1.index += na - ap2.index += na - structure.bondStore.growIfFull() - structure.bondStore.addBond(ap1, ap2, bondOrder) - } - } -} - -function parseCore (cif: Cif, structure: Structure, structureBuilder: StructureBuilder) { - var atomStore = structure.atomStore - var atomMap = structure.atomMap - - if (cif.data) { - structure.id = cif.data - structure.name = cif.data - } - - structure.unitcell = new Unitcell({ - a: parseFloat(cif.cell_length_a), - b: parseFloat(cif.cell_length_b), - c: parseFloat(cif.cell_length_c), - alpha: parseFloat(cif.cell_angle_alpha), - beta: parseFloat(cif.cell_angle_beta), - gamma: parseFloat(cif.cell_angle_gamma), - spacegroup: trimQuotes(cif['symmetry_space_group_name_H-M']) - }) - - const v = new Vector3() - const c = new Vector3() - const n = cif.atom_site_type_symbol.length - - const typeSymbolMap: Record = {} - - for (let i = 0; i < n; ++i) { - atomStore.growIfFull() - - const atomname = cif.atom_site_label[ i ] - const typeSymbol = cif.atom_site_type_symbol[ i ] - - // typeSymbol can be like `Al2.5+`. Retain element symbol only. - let element = typeSymbolMap[typeSymbol] - if (!element) { - const match = typeSymbol.match(reAtomSymbol) - typeSymbolMap[typeSymbol] = element = match?.[0] ?? typeSymbol - } - - atomStore.atomTypeId[ i ] = atomMap.add(atomname, element) - - v.set( - cif.atom_site_fract_x[ i ], - cif.atom_site_fract_y[ i ], - cif.atom_site_fract_z[ i ] - ) - v.applyMatrix4(structure.unitcell.fracToCart) - c.add(v) - - atomStore.x[ i ] = v.x - atomStore.y[ i ] = v.y - atomStore.z[ i ] = v.z - if (cif.atom_site_occupancy) { - atomStore.occupancy[ i ] = parseFloat(cif.atom_site_occupancy[ i ]) - } - atomStore.serial[ i ] = i - - structureBuilder.addAtom(0, '', '', 'HET', 1, true) - } - - c.divideScalar(n) - structure.center = c - buildUnitcellAssembly(structure) - - const v2 = new Vector3() - const v3 = new Vector3() - const ml = structure.biomolDict.SUPERCELL.partList[ 0 ].matrixList - - let k = n - - function covalent (idx: number) { - return atomMap.get(atomStore.atomTypeId[ idx ]).covalent - } - const identityMatrix = new Matrix4() - - for (let i = 0; i < n; ++i) { - const covalentI = covalent(i) - - v.set( - atomStore.x[ i ], - atomStore.y[ i ], - atomStore.z[ i ] - ) - - ml.forEach(function (m) { - if (identityMatrix.equals(m)) return - - v2.copy(v) - v2.applyMatrix4(m) - - for (let j = 0; j < n; ++j) { - v3.set( - atomStore.x[ j ], - atomStore.y[ j ], - atomStore.z[ j ] - ) - - const distSquared = v2.distanceToSquared(v3) - const d = covalent(j) + covalentI - const d1 = d + 0.3 - const d2 = d - 0.5 - - if (distSquared < (d1 * d1) && distSquared > (d2 * d2)) { - atomStore.growIfFull() - - atomStore.atomTypeId[ k ] = atomStore.atomTypeId[ i ] - atomStore.x[ k ] = v2.x - atomStore.y[ k ] = v2.y - atomStore.z[ k ] = v2.z - atomStore.occupancy[ k ] = atomStore.occupancy[ i ] - atomStore.serial[ k ] = k - atomStore.altloc[ k ] = 'A'.charCodeAt(0) - - structureBuilder.addAtom(0, '', '', 'HET', 1, true) - - k += 1 - return - } - } - }) - } -} - -function processSecondaryStructure (cif: Cif, structure: Structure, asymIdDict: {[k: string]: string}) { - var helices: [string, number, string, string, number, string, number][] = [] - var sheets: [string, number, string, string, number, string][] = [] - - var i, il, begIcode, endIcode - - // get helices - var sc = cif.struct_conf - - if (sc?.pdbx_PDB_helix_class) { - ensureArray(sc, 'id') - - for (i = 0, il = sc.beg_auth_seq_id.length; i < il; ++i) { - var helixType = parseInt(sc.pdbx_PDB_helix_class[ i ]) - if (!Number.isNaN(helixType)) { - begIcode = sc.pdbx_beg_PDB_ins_code[ i ] - endIcode = sc.pdbx_end_PDB_ins_code[ i ] - helices.push([ - asymIdDict[ sc.beg_label_asym_id[ i ] ], - parseInt(sc.beg_auth_seq_id[ i ]), - cifDefaults(begIcode, ''), - asymIdDict[ sc.end_label_asym_id[ i ] ], - parseInt(sc.end_auth_seq_id[ i ]), - cifDefaults(endIcode, ''), - (HelixTypes[ helixType ] || HelixTypes[0]).charCodeAt(0) - ]) - } - } - } - - // get sheets - var ssr = cif.struct_sheet_range - - if (ssr) { - ensureArray(ssr, 'id') - - for (i = 0, il = ssr.beg_auth_seq_id.length; i < il; ++i) { - begIcode = ssr.pdbx_beg_PDB_ins_code[ i ] - endIcode = ssr.pdbx_end_PDB_ins_code[ i ] - sheets.push([ - asymIdDict[ ssr.beg_label_asym_id[ i ] ], - parseInt(ssr.beg_auth_seq_id[ i ]), - cifDefaults(begIcode, ''), - asymIdDict[ ssr.end_label_asym_id[ i ] ], - parseInt(ssr.end_auth_seq_id[ i ]), - cifDefaults(endIcode, '') - ]) - } - } - - if (sc || ssr) { - return { - helices: helices, - sheets: sheets - } - } else { - return false - } -} - -function processSymmetry (cif: Cif, structure: Structure, asymIdDict: {[k: string]: string}) { - // biomol & ncs processing - var operDict: {[k: string]: Matrix4} = {} - var biomolDict = structure.biomolDict - - if (cif.pdbx_struct_oper_list) { - var biomolOp = cif.pdbx_struct_oper_list - ensureArray(biomolOp, 'id') - - biomolOp.id.forEach(function (id: number, i: number) { - var m = new Matrix4() - var elms = m.elements - - elms[ 0 ] = parseFloat(biomolOp[ 'matrix[1][1]' ][ i ]) - elms[ 1 ] = parseFloat(biomolOp[ 'matrix[1][2]' ][ i ]) - elms[ 2 ] = parseFloat(biomolOp[ 'matrix[1][3]' ][ i ]) - - elms[ 4 ] = parseFloat(biomolOp[ 'matrix[2][1]' ][ i ]) - elms[ 5 ] = parseFloat(biomolOp[ 'matrix[2][2]' ][ i ]) - elms[ 6 ] = parseFloat(biomolOp[ 'matrix[2][3]' ][ i ]) - - elms[ 8 ] = parseFloat(biomolOp[ 'matrix[3][1]' ][ i ]) - elms[ 9 ] = parseFloat(biomolOp[ 'matrix[3][2]' ][ i ]) - elms[ 10 ] = parseFloat(biomolOp[ 'matrix[3][3]' ][ i ]) - - elms[ 3 ] = parseFloat(biomolOp[ 'vector[1]' ][ i ]) - elms[ 7 ] = parseFloat(biomolOp[ 'vector[2]' ][ i ]) - elms[ 11 ] = parseFloat(biomolOp[ 'vector[3]' ][ i ]) - - m.transpose() - - operDict[ id ] = m - }) - } - - if (cif.pdbx_struct_assembly_gen) { - var gen = cif.pdbx_struct_assembly_gen - ensureArray(gen, 'assembly_id') - - var getMatrixDict = function (expr: string) { - var matDict: {[k: string]: Matrix4} = {} - - var l = expr.replace(/[()']/g, '').split(',') - - l.forEach(function (e) { - if (e.includes('-')) { - var es = e.split('-') - - var j = parseInt(es[ 0 ]) - var m = parseInt(es[ 1 ]) - - for (; j <= m; ++j) { - matDict[ j ] = operDict[ j ] - } - } else { - matDict[ e ] = operDict[ e ] - } - }) - - return matDict - } - - gen.assembly_id.forEach(function (id: string, i: number) { - var md:{[k: string]: Matrix4} = {} - var oe = gen.oper_expression[ i ].replace(/['"]\(|['"]/g, '') - - if (oe.includes(')(') || oe.indexOf('(') > 0) { - oe = oe.split('(') - - var md1 = getMatrixDict(oe[ 0 ]) - var md2 = getMatrixDict(oe[ 1 ]) - - Object.keys(md1).forEach(function (k1) { - Object.keys(md2).forEach(function (k2) { - var mat = new Matrix4() - - mat.multiplyMatrices(md1[ k1 ], md2[ k2 ]) - md[ k1 + 'x' + k2 ] = mat - }) - }) - } else { - md = getMatrixDict(oe) - } - - var matrixList = [] - for (var k in md) { - matrixList.push(md[ k ]) - } - - var name = id - if (/^(0|[1-9][0-9]*)$/.test(name)) name = 'BU' + name - - var