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+/**
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+ * Copyright (c) 2018 Mol* contributors, licensed under MIT, See LICENSE file for more info.
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+ *
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+ * @author David Sehnal <david.sehnal@gmail.com>
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+ */
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+
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+import Type from '../type'
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+import * as Core from './core'
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+import { Arguments, Argument } from '../symbol'
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+import { symbol } from '../helpers'
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+
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+export namespace Types {
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+ export const ElementSymbol = Type.Value('Structure', 'ElementSymbol');
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+ export const AtomName = Type.Value('Structure', 'AtomName');
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+
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+ export const BondFlag = Type.OneOf('Structure', 'BondFlag', Type.Str, ['covalent', 'metallic', 'ion', 'hydrogen', 'sulfide', 'computed', 'aromatic']);
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+ export const BondFlags = Core.Types.Flags(BondFlag, 'BondFlags');
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+
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+ export const SecondaryStructureFlag = Type.OneOf('Structure', 'SecondaryStructureFlag', Type.Str, ['alpha', 'beta', '3-10', 'pi', 'sheet', 'strand', 'helix', 'turn', 'none']);
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+ export const SecondaryStructureFlags = Core.Types.Flags(SecondaryStructureFlag, 'SecondaryStructureFlag');
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+
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+ export const RingFingerprint = Type.Value('Structure', 'RingFingerprint');
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+ export const EntityType = Type.OneOf('Structure', 'EntityType', Type.Str, ['polymer', 'non-polymer', 'water', 'unknown']);
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+ export const ResidueId = Type.Value('Structure', 'ResidueId');
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+
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+ export const ElementSet = Type.Value('Structure', 'ElementSet');
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+ export const ElementSelection = Type.Value('Structure', 'ElementSelection');
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+ export const ElementReference = Type.Value('Structure', 'ElementReference');
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+
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+ export const ElementSelectionQuery = Core.Types.Fn(ElementSelection, 'ElementSelectionQuery');
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+}
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+
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+const type = {
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+ '@header': 'Types',
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+ elementSymbol: symbol(
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+ Arguments.Dictionary({ 0: Argument(Type.Str) }),
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+ Types.ElementSymbol, 'Create element symbol representation from a string value.'),
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+
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+ atomName: symbol(
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+ Arguments.Dictionary({ 0: Argument(Type.AnyValue) }), Types.AtomName, 'Convert a value to an atom name.'),
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+
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+ entityType: symbol(
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+ Arguments.Dictionary({ 0: Argument(Types.EntityType) }),
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+ Types.EntityType,
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+ `Create normalized representation of entity type: ${Type.oneOfValues(Types.EntityType).join(', ')}.`),
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+
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+ bondFlags: symbol(
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+ Arguments.List(Types.BondFlag),
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+ Types.BondFlags,
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+ `Create bond flags representation from a list of strings. Allowed flags: ${Type.oneOfValues(Types.BondFlag).join(', ')}.`),
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+
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+ ringFingerprint: symbol(
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+ Arguments.List(Types.ElementSymbol, { nonEmpty: true }),
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+ Types.RingFingerprint,
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+ 'Create ring fingerprint from the supplied atom element list.'),
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+
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+ secondaryStructureFlags: symbol(
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+ Arguments.List(Types.SecondaryStructureFlag),
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+ Types.SecondaryStructureFlags,
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+ `Create secondary structure flags representation from a list of strings. Allowed flags: ${Type.oneOfValues(Types.SecondaryStructureFlag).join(', ')}.`),
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+
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+ authResidueId: symbol(Arguments.Dictionary({
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+ 0: Argument(Type.Str, { description: 'auth_asym_id' }),
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+ 1: Argument(Type.Num, { description: 'auth_seq_id' }),
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+ 2: Argument(Type.Str, { description: 'pdbx_PDB_ins_code', isOptional: true })
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+ }), Types.ResidueId, `Residue identifier based on "auth_" annotation.`),
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+ labelResidueId: symbol(Arguments.Dictionary({
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+ 0: Argument(Type.Str, { description: 'label_entity_id' }),
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+ 1: Argument(Type.Str, { description: 'label_asym_id' }),
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+ 2: Argument(Type.Num, { description: 'label_seq_id' }),
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+ 3: Argument(Type.Str, { description: 'pdbx_PDB_ins_code', isOptional: true })
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+ }), Types.ResidueId, `Residue identifier based on mmCIF's "label_" annotation.`)
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+};
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+
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+const slot = {
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+ '@header': 'Iteration Slots',
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+ element: symbol(Arguments.None, Types.ElementReference, 'A reference to the current element.'),
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+ elementSetReduce: symbol(Arguments.None, Type.Variable('a', Type.AnyValue, true), 'Current value of the element set reducer.')