chainList = gen.asym_id_list[ i ].split(',') - for (var j = 0, jl = chainList.length; j < jl; ++j) { - chainList[ j ] = asymIdDict[ chainList[ j ] ] - } - - if (biomolDict[ name ] === undefined) { - biomolDict[ name ] = new Assembly(name) - } - biomolDict[ name ].addPart(matrixList, chainList) - }) - } - - // non-crystallographic symmetry operations - if (cif.struct_ncs_oper) { - var ncsOp = cif.struct_ncs_oper - ensureArray(ncsOp, 'id') - - var ncsName = 'NCS' - biomolDict[ ncsName ] = new Assembly(ncsName) - var ncsPart = biomolDict[ ncsName ].addPart() - - ncsOp.id.forEach(function (id: string, i: number) { - // ignore 'given' operators - if (ncsOp.code[ i ] === 'given') return - - var m = new Matrix4() - var elms = m.elements - - elms[ 0 ] = parseFloat(ncsOp[ 'matrix[1][1]' ][ i ]) - elms[ 1 ] = parseFloat(ncsOp[ 'matrix[1][2]' ][ i ]) - elms[ 2 ] = parseFloat(ncsOp[ 'matrix[1][3]' ][ i ]) - - elms[ 4 ] = parseFloat(ncsOp[ 'matrix[2][1]' ][ i ]) - elms[ 5 ] = parseFloat(ncsOp[ 'matrix[2][2]' ][ i ]) - elms[ 6 ] = parseFloat(ncsOp[ 'matrix[2][3]' ][ i ]) - - elms[ 8 ] = parseFloat(ncsOp[ 'matrix[3][1]' ][ i ]) - elms[ 9 ] = parseFloat(ncsOp[ 'matrix[3][2]' ][ i ]) - elms[ 10 ] = parseFloat(ncsOp[ 'matrix[3][3]' ][ i ]) - - elms[ 3 ] = parseFloat(ncsOp[ 'vector[1]' ][ i ]) - elms[ 7 ] = parseFloat(ncsOp[ 'vector[2]' ][ i ]) - elms[ 11 ] = parseFloat(ncsOp[ 'vector[3]' ][ i ]) - - m.transpose() - - ncsPart.matrixList.push(m) - }) - - if (ncsPart.matrixList.length === 0) { - delete biomolDict[ ncsName ] - } - } - - // cell & symmetry - const unitcellDict: { - a?: number - b?: number - c?: number - alpha?: number - beta?: number - gamma?: number - spacegroup?: string - origx?: Matrix4 - scale?: Matrix4 - } = {} - - if (cif.cell) { - const cell = cif.cell - - const a = parseFloat(cell.length_a) - const b = parseFloat(cell.length_b) - const c = parseFloat(cell.length_c) - - const box = new Float32Array(9) - box[ 0 ] = a - box[ 4 ] = b - box[ 8 ] = c - structure.boxes.push(box) - - unitcellDict.a = a - unitcellDict.b = b - unitcellDict.c = c - unitcellDict.alpha = parseFloat(cell.angle_alpha) - unitcellDict.beta = parseFloat(cell.angle_beta) - unitcellDict.gamma = parseFloat(cell.angle_gamma) - } - - if (cif.symmetry) { - unitcellDict.spacegroup = trimQuotes( - cif.symmetry[ 'space_group_name_H-M' ] - ) - } - - // origx - var origx = new Matrix4() - - if (cif.database_PDB_matrix) { - var origxMat = cif.database_PDB_matrix - var origxElms = origx.elements - - origxElms[ 0 ] = parseFloat(origxMat[ 'origx[1][1]' ]) - origxElms[ 1 ] = parseFloat(origxMat[ 'origx[1][2]' ]) - origxElms[ 2 ] = parseFloat(origxMat[ 'origx[1][3]' ]) - - origxElms[ 4 ] = parseFloat(origxMat[ 'origx[2][1]' ]) - origxElms[ 5 ] = parseFloat(origxMat[ 'origx[2][2]' ]) - origxElms[ 6 ] = parseFloat(origxMat[ 'origx[2][3]' ]) - - origxElms[ 8 ] = parseFloat(origxMat[ 'origx[3][1]' ]) - origxElms[ 9 ] = parseFloat(origxMat[ 'origx[3][2]' ]) - origxElms[ 10 ] = parseFloat(origxMat[ 'origx[3][3]' ]) - - origxElms[ 3 ] = parseFloat(origxMat[ 'origx_vector[1]' ]) - origxElms[ 7 ] = parseFloat(origxMat[ 'origx_vector[2]' ]) - origxElms[ 11 ] = parseFloat(origxMat[ 'origx_vector[3]' ]) - - origx.transpose() - - unitcellDict.origx = origx - } - - // scale - var scale = new Matrix4() - - if (cif.atom_sites) { - var scaleMat = cif.atom_sites - var scaleElms = scale.elements - - scaleElms[ 0 ] = parseFloat(scaleMat[ 'fract_transf_matrix[1][1]' ]) - scaleElms[ 1 ] = parseFloat(scaleMat[ 'fract_transf_matrix[1][2]' ]) - scaleElms[ 2 ] = parseFloat(scaleMat[ 'fract_transf_matrix[1][3]' ]) - - scaleElms[ 4 ] = parseFloat(scaleMat[ 'fract_transf_matrix[2][1]' ]) - scaleElms[ 5 ] = parseFloat(scaleMat[ 'fract_transf_matrix[2][2]' ]) - scaleElms[ 6 ] = parseFloat(scaleMat[ 'fract_transf_matrix[2][3]' ]) - - scaleElms[ 8 ] = parseFloat(scaleMat[ 'fract_transf_matrix[3][1]' ]) - scaleElms[ 9 ] = parseFloat(scaleMat[ 'fract_transf_matrix[3][2]' ]) - scaleElms[ 10 ] = parseFloat(scaleMat[ 'fract_transf_matrix[3][3]' ]) - - scaleElms[ 3 ] = parseFloat(scaleMat[ 'fract_transf_vector[1]' ]) - scaleElms[ 7 ] = parseFloat(scaleMat[ 'fract_transf_vector[2]' ]) - scaleElms[ 11 ] = parseFloat(scaleMat[ 'fract_transf_vector[3]' ]) - - scale.transpose() - - unitcellDict.scale = scale - } - - if (unitcellDict.a !== undefined) { - structure.unitcell = new Unitcell(unitcellDict as UnitcellParams) - } else { - structure.unitcell = undefined - } -} - -function processConnections (cif: Cif, structure: Structure, asymIdDict: {[k: string]: string}) { - // add connections - var sc = cif.struct_conn - - if (sc) { - ensureArray(sc, 'id') - - var reDoubleQuote = /"/g - var ap1 = structure.getAtomProxy() - var ap2 = structure.getAtomProxy() - var atomIndicesCache: {[k: string]: Uint32Array|undefined} = {} - - for (var i = 0, il = sc.id.length; i < il; ++i) { - // ignore: - // hydrog - hydrogen bond - // mismat - mismatched base pairs - // saltbr - ionic interaction - - var connTypeId = sc.conn_type_id[ i ] - if (connTypeId === 'hydrog' || - connTypeId === 'mismat' || - connTypeId === 'saltbr') continue - - // ignore bonds between symmetry mates - if (sc.ptnr1_symmetry[ i ] !== '1_555' || - sc.ptnr2_symmetry[ i ] !== '1_555') continue - - // process: - // covale - covalent bond - // covale_base - - // covalent modification of a nucleotide base - // covale_phosphate - - // covalent modification of a nucleotide phosphate - // covale_sugar - - // covalent modification of a nucleotide sugar - // disulf - disulfide bridge - // metalc - metal coordination - // modres - covalent residue modification - - var inscode1 = sc.pdbx_ptnr1_PDB_ins_code[ i ] - var altloc1 = sc.pdbx_ptnr1_label_alt_id[ i ] - var sele1 = ( - sc.ptnr1_auth_seq_id[ i ] + - (hasValue(inscode1) ? ('^' + inscode1) : '') + - ':' + asymIdDict[ sc.ptnr1_label_asym_id[ i ] ] + - '.' + sc.ptnr1_label_atom_id[ i ].replace(reDoubleQuote, '') + - (hasValue(altloc1) ? ('%' + altloc1) : '') - ) - var atomIndices1 = atomIndicesCache[ sele1 ] - if (!atomIndices1) { - var selection1 = new Selection(sele1) - if (selection1.selection.error) { - if (Debug) Log.warn('invalid selection for connection', sele1) - continue - } - atomIndices1 = structure.getAtomIndices(selection1) - atomIndicesCache[ sele1 ] = atomIndices1 - } - - var inscode2 = sc.pdbx_ptnr2_PDB_ins_code[ i ] - var altloc2 = sc.pdbx_ptnr2_label_alt_id[ i ] - var sele2 = ( - sc.ptnr2_auth_seq_id[ i ] + - (hasValue(inscode2) ? ('^' + inscode2) : '') + - ':' + asymIdDict[ sc.ptnr2_label_asym_id[ i ] ] + - '.' + sc.ptnr2_label_atom_id[ i ].replace(reDoubleQuote, '') + - (hasValue(altloc2) ? ('%' + altloc2) : '') - ) - var atomIndices2 = atomIndicesCache[ sele2 ] - if (!atomIndices2) { - var selection2 = new Selection(sele2) - if (selection2.selection.error) { - if (Debug) Log.warn('invalid selection for connection', sele2) - continue - } - atomIndices2 = structure.getAtomIndices(selection2) - atomIndicesCache[ sele2 ] = atomIndices2 - } - - // cases with more than one atom per selection - // - #altloc1 to #altloc2 - // - #model to #model - // - #altloc1 * #model to #altloc2 * #model - - var k = atomIndices1!.length - var l = atomIndices2!.length - - if (k > l) { - var tmpA = k - k = l - l = tmpA - var tmpB = atomIndices1 - atomIndices1 = atomIndices2 - atomIndices2 = tmpB - } - - // console.log( k, l ); - - if (k === 0 || l === 0) { - if (Debug) Log.warn('no atoms found for', sele1, sele2) - continue - } - - for (var j = 0; j < l; ++j) { - ap1.index = atomIndices1![ j % k ] - ap2.index = atomIndices2![ j ] - - if (ap1 && ap2) { - structure.bondStore.addBond( - ap1, ap2, getBondOrder(sc.pdbx_value_order[ i ]) - ) - } else { - Log.log('atoms for connection not found') - } - } - } - } -} - -function processEntities (cif: Cif, structure: Structure, chainIndexDict: {[k: string]: Set}) { - if (cif.entity) { - ensureArray(cif.entity, 'id') - var e = cif.entity - var n = e.id.length - for (var i = 0; i < n; ++i) { - var description = e.pdbx_description[ i ] - var type = e.type[ i ] - var chainIndexList: number[] = Array.from(chainIndexDict[ e.id[ i ] ]) - structure.entityList[ i ] = new Entity( - structure, i, description, type, chainIndexList - ) - } - } -} - -// - -class CifParser extends StructureParser { - get type () { return 'cif' } - - _parse () { - // http://mmcif.wwpdb.org/ - - Log.time('CifParser._parse ' + this.name) - - var s = this.structure - var sb = this.structureBuilder - - var firstModelOnly = this.firstModelOnly - var asTrajectory = this.asTrajectory - var cAlphaOnly = this.cAlphaOnly - - var frames = s.frames - var currentFrame: NumberArray, currentCoord: number - - var rawline, line - - // - - var cif: Cif = {} - var asymIdDict: {[k: string]: string} = {} - var chainIndexDict:{[k: string]: Set} = {} - - var pendingString = false - var currentString: string|null = null - var pendingValue = false - var pendingLoop = false - var pendingName = false - var loopPointers: string[][] = [] - var currentLoopIndex: number|null = null - var currentCategory: string|null = null - var currentName: string|boolean|null = null - var first: boolean|null = null - var pointerNames: string[] = [] - - var authAsymId: number, authSeqId: number, labelSeqId: number, - labelAtomId: number, labelCompId: number, labelAsymId: number, labelEntityId: number, labelAltId: number, - groupPDB: number, id: number, typeSymbol: number, pdbxPDBmodelNum: number, pdbxPDBinsCode: number, - CartnX: number, CartnY: number, CartnZ: number, bIsoOrEquiv: number, occupancy: number - - // - - var atomMap = s.atomMap - var atomStore = s.atomStore - atomStore.resize(this.streamer.data.length / 100) - - var idx = 0 - var modelIdx = 0 - var modelNum: number - - function _parseChunkOfLines (_i: number, _n: number, lines: string[]) { - for (var i = _i; i < _n; ++i) { - rawline = lines[i] - line = rawline.trim() - - if ((!line && !pendingString && !pendingLoop) || line[0] === '#') { - // Log.log( "NEW BLOCK" ); - - pendingString = false - pendingLoop = false - pendingValue = false - loopPointers.length = 0 - currentLoopIndex = null - currentCategory = null - currentName = null - first = null - pointerNames.length = 0 - } else if (line.substring(0, 5) === 'data_') { - cif.data = line.substring(5).trim() - - // Log.log( "DATA", data ); - } else if (line[0] === ';') { - if (pendingString) { - // Log.log( "STRING END", currentString ); - - if (pendingLoop) { - if (currentLoopIndex === loopPointers.length) { - currentLoopIndex = 0 - } - loopPointers[ currentLoopIndex as number ].push(currentString as string); - (currentLoopIndex as number) += 1 - } else { - if (currentName === false) { - cif[ currentCategory as string ] = currentString - } else { - cif[ currentCategory as string ][ currentName as string ] = currentString //TODO currentname can equals null - } - } - - pendingString = false - currentString = null - } else { - // Log.log( "STRING START" ); - - pendingString = true - currentString = line.substring(1) - } - } else if (line === 'loop_') { - // Log.log( "LOOP START" ); - - pendingLoop = true - pendingName = true - loopPointers.length = 0 - pointerNames.length = 0 - currentLoopIndex = 0 - } else if (line[0] === '_') { - var keyParts, category, name - - if (pendingLoop && !pendingName) { - pendingLoop = false - } - - if (pendingLoop) { - // Log.log( "LOOP KEY", line ); - - keyParts = line.split('.') - category = keyParts[ 0 ].substring(1) - name = keyParts[ 1 ] - - if (keyParts.length === 1) { - name = false - if (!cif[ category ]) cif[ category ] = [] - loopPointers.push(cif[ category ]) - } else { - if (!cif[ category ]) cif[ category ] = {} - if (cif[ category ][ name ]) { - if (Debug) Log.warn(category, name, 'already exists') - } else { - cif[ category ][ name ] = [] - loopPointers.push(cif[ category ][ name ]) - pointerNames.push(name) - } - } - - currentCategory = category - currentName = name - first = true - } else { - var keyValuePair = line.match(reQuotedWhitespace) - var key = keyValuePair![ 0 ] - var value = keyValuePair![ 1 ] - keyParts = key.split('.') - category = keyParts[ 0 ].substring(1) - name = keyParts[ 1 ] - - if (keyParts.length === 1) { - name = false - cif[ category ] = value - } else { - if (!cif[ category ]) cif[ category ] = {} - - if (cif[ category ][ name ]) { - if (Debug) Log.warn(category, name, 'already exists') - } else { - cif[ category ][ name ] = value - } - } - - if (!value) pendingValue = true - - currentCategory = category - currentName = name - } - } else { - if (pendingString) { - // Log.log( "STRING VALUE", line ); - - currentString += rawline - } else if (pendingLoop) { - // Log.log( "LOOP VALUE", line ); - - if (!line) { - continue - } else if (currentCategory === 'atom_site') { - const ls = line.split(reWhitespace) - - if (first) { - authAsymId = pointerNames.indexOf('auth_asym_id') - authSeqId = pointerNames.indexOf('auth_seq_id') - labelSeqId = pointerNames.indexOf('label_seq_id') - labelAtomId = pointerNames.indexOf('label_atom_id') - labelCompId = pointerNames.indexOf('label_comp_id') - labelAsymId = pointerNames.indexOf('label_asym_id') - labelEntityId = pointerNames.indexOf('label_entity_id') - labelAltId = pointerNames.indexOf('label_alt_id') - CartnX = pointerNames.indexOf('Cartn_x') - CartnY = pointerNames.indexOf('Cartn_y') - CartnZ = pointerNames.indexOf('Cartn_z') - id = pointerNames.indexOf('id') - typeSymbol = pointerNames.indexOf('type_symbol') - groupPDB = pointerNames.indexOf('group_PDB') - bIsoOrEquiv = pointerNames.indexOf('B_iso_or_equiv') - pdbxPDBmodelNum = pointerNames.indexOf('pdbx_PDB_model_num') - - pdbxPDBinsCode = pointerNames.indexOf('pdbx_PDB_ins_code') - occupancy = pointerNames.indexOf('occupancy') - - first = false - - modelNum = parseInt(ls[ pdbxPDBmodelNum ]) - - if (asTrajectory) { - currentFrame = [] - currentCoord = 0 - } - } - - // - - const _modelNum = parseInt(ls[ pdbxPDBmodelNum ]) - - if (modelNum !