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+}
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+
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+const generator = {
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+ '@header': 'Generators',
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+ all: symbol(Arguments.None, Types.ElementSelectionQuery, 'The entire structure.'),
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+
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+ atomGroups: symbol(Arguments.Dictionary({
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+ 'entity-test': Argument(Type.Bool, { isOptional: true, defaultValue: true, description: 'Test for the 1st atom of every entity' }),
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+ 'chain-test': Argument(Type.Bool, { isOptional: true, defaultValue: true, description: 'Test for the 1st atom of every chain' }),
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+ 'residue-test': Argument(Type.Bool, { isOptional: true, defaultValue: true, description: 'Test for the 1st atom every residue' }),
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+ 'atom-test': Argument(Type.Bool, { isOptional: true, defaultValue: true }),
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+ 'group-by': Argument(Type.Any, { isOptional: true, defaultValue: `atom-key`, description: 'Group atoms to sets based on this property. Default: each atom has its own set' }),
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+ }), Types.ElementSelectionQuery, 'Return all atoms for which the tests are satisfied, grouped into sets.'),
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+
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+ rings: symbol(Arguments.List(Types.RingFingerprint), Types.ElementSelectionQuery, 'Return rings with the specified fingerprint(s). If no fingerprints are given, return all rings.'),
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+
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+ queryInSelection: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery),
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+ query: Argument(Types.ElementSelectionQuery),
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+ 'in-complement': Argument(Type.Bool, { isOptional: true, defaultValue: false })
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+ }), Types.ElementSelectionQuery, 'Executes query only on atoms that are in the source selection.'),
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+
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+ empty: symbol(Arguments.None, Types.ElementSelectionQuery, 'Nada.'),
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+}
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+
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+const modifier = {
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+ '@header': 'Selection Modifications',
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+
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+ queryEach: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery),
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+ query: Argument(Types.ElementSelectionQuery)
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+ }), Types.ElementSelectionQuery, 'Query every atom set in the input selection separately.'),
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+
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+ intersectBy: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery),
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+ by: Argument(Types.ElementSelectionQuery)
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+ }), Types.ElementSelectionQuery, 'Intersect each atom set from the first sequence from atoms in the second one.'),
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+
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+ exceptBy: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery),
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+ by: Argument(Types.ElementSelectionQuery)
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+ }), Types.ElementSelectionQuery, `Remove all atoms from 'selection' that occur in 'by'.`),
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+
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+ unionBy: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery),
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+ by: Argument(Types.ElementSelectionQuery)
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+ }), Types.ElementSelectionQuery, 'For each atom set A in the orginal sequence, combine all atoms sets in the target selection that intersect with A.'),
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+
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+ union: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery)
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+ }), Types.ElementSelectionQuery, 'Collects all atom sets in the sequence into a single atom set.'),
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+
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+ cluster: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery),
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+ 'min-distance': Argument(Type.Num, { isOptional: true, defaultValue: 0 }),
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+ 'max-distance': Argument(Type.Num),
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+ 'min-size': Argument(Type.Num, { description: 'Minimal number of sets to merge, must be at least 2', isOptional: true, defaultValue: 2 }),
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+ 'max-size': Argument(Type.Num, { description: 'Maximal number of sets to merge, if not set, no limit', isOptional: true }),
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+ }), Types.ElementSelectionQuery, 'Combines atom sets that have mutual distance in the interval [min-radius, max-radius]. Minimum/maximum size determines how many atom sets can be combined.'),
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+
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+ includeSurroundings: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery),
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+ radius: Argument(Type.Num),
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+ 'atom-radius': Argument(Type.Num, { isOptional: true, defaultValue: 0, description: 'Value added to each atom before the distance check, for example VDW radius. Using this argument is computationally demanding.' }),
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+ 'as-whole-residues': Argument(Type.Bool, { isOptional: true })
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+ }), Types.ElementSelectionQuery, 'For each atom set in the selection, include all surrouding atoms/residues that are within the specified radius.'),
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+
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+ includeConnected: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery),
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+ 'bond-test': Argument(Type.Bool, { isOptional: true, defaultValue: 'true for covalent bonds' as any }),
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+ 'layer-count': Argument(Type.Num, { isOptional: true, defaultValue: 1, description: 'Number of bonded layers to include.' }),
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+ 'as-whole-residues': Argument(Type.Bool, { isOptional: true })
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+ }), Types.ElementSelectionQuery, 'Pick all atom sets that are connected to the target.'),
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+
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+ expandProperty: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery),
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+ property: Argument(Type.AnyValue)
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+ }), Types.ElementSelectionQuery, 'To each atom set in the selection, add all atoms that have the same property value that was already present in the set.')