== _modelNum) { - if (asTrajectory) { - if (modelIdx === 0) { - frames.push(new Float32Array(currentFrame)) - } - - currentFrame = new Float32Array(atomStore.count * 3) - frames.push(currentFrame) - currentCoord = 0 - } - - modelIdx += 1 - } - - modelNum = _modelNum - - if (firstModelOnly && modelIdx > 0) continue - - // - - const atomname = ls[ labelAtomId ].replace(reDoubleQuote, '') - if (cAlphaOnly && atomname !== 'CA') continue - - const x = parseFloat(ls[ CartnX ]) - const y = parseFloat(ls[ CartnY ]) - const z = parseFloat(ls[ CartnZ ]) - - if (asTrajectory) { - const frameOffset = currentCoord * 3 - - currentFrame[ frameOffset + 0 ] = x - currentFrame[ frameOffset + 1 ] = y - currentFrame[ frameOffset + 2 ] = z - - currentCoord += 1 - - if (modelIdx > 0) continue - } - - // - - const resname = ls[ labelCompId ] - const resno = parseInt(ls[ authSeqId !== -1 ? authSeqId : labelSeqId ]) - let inscode = ls[ pdbxPDBinsCode ] - inscode = (inscode === '?') ? '' : inscode - const chainname = ls[ authAsymId ] - const chainid = ls[ labelAsymId ] - const hetero = (ls[ groupPDB ][ 0 ] === 'H') - - // - - const element = ls[ typeSymbol ] - const bfactor = parseFloat(ls[ bIsoOrEquiv ]) - const occ = parseFloat(ls[ occupancy ]) - let altloc = ls[ labelAltId ] - altloc = (altloc === '.') ? '' : altloc - - atomStore.growIfFull() - atomStore.atomTypeId[ idx ] = atomMap.add(atomname, element) - - atomStore.x[ idx ] = x - atomStore.y[ idx ] = y - atomStore.z[ idx ] = z - atomStore.serial[ idx ] = parseInt(ls[ id ]) - atomStore.bfactor[ idx ] = isNaN(bfactor) ? 0 : bfactor - atomStore.occupancy[ idx ] = isNaN(occ) ? 0 : occ - atomStore.altloc[ idx ] = altloc.charCodeAt(0) - - sb.addAtom(modelIdx, chainname, chainid, resname, resno, hetero, undefined, inscode) - - if (Debug) { - // check if one-to-many (chainname-asymId) relationship is - // actually a many-to-many mapping - const assignedChainname = asymIdDict[ chainid ] - if (assignedChainname !== undefined && assignedChainname !== chainname) { - if (Debug) Log.warn(assignedChainname, chainname) - } - } - // chainname mapping: label_asym_id -> auth_asym_id - asymIdDict[ chainid ] = chainname - - // entity mapping: chainIndex -> label_entity_id - const entityId = ls[ labelEntityId ] - if (!chainIndexDict[ entityId ]) { - chainIndexDict[ entityId ] = new Set() - } - chainIndexDict[ entityId ].add(s.chainStore.count - 1) - - idx += 1 - } else { - const ls = line.match(reQuotedWhitespace) - const nn = ls!.length - - if (currentLoopIndex === loopPointers.length) { - currentLoopIndex = 0 - }/* else if( currentLoopIndex + nn > loopPointers.length ){ - Log.warn( "cif parsing error, wrong number of loop data entries", nn, loopPointers.length ); - } */ - - for (let j = 0; j < nn; ++j) { - loopPointers[ currentLoopIndex + j ].push(ls![ j ]) - } - - (currentLoopIndex) += nn - } - - pendingName = false - } else if (line[0] === "'" && line[line.length - 1] === "'") { - // Log.log( "NEWLINE STRING", line ); - - const str = line.substring(1, line.length - 1) - - if (currentName === false) { - cif[ currentCategory as string ] = str - } else { - cif[ currentCategory as string ][ currentName as string ] = str - } - } else if (pendingValue) { - // Log.log( "NEWLINE VALUE", line ); - - if (currentName === false) { - cif[ currentCategory as string ] = line - } else { - cif[ currentCategory as string ][ currentName as string ] = line - } - } else { - if (Debug) Log.log('CifParser._parse: unknown state', line) - } - } - } - } - - this.streamer.eachChunkOfLines(function (lines/*, chunkNo, chunkCount */) { - _parseChunkOfLines(0, lines.length, lines) - }) - - if (cif.chem_comp && cif.chem_comp_atom && !cif.struct) { - parseChemComp(cif, s, sb) - sb.finalize() - s.finalizeAtoms() - s.finalizeBonds() - assignResidueTypeBonds(s) - } else if (cif.atom_site_type_symbol && cif.atom_site_label && cif.atom_site_fract_x) { - parseCore(cif, s, sb) - sb.finalize() - s.finalizeAtoms() - calculateBonds(s) - s.finalizeBonds() - // assignResidueTypeBonds( s ); - } else { - var secStruct = processSecondaryStructure(cif, s, asymIdDict) - processSymmetry(cif, s, asymIdDict) - processConnections(cif, s, asymIdDict) - processEntities(cif, s, chainIndexDict) - - if (cif.struct && cif.struct.title) { - s.title = cif.struct.title.trim().replace(reTrimQuotes, '') - } - if (cif.entry && cif.entry.id) { - s.id = cif.entry.id.trim().replace(reTrimQuotes, '') - } - - // structure header (mimicking biojava) - if (cif.pdbx_audit_revision_history) { - if (cif.pdbx_audit_revision_history.revision_date) { - ensureArray(cif.pdbx_audit_revision_history, 'revision_date') - const dates = cif.pdbx_audit_revision_history.revision_date.filter(hasValue) - if (dates.length) { - s.header.releaseDate = dates[ 0 ] - } - } - if (cif.pdbx_database_status.recvd_initial_deposition_date) { - ensureArray(cif.pdbx_database_status, 'recvd_initial_deposition_date') - const depDates = cif.pdbx_database_status.recvd_initial_deposition_date.filter(hasValue) - if (depDates.length) { - s.header.depositionDate = depDates[ 0 ] - } - } - } else if (cif.database_PDB_rev) { - if (cif.database_PDB_rev.date) { - ensureArray(cif.database_PDB_rev, 'date') - const dates = cif.database_PDB_rev.date.filter(hasValue) - if (dates.length) { - s.header.releaseDate = dates[ 0 ] - } - } - if (cif.database_PDB_rev.date_original) { - ensureArray(cif.database_PDB_rev, 'date_original') - const depDates = cif.database_PDB_rev.date_original.filter(hasValue) - if (depDates.length) { - s.header.depositionDate = depDates[ 0 ] - } - } - } - if (cif.reflns && cif.reflns.d_resolution_high) { - if (hasValue(cif.reflns.d_resolution_high)) { - s.header.resolution = parseFloat(cif.reflns.d_resolution_high) - } - } else if (cif.refine && cif.refine.ls_d_res_high) { - if (hasValue(cif.refine.ls_d_res_high)) { - s.header.resolution = parseFloat(cif.refine.ls_d_res_high) - } - } - if (cif.refine && cif.refine.ls_R_factor_R_free) { - if (hasValue(cif.refine.ls_R_factor_R_free)) { - s.header.rFree = parseFloat(cif.refine.ls_R_factor_R_free) - } - } - if (cif.refine && cif.refine.ls_R_factor_R_work) { - if (hasValue(cif.refine.ls_R_factor_R_work)) { - s.header.rWork = parseFloat(cif.refine.ls_R_factor_R_work) - } - } - if (cif.exptl && cif.exptl.method) { - ensureArray(cif.exptl, 'method') - s.header.experimentalMethods = cif.exptl.method.map(function (m: string) { - return m.replace(reTrimQuotes, '') - }) - } - - sb.finalize() - s.finalizeAtoms() - calculateBonds(s) - s.finalizeBonds() - - if (!secStruct) { - calculateSecondaryStructure(s) - } else { - assignSecondaryStructure(s, secStruct) - } - buildUnitcellAssembly(s) - - s.extraData.cif = cif - } - - if (Debug) Log.timeEnd('CifParser._parse ' + this.name) - } -} - -ParserRegistry.add('cif', CifParser) -ParserRegistry.add('mcif', CifParser) -ParserRegistry.add('mmcif', CifParser) - -export default CifParser From e753c61b3ab204dbe556f876e68c4f47ae5565f7 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sat, 27 Apr 2024 19:17:54 -0400 Subject: [PATCH 13/29] Rename bcif-parser to cif-parser --- src/parser/{bcif-parser.ts => cif-parser.ts} | 60 ++++++++++---------- 1 file changed, 31 insertions(+), 29 deletions(-) rename src/parser/{bcif-parser.ts => cif-parser.ts} (95%) diff --git a/src/parser/bcif-parser.ts b/src/parser/cif-parser.ts similarity index 95% rename from src/parser/bcif-parser.ts rename to src/parser/cif-parser.ts index 37eedbe89..d5938f709 100644 --- a/src/parser/bcif-parser.ts +++ b/src/parser/cif-parser.ts @@ -1,5 +1,6 @@ /** - * @file Binary-cif Parser + * @file Cif Parser + * @author Alexander Rose * @author Paul Pillot * @private */ @@ -899,15 +900,15 @@ class CifParser extends StructureParser { throw parsed; } - const models = parsed.result.blocks[0] + const cif = parsed.result.blocks[0] // PDB chemcomp dictionary schema // (This is how the PDB dictionary for ligands is distributed) - if ('chem_comp' in models.categories - && 'chem_comp_atom' in models.categories - && !('struct' in models.categories) + if ('chem_comp' in cif.categories + && 'chem_comp_atom' in cif.categories + && !('struct' in cif.categories) ) { - parseChemComp(models.categories, s, sb) + parseChemComp(cif.categories, s, sb) sb.finalize() s.finalizeAtoms() s.finalizeBonds() @@ -915,8 +916,8 @@ class CifParser extends StructureParser { } // IUCr core CIF schema // (This format is used in IUCr publications, or databases such as COD) - else if ('atom_site_type_symbol' in models.categories && 'atom_site_label' in models.categories && 'atom_site_fract_x' in models.categories) { - parseCore(models, s, sb) + else if ('atom_site_type_symbol' in cif.categories && 'atom_site_label' in cif.categories && 'atom_site_fract_x' in cif.categories) { + parseCore(cif, s, sb) sb.finalize() s.finalizeAtoms() calculateBonds(s) @@ -933,7 +934,7 @@ class CifParser extends StructureParser { const atomStore = s.atomStore // Find atom count (depending on asTrajectory and firstModelOnly flags) - const atomSite = models.categories.atom_site + const atomSite = cif.categories.atom_site let numAtoms = atomSite.rowCount const modelNumField = atomSite.getField('pdbx_PDB_model_num') const hasSingleModel = modelNumField?.areValuesEqual(0, numAtoms - 1) ?? true @@ -950,7 +951,7 @@ class CifParser extends StructureParser { // Collect chem_comp data for intra-residues connectivity if present s.chemCompMap = new ChemCompMap(s) - const cc = models.categories.chem_comp + const cc = cif.categories.chem_comp let resnameField = cc.getField('id')! const ccTypeField = cc.getField('type')! @@ -959,8 +960,8 @@ class CifParser extends StructureParser { } // "Updated" mmcif files from PDBe also contain connectivity from PDB chemcomp dictionary - if (models.categoryNames.includes('chem_comp_bond')) { - const ccb = models.categories.chem_comp_bond + if (cif.categoryNames.includes('chem_comp_bond')) { + const ccb = cif.categories.chem_comp_bond resnameField = ccb.getField('comp_id')! const atom1Field = ccb.getField('atom_id_1')! const atom2Field = ccb.getField('atom_id_2')! @@ -1046,24 +1047,24 @@ class CifParser extends StructureParser { } } - const secStruct = processSecondaryStructure(models.categories, s, asymIdDict) - processSymmetry(models.categories, s, asymIdDict) - processConnections(models.categories, s, asymIdDict) - processEntities(models.categories, s, chainIndexDict) + const secStruct = processSecondaryStructure(cif.categories, s, asymIdDict) + processSymmetry(cif.categories, s, asymIdDict) + processConnections(cif.categories, s, asymIdDict) + processEntities(cif.categories, s, chainIndexDict) let field: CifField | undefined let valData: string | number | undefined - if (field = models.categories.struct?.getField('title')) { + if (field = cif.categories.struct?.getField('title')) { if (valData = field.str(0)) s.title = valData } - if (field = models.categories.entry?.getField('id')) { + if (field = cif.categories.entry?.getField('id')) { if (valData = field.str(0)) s.id = valData } // structure header (mimicking biojava) - if (models.categories.pdbx_audit_revision_history) { - if (field = models.categories.pdbx_audit_revision_history?.getField('revision_date')) { + if (cif.categories.pdbx_audit_revision_history) { + if (field = cif.categories.pdbx_audit_revision_history?.getField('revision_date')) { for (let i = 0; i < field.rowCount; i++) { if (valData = field.str(i)) { s.header.releaseDate = valData @@ -1071,7 +1072,7 @@ class CifParser extends StructureParser { } } } - if (field = models.categories.pdbx_database_status?.getField('recvd_initial_deposition_date')) { + if (field = cif.categories.pdbx_database_status?.getField('recvd_initial_deposition_date')) { for (let i = 0; i < field.rowCount; i++) { if (valData = field.str(i)) { s.header.depositionDate = valData @@ -1079,8 +1080,8 @@ class CifParser extends StructureParser { } } } - } else if (models.categories.database_PDB_rev) { - if (field = models.categories.database_PDB_rev?.getField('date')) { + } else if (cif.categories.database_PDB_rev) { + if (field = cif.categories.database_PDB_rev?.getField('date')) { for (let i = 0; i < field.rowCount; i++) { if (valData = field.str(i)) { s.header.releaseDate = valData @@ -1088,7 +1089,7 @@ class CifParser extends StructureParser { } } } - if (field = models.categories.database_PDB_rev?.getField('date_original')) { + if (field = cif.categories.database_PDB_rev?.getField('date_original')) { for (let i = 0; i < field.rowCount; i++) { if (valData = field.str(i)) { s.header.depositionDate = valData @@ -1098,25 +1099,25 @@ class CifParser extends StructureParser { } } - if (field = models.categories.reflns?.getField('d_resolution_high') ?? models.categories.refine?.getField('ls_d_res_high')) { + if (field = cif.categories.reflns?.getField('d_resolution_high') ?? cif.categories.refine?.getField('ls_d_res_high')) { if (Number.isFinite(valData = field.float(0))) { s.header.resolution = valData } } - if ( field = models.categories.refine?.getField('ls_R_factor_R_free')) { + if ( field = cif.categories.refine?.getField('ls_R_factor_R_free')) { if (Number.isFinite(valData = field.float(0))) { s.header.rFree = valData } } - if ( field = models.categories.refine?.getField('ls_R_factor_R_work')) { + if ( field = cif.categories.refine?.getField('ls_R_factor_R_work')) { if (Number.isFinite(valData = field.float(0))) { s.header.rFree = valData } } - if ( field = models.categories.exptl?.getField('method')) { + if ( field = cif.categories.exptl?.getField('method')) { s.header.experimentalMethods = field.toStringArray().slice() } @@ -1132,7 +1133,7 @@ class CifParser extends StructureParser { } buildUnitcellAssembly(s) - s.extraData.cif = models + s.extraData.cif = cif } if (Debug) Log.timeEnd('CifParser._parse ' + this.name) @@ -1146,6 +1147,7 @@ class BinaryCifParser extends CifParser { ParserRegistry.add('bcif', BinaryCifParser) ParserRegistry.add('cif', CifParser) +ParserRegistry.add('mcif', CifParser) ParserRegistry.add('mmcif', CifParser) export default BinaryCifParser From 913bc688fe65b2336598db7cffc1764b1fcdadd1 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sat, 27 Apr 2024 19:19:41 -0400 Subject: [PATCH 14/29] type Structure.extraData.cif --- src/structure/structure.ts | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/structure/structure.ts b/src/structure/structure.ts index c3a4d7968..5759fa895 100644 --- a/src/structure/structure.ts +++ b/src/structure/structure.ts @@ -6,6 +6,7 @@ import { Vector3, Box3 } from 'three' import { Signal } from 'signals' +import { CifBlock } from 'molstar/lib/mol-io/reader/cif' import { Debug, Log, ColormakerRegistry } from '../globals' import { defaults } from '../utils' @@ -120,7 +121,7 @@ export type StructureHeader = { } export type StructureExtraData = { - cif?: object + cif?: CifBlock sdf?: object[] } From 6d5036f4bab4e6d0d7a84bc527687bd77db39f40 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sat, 27 Apr 2024 19:24:39 -0400 Subject: [PATCH 15/29] update alphafold datasource suffix --- src/datasource/alphafold-datasource.ts | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/datasource/alphafold-datasource.ts b/src/datasource/alphafold-datasource.ts index e8d97cbeb..6de194c9b 100644 --- a/src/datasource/alphafold-datasource.ts +++ b/src/datasource/alphafold-datasource.ts @@ -10,7 +10,7 @@ import { getFileInfo } from '../loader/loader-utils' import Datasource from './datasource' const baseUrl = '//alphafold.ebi.ac.uk/files/AF-' -const suffixURL = '-F1-model_v2.pdb' +const suffixURL = '-F1-model_v4.pdb' class AlphafoldDatasource extends Datasource { getUrl (src: string) { From 0be4bdd01512b4599cb1958ba44e90e5cc7f5249 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sat, 27 Apr 2024 19:26:59 -0400 Subject: [PATCH 16/29] ebi.ac.uk does not support requests made on http:// protocol --- src/datasource/alphafold-datasource.ts | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/datasource/alphafold-datasource.ts b/src/datasource/alphafold-datasource.ts index 6de194c9b..27dd537d1 100644 --- a/src/datasource/alphafold-datasource.ts +++ b/src/datasource/alphafold-datasource.ts @@ -5,7 +5,6 @@ */ import { Log, DatasourceRegistry } from '../globals' -import { getProtocol } from '../utils' import { getFileInfo } from '../loader/loader-utils' import Datasource from './datasource' @@ -23,7 +22,7 @@ class AlphafoldDatasource extends Datasource { Log.warn('unsupported AF ext', info.ext) url = baseUrl + uniprotid + suffixURL } - return getProtocol() + url + return 'https://' + url } getExt (src: string) { From 36ea60f459e522b273db5e637acdf94279320755 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sat, 27 Apr 2024 19:28:36 -0400 Subject: [PATCH 17/29] fix import --- src/ngl.ts | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/ngl.ts b/src/ngl.ts index 86b6ad277..3807e39dc 100644 --- a/src/ngl.ts +++ b/src/ngl.ts @@ -128,8 +128,7 @@ import WidelineBuffer from './buffer/wideline-buffer' // -import './parser/bcif-parser' -// import './parser/cif-parser' +import './parser/cif-parser' import './parser/gro-parser' import './parser/mmtf-parser' import './parser/mol2-parser' From 6a476818d9a41586b805737d58837d86a69536ce Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sun, 28 Apr 2024 16:38:24 -0400 Subject: [PATCH 18/29] fix: jest cannot import modules from molstar dir Jest cannot import code from ES modules which is the case of the modules from MolStar (not bundled). Jest code fails with some indications about tweaking jest config using the transformIgnorePattern property. After much trials and research I was not able to make it work and decided to switch the test runner to vitest, which solved the issue. --- package-lock.json | 25054 ++++++++++---------------------------------- package.json | 23 +- 2 files changed, 5401 insertions(+), 19676 deletions(-) diff --git a/package-lock.json b/package-lock.json index 846d61fad..fe2e93ab5 100644 --- a/package-lock.json +++ b/package-lock.json @@ -1,7 +1,7 @@ { "name": "ngl", "version": "2.2.2", - "lockfileVersion": 2, + "lockfileVersion": 3, "requires": true, "packages": { "": { @@ -24,83 +24,74 @@ "@rollup/plugin-typescript": "^8.1.1", "@types/chroma-js": "^1.3.5", "@types/jest": "^27.5.1", - "@types/node": "^10.17.9", "@types/offscreencanvas": "^2019.6.4", "@types/signals": "1.0.1", "@types/sprintf-js": "^1.1.2", "@types/three": "^0.158.2", "@yushijinhun/three-minifier-rollup": "^0.3.1", "babel-plugin-array-includes": "^2.0.3", - "jest": "^29.7.0", - "jest-environment-jsdom": "^29.7.0", + "jsdom": "^24.0.0", "rollup": "^2.38.5", - 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test", "version": "npm run build-min && git add -A dist", "postversion": "git push && git push --tags", @@ -27,17 +27,6 @@ "prerelease": "./scripts/release.sh prerelease", "build-min": "npm run lint && npm run dts && rollup -c rollup.config.dist.js" }, - "jest": { - "moduleFileExtensions": [ - "ts", - "js" - ], - "transform": { - "\\.ts$": "ts-jest", - "\\.es6\\.js": "babel-jest" - }, - "testRegex": "\\.spec\\.ts|kin.*test.ts$" - }, "homepage": "https://github.com/arose/ngl#readme", "repository": { "type": "git", @@ -67,21 +56,19 @@ "@rollup/plugin-typescript": "^8.1.1", "@types/chroma-js": "^1.3.5", "@types/jest": "^27.5.1", - "@types/node": "^10.17.9", "@types/offscreencanvas": "^2019.6.4", "@types/signals": "1.0.1", "@types/sprintf-js": "^1.1.2", "@types/three": "^0.158.2", "@yushijinhun/three-minifier-rollup": "^0.3.1", "babel-plugin-array-includes": "^2.0.3", - "jest": "^29.7.0", - "jest-environment-jsdom": "^29.7.0", + "jsdom": "^24.0.0", "rollup": "^2.38.5", - "standard": "^17.1.0", - "ts-jest": "^29.1.1", + "standard": "^11.0.1", "tslib": "^2.3.1", "typedoc": "^0.22.15", - "typescript": "^4.5.4" + "typescript": "^4.5.4", + "vitest": "^1.5.2" }, "dependencies": { "chroma-js": "^1.3.7", From 38136c1daa347d0d94876457da31da611fafb631 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sun, 28 Apr 2024 16:39:19 -0400 Subject: [PATCH 19/29] fix: origx property is malformed --- src/parser/cif-parser.ts | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/src/parser/cif-parser.ts b/src/parser/cif-parser.ts index d5938f709..1306b6b6c 100644 --- a/src/parser/cif-parser.ts +++ b/src/parser/cif-parser.ts @@ -636,18 +636,18 @@ function processSymmetry (cif: CifCategories, structure: Structure, asymIdDict: const origxMat = cif.database_PDB_matrix const origxElms = origx.elements - const mat_1_1Field = origxMat.getField('matrix[1][1]')! - const mat_1_2Field = origxMat.getField('matrix[1][2]')! - const mat_1_3Field = origxMat.getField('matrix[1][3]')! - const mat_2_1Field = origxMat.getField('matrix[2][1]')! - const mat_2_2Field = origxMat.getField('matrix[2][2]')! - const mat_2_3Field = origxMat.getField('matrix[2][3]')! - const mat_3_1Field = origxMat.getField('matrix[3][1]')! - const mat_3_2Field = origxMat.getField('matrix[3][2]')! - const mat_3_3Field = origxMat.getField('matrix[3][3]')! - const vec1Field = origxMat.getField('vector[1]')! - const vec2Field = origxMat.getField('vector[2]')! - const vec3Field = origxMat.getField('vector[3]')! + const mat_1_1Field = origxMat.getField('origx[1][1]')! + const mat_1_2Field = origxMat.getField('origx[1][2]')! + const mat_1_3Field = origxMat.getField('origx[1][3]')! + const mat_2_1Field = origxMat.getField('origx[2][1]')! + const mat_2_2Field = origxMat.getField('origx[2][2]')! + const mat_2_3Field = origxMat.getField('origx[2][3]')! + const mat_3_1Field = origxMat.getField('origx[3][1]')! + const mat_3_2Field = origxMat.getField('origx[3][2]')! + const mat_3_3Field = origxMat.getField('origx[3][3]')! + const vec1Field = origxMat.getField('origx_vector[1]')! + const vec2Field = origxMat.getField('origx_vector[2]')! + const vec3Field = origxMat.getField('origx_vector[3]')! origxElms[ 0 ] = mat_1_1Field.float(0) origxElms[ 1 ] = mat_1_2Field.float(0) From b17f3de8d1103da94886d11d99958b27e4b36076 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sun, 28 Apr 2024 16:40:19 -0400 Subject: [PATCH 20/29] fix: parse connections is broken --- src/parser/cif-parser.ts | 24 ++++++++++-------------- 1 file changed, 10 insertions(+), 14 deletions(-) diff --git a/src/parser/cif-parser.ts b/src/parser/cif-parser.ts index 1306b6b6c..da889e1dc 100644 --- a/src/parser/cif-parser.ts +++ b/src/parser/cif-parser.ts @@ -775,11 +775,11 @@ function processConnections (cif: CifCategories, structure: Structure, asymIdDic const inscode1 = ptnr1InsCodeField.str(i) const altloc1 = ptnr1AltLocField.str(i) const sele1 = ( - ptnr1SeqIdField + - (hasValue(inscode1) ? ('^' + inscode1) : '') + + ptnr1SeqIdField.str(i) + + (inscode1 ? ('^' + inscode1) : '') + ':' + asymIdDict[ ptnr1AsymIdField.str(i) ] + - '.' + ptnr1AtomIdField.str(i).replace(reDoubleQuote, '') + - (hasValue(altloc1) ? ('%' + altloc1) : '') + '.' + ptnr1AtomIdField.str(i) + + (altloc1 ? ('%' + altloc1) : '') ) let atomIndices1 = atomIndicesCache[ sele1 ] if (!atomIndices1) { @@ -795,11 +795,11 @@ function processConnections (cif: CifCategories, structure: Structure, asymIdDic const inscode2 = ptnr2InsCodeField.str(i) const altloc2 = ptnr2AltLocField.str(i) const sele2 = ( - ptnr2SeqIdField + - (hasValue(inscode2) ? ('^' + inscode2) : '') + + ptnr2SeqIdField.str(i) + + (inscode2 ? ('^' + inscode2) : '') + ':' + asymIdDict[ ptnr2AsymIdField.str(i) ] + - '.' + ptnr2AtomIdField.str(i).replace(reDoubleQuote, '') + - (hasValue(altloc2) ? ('%' + altloc2) : '') + '.' + ptnr2AtomIdField.str(i) + + (altloc2 ? ('%' + altloc2) : '') ) let atomIndices2 = atomIndicesCache[ sele2 ] if (!atomIndices2) { @@ -821,12 +821,8 @@ function processConnections (cif: CifCategories, structure: Structure, asymIdDic var l = atomIndices2!.length if (k > l) { - var tmpA = k - k = l - l = tmpA - var tmpB = atomIndices1 - atomIndices1 = atomIndices2 - atomIndices2 = tmpB + [ k , l ] = [ l , k ]; + [atomIndices1, atomIndices2] = [atomIndices2, atomIndices1] } // console.log( k, l ); From 3445e6565c4ff4a40872dbb27f7d70258bfcc80c Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sun, 28 Apr 2024 16:42:35 -0400 Subject: [PATCH 21/29] fix default export must be CifParser (backwards compatibility) --- src/parser/cif-parser.ts | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/parser/cif-parser.ts b/src/parser/cif-parser.ts index da889e1dc..46f812e75 100644 --- a/src/parser/cif-parser.ts +++ b/src/parser/cif-parser.ts @@ -887,10 +887,9 @@ class CifParser extends StructureParser { const frames = s.frames let currentFrame: NumberArray let currentCoord: number - // - const data = this.isBinary ? CIF.parseBinary(this.streamer.data) : CIF.parseText(this.streamer.data) + const data = this.streamer.isBinary() ? CIF.parseBinary(this.streamer.data) : CIF.parseText(this.streamer.data) const parsed = await data.run() if (parsed.isError) { throw parsed; @@ -1146,4 +1145,4 @@ ParserRegistry.add('cif', CifParser) ParserRegistry.add('mcif', CifParser) ParserRegistry.add('mmcif', CifParser) -export default BinaryCifParser +export default CifParser From c3acca101c83d3714fcb66e90f74fa7d298bd359 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sun, 28 Apr 2024 16:43:17 -0400 Subject: [PATCH 22/29] remove unused code --- src/parser/cif-parser.ts | 18 ++---------------- 1 file changed, 2 insertions(+), 16 deletions(-) diff --git a/src/parser/cif-parser.ts b/src/parser/cif-parser.ts index 46f812e75..791d3ecd2 100644 --- a/src/parser/cif-parser.ts +++ b/src/parser/cif-parser.ts @@ -50,18 +50,6 @@ const valueOrder2bondOrder: Record = { TRIP: 3 } -function trimQuotes (str: string) { - if (str && str[0] === str[ str.length - 1 ] && (str[0] === "'" || str[0] === '"')) { - return str.substring(1, str.length - 1) - } else { - return str - } -} - -function hasValue (d: string) { - return d !== '?' -} - function getBondOrder (valueOrder: string) { switch (valueOrder.toLowerCase()) { case '?': // assume single bond @@ -624,9 +612,8 @@ function processSymmetry (cif: CifCategories, structure: Structure, asymIdDict: } if (cif.symmetry) { - unitcellDict.spacegroup = trimQuotes( - cif.symmetry.getField('space_group_name_H-M')!.str(0) - ) + unitcellDict.spacegroup = cif.symmetry.getField('space_group_name_H-M')!.str(0) + } // origx @@ -724,7 +711,6 @@ function processConnections (cif: CifCategories, structure: Structure, asymIdDic if (sc) { - const reDoubleQuote = /"/g const ap1 = structure.getAtomProxy() const ap2 = structure.getAtomProxy() const atomIndicesCache: {[k: string]: Uint32Array|undefined} = {} From e2b9ec0abae0d0bce96201f3ad4a3510a1663ce1 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sun, 28 Apr 2024 17:03:43 -0400 Subject: [PATCH 23/29] fix: float(i) returns 0 if value is missing valueKind has 3 values: 0 if present, 1 if not present ('.' in Cif), 2 if unknown ('?' in Cif) --- src/parser/cif-parser.ts | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/parser/cif-parser.ts b/src/parser/cif-parser.ts index 791d3ecd2..6e72670cd 100644 --- a/src/parser/cif-parser.ts +++ b/src/parser/cif-parser.ts @@ -1081,20 +1081,20 @@ class CifParser extends StructureParser { } if (field = cif.categories.reflns?.getField('d_resolution_high') ?? cif.categories.refine?.getField('ls_d_res_high')) { - if (Number.isFinite(valData = field.float(0))) { - s.header.resolution = valData + if (field.valueKind(0) === 0) { // is value present? + s.header.resolution = field.float(0) } } if ( field = cif.categories.refine?.getField('ls_R_factor_R_free')) { - if (Number.isFinite(valData = field.float(0))) { - s.header.rFree = valData + if (field.valueKind(0) === 0) { // is value present? + s.header.rFree = field.float(0) } } if ( field = cif.categories.refine?.getField('ls_R_factor_R_work')) { - if (Number.isFinite(valData = field.float(0))) { - s.header.rFree = valData + if (field.valueKind(0) === 0) { // is value present? + s.header.rFree = field.float(0) } } From 72e1106f9b674cf427c80de657336f8fd52dcf58 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sat, 4 May 2024 14:24:35 -0400 Subject: [PATCH 24/29] 4CWU superseded by 6CGV https://www.rcsb.org/structure/removed/4CWU --- examples/scripts/showcase/viruses.js | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/scripts/showcase/viruses.js b/examples/scripts/showcase/viruses.js index 796f72d76..4576b7187 100644 --- a/examples/scripts/showcase/viruses.js +++ b/examples/scripts/showcase/viruses.js @@ -14,7 +14,7 @@ function createElement (name, properties, style) { return el } -var pdbs = [ '1stm', '3nap', '1sid', '2ft1', '4cwu' ] +var pdbs = [ '1stm', '3nap', '1sid', '2ft1', '6cgv' ] var colors = [ 'red', 'yellow', 'green', 'lightblue', 'violet' ] Promise.all(pdbs.map(function (id) { From 0bca72748d5f8f6dc487d2125fd9f45a4edf18e9 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Sat, 4 May 2024 14:29:53 -0400 Subject: [PATCH 25/29] fix: operator expression with parentheses breaks parser When splitting `(1,2,6,10,23,24)` against `(`, the first item is an empty string. The fix consists in filtering-out falsy values from the split array. --- src/parser/cif-parser.ts | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/parser/cif-parser.ts b/src/parser/cif-parser.ts index 6e72670cd..487950cd3 100644 --- a/src/parser/cif-parser.ts +++ b/src/parser/cif-parser.ts @@ -487,8 +487,9 @@ function processSymmetry (cif: CifCategories, structure: Structure, asymIdDict: let md:{[k: string]: Matrix4} = {} let oe = operExpressionField.str(i).replace(/['"]\(|['"]/g, '') + // Example: '(1,2,6,10,23,24)' and '(X0)(1-60)' in 6CGV if (oe.includes(')(') || oe.indexOf('(') > 0) { - const [oe1, oe2] = oe.split('(') + const [oe1, oe2] = oe.split('(').filter(piece => !!piece) const md1 = getMatrixDict(oe1) const md2 = getMatrixDict(oe2) From 1974924ba5ab5e3a6ed680b8e1a5c9b5ac05fd2e Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Tue, 21 May 2024 14:19:19 -0400 Subject: [PATCH 26/29] fix: compressed cif files are parsed as binary --- src/parser/cif-parser.ts | 16 ++++++++++++---- 1 file changed, 12 insertions(+), 4 deletions(-) diff --git a/src/parser/cif-parser.ts b/src/parser/cif-parser.ts index 487950cd3..99cc6b563 100644 --- a/src/parser/cif-parser.ts +++ b/src/parser/cif-parser.ts @@ -23,6 +23,7 @@ import { Structure } from '../ngl'; import StructureBuilder from '../structure/structure-builder'; import { NumberArray } from '../types' import ChemCompMap from '../store/chemcomp-map' +import { uint8ToString } from '../utils' const reAtomSymbol = /^\D{1,2}/ // atom symbol in atom_site_label @@ -856,7 +857,7 @@ function processEntities (cif: CifCategories, structure: Structure, chainIndexDi class CifParser extends StructureParser { get type () { return 'cif' } - get isBinary () { return false} + get isBinary () { return false } async _parse () { // http://mmcif.wwpdb.org/ @@ -875,8 +876,15 @@ class CifParser extends StructureParser { let currentFrame: NumberArray let currentCoord: number - // - const data = this.streamer.isBinary() ? CIF.parseBinary(this.streamer.data) : CIF.parseText(this.streamer.data) + // CIF library expects a string for regular cif/mmCIF files and an ArrayBuffer for binary CIF files. + // As compressed CIF files are returned as an ArrayBuffer from Streamer.read(), they need to be + // explicitly converted to a string. + const data = this.isBinary + ? CIF.parseBinary(this.streamer.data) + : CIF.parseText(this.streamer.compressed + ? uint8ToString(this.streamer.data) + : this.streamer.data + ) const parsed = await data.run() if (parsed.isError) { throw parsed; @@ -1124,7 +1132,7 @@ class CifParser extends StructureParser { class BinaryCifParser extends CifParser { get type () { return 'bcif' } - get isBinary () { return true} + get isBinary () { return true } } ParserRegistry.add('bcif', BinaryCifParser) From f1e647105cee524314290245b8a1c6e8bcd8168e Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Tue, 21 May 2024 15:02:36 -0400 Subject: [PATCH 27/29] fix: alt-loc is always empty The CIF library returns `0` when a string column is converted to an int array. The fix here is to map the string array from the column using the String.charCodeAt() function. --- src/parser/cif-parser.ts | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/parser/cif-parser.ts b/src/parser/cif-parser.ts index 99cc6b563..1e0845b87 100644 --- a/src/parser/cif-parser.ts +++ b/src/parser/cif-parser.ts @@ -979,8 +979,12 @@ class CifParser extends StructureParser { atomStore.serial = atomSite.getField('id')!.toIntArray({start: 0, end: numAtoms}) as unknown as Int32Array atomStore.bfactor = getFieldAsFloat32(atomSite, 'B_iso_or_equiv', numAtoms) atomStore.occupancy = getFieldAsFloat32(atomSite, 'occupancy', numAtoms) - atomStore.altloc = atomSite.getField('label_alt_id')!.toIntArray({array: Uint8Array, start: 0, end: numAtoms}) as unknown as Uint8Array - + + const altlocField = atomSite.getField('label_alt_id') + if (altlocField?.isDefined) { + atomStore.altloc = Uint8Array.from(altlocField.toStringArray(), c => c.charCodeAt(0)) + } + const atomnameField = atomSite.getField('label_atom_id') const elementField = atomSite.getField('type_symbol') resnameField = atomSite.getField('label_comp_id')! From ac675d2d9eca830c3e2d47f04c103138116f5c9f Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Tue, 21 May 2024 15:12:10 -0400 Subject: [PATCH 28/29] update file header --- src/datasource/pdbe-datasource.ts | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/datasource/pdbe-datasource.ts b/src/datasource/pdbe-datasource.ts index b8e5e84b2..8da1d7f02 100644 --- a/src/datasource/pdbe-datasource.ts +++ b/src/datasource/pdbe-datasource.ts @@ -1,6 +1,6 @@ /** - * @file RCSB Datasource - * @author Alexander Rose + * @file PDB Europe Datasource + * @author Paul Pillot * @private */ From cc34e1d61b56fa6aa15f6a7353e4236600d488d3 Mon Sep 17 00:00:00 2001 From: Paul Pillot Date: Wed, 22 May 2024 19:35:07 -0400 Subject: [PATCH 29/29] fix: some entities might be defined but not have any coordinates In that case the `chainIndexDict` does not have the corresponding key. This fix still creates the corresponding `Entity` but with an empty chain list. --- src/parser/cif-parser.ts | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/parser/cif-parser.ts b/src/parser/cif-parser.ts index 1e0845b87..20a236cfa 100644 --- a/src/parser/cif-parser.ts +++ b/src/parser/cif-parser.ts @@ -844,8 +844,9 @@ function processEntities (cif: CifCategories, structure: Structure, chainIndexDi const descriptionField = e.getField('pdbx_description')! const typeField = e.getField('type')! const n = e.rowCount - for (let i = 0; i < n; ++i) { - const chainIndexList: number[] = Array.from(chainIndexDict[ idField.int(i) ]) + for (let i = 0; i < n; ++i) { + // 7a4p has a missing entity in chainIndexDict (entity 20 has no coordinates) + const chainIndexList: number[] = Array.from(chainIndexDict[ idField.int(i) ] ?? []) structure.entityList[ i ] = new Entity( structure, i, descriptionField?.str(i), typeField.str(i) as EntityTypeString, chainIndexList )