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+}
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+
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+const filter = {
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+ '@header': 'Selection Filters',
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+ pick: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery),
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+ test: Argument(Type.Bool)
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+ }), Types.ElementSelectionQuery, 'Pick all atom sets that satisfy the test.'),
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+
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+ withSameAtomProperties: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery),
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+ source: Argument(Types.ElementSelectionQuery),
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+ property: Argument(Type.Any)
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+ }), Types.ElementSelectionQuery, 'Pick all atom sets for which the set of given atom properties is a subset of the source properties.'),
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+
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+ intersectedBy: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery),
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+ by: Argument(Types.ElementSelectionQuery)
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+ }), Types.ElementSelectionQuery, 'Pick all atom sets that have non-zero intersection with the target.'),
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+
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+ within: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery),
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+ target: Argument(Types.ElementSelectionQuery),
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+ 'min-radius': Argument(Type.Num, { isOptional: true, defaultValue: 0 }),
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+ 'max-radius': Argument(Type.Num),
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+ 'atom-radius': Argument(Type.Num, { isOptional: true, defaultValue: 0, description: 'Value added to each atom before the distance check, for example VDW radius. Using this argument is computationally demanding.' }),
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+ invert: Argument(Type.Bool, { isOptional: true, defaultValue: false, description: 'If true, pick only atom sets that are further than the specified radius.' }),
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+ }), Types.ElementSelectionQuery, 'Pick all atom sets from selection that have any atom within the radius of any atom from target.'),
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+
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+ isConnectedTo: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery),
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+ target: Argument(Types.ElementSelectionQuery),
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+ 'bond-test': Argument(Type.Bool, { isOptional: true, defaultValue: 'true for covalent bonds' as any }),
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+ disjunct: Argument(Type.Bool, { isOptional: true, defaultValue: true, description: 'If true, there must exist a bond to an atom that lies outside the given atom set to pass test.' }),
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+ invert: Argument(Type.Bool, { isOptional: true, defaultValue: false, description: 'If true, return atom sets that are not connected.' })
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+ }), Types.ElementSelectionQuery, 'Pick all atom sets that are connected to the target.'),
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+}
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+
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+const combinator = {
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+ '@header': 'Selection Combinators',
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+ intersect: symbol(Arguments.List(Types.ElementSelectionQuery), Types.ElementSelectionQuery, 'Return all unique atom sets that appear in all of the source selections.'),
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+ merge: symbol(Arguments.List(Types.ElementSelectionQuery), Types.ElementSelectionQuery, 'Merges multiple selections into a single one. Only unique atom sets are kept.'),
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+ distanceCluster: symbol(Arguments.Dictionary({
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+ matrix: Argument(Core.Types.List(Core.Types.List(Type.Num)), { description: 'Distance matrix, represented as list of rows (num[][])). Lower triangle is min distance, upper triangle is max distance.' }),
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+ selections: Argument(Core.Types.List(Types.ElementSelectionQuery), { description: 'A list of held selections.' })
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+ }), Types.ElementSelectionQuery, 'Pick combinations of atom sets from the source sequences that are mutually within distances specified by a matrix.')
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+}
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+
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+const atomSet = {
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+ '@header': 'Atom Sets',
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+
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+ atomCount: symbol(Arguments.None, Type.Num),
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+
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+ countQuery: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementSelectionQuery)
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+ }), Type.Num, 'Counts the number of occurences of a specific query inside the current atom set.'),
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+
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+ reduce: symbol(Arguments.Dictionary({
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+ initial: Argument(Type.Variable('a', Type.AnyValue, true), { description: 'Initial value assigned to slot.atom-set-reduce. Current atom is set to the 1st atom of the current set for this.' }),
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+ value: Argument(Type.Variable('a', Type.AnyValue, true), { description: 'Expression executed for each atom in the set' })
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+ }), Type.Variable('a', Type.AnyValue, true), 'Execute the value expression for each atom in the current atom set and return the result. Works the same way as Array.reduce in JavaScript (``result = value(value(...value(initial)))``)'),
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+
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+ propertySet: symbol(Arguments.Dictionary({
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+ 0: Argument(Core.Types.ConstrainedVar),
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+ }), Core.Types.Set(Core.Types.ConstrainedVar), 'Returns a set with all values of the given property in the current atom set.'),
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+}
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+
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+const atomProperty = {
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+ '@header': 'Atom Properties',
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+
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+ core: {
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+ '@header': 'Core Properties',
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+
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+ elementSymbol: atomProp(Types.ElementSymbol),
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+
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+ vdw: atomProp(Type.Num, 'Van der Waals radius'),
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+ mass: atomProp(Type.Num, 'Atomic weight'),
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+ atomicNumber: atomProp(Type.Num, 'Atomic number'),
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+
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+ x: atomProp(Type.Num, 'Cartesian X coordinate'),
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+ y: atomProp(Type.Num, 'Cartesian Y coordinate'),
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+ z: atomProp(Type.Num, 'Cartesian Z coordinate'),
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+
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+ atomKey: atomProp(Type.AnyValue, 'Unique value for each atom. Main use case is grouping of atoms.'),
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+
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+ bondCount: symbol(Arguments.Dictionary({
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+ 0: Argument(Types.ElementReference, { isOptional: true, defaultValue: 'slot.current-atom' }),
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+ flags: Argument(Types.BondFlags, { isOptional: true, defaultValue: 'covalent' as any }),
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+ }), Type.Num, 'Number of bonds (by default only covalent bonds are counted).')
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+ },
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+
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+ topology: {
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+ connectedComponentKey: atomProp(Type.AnyValue, 'Unique value for each connected component.')
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+ },
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+
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+ macromolecular: {
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+ '@header': 'Macromolecular Properties (derived from the mmCIF format)',
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+
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+ authResidueId: atomProp(Types.ResidueId, `type.auth-residue-id symbol executed on current atom's residue`),
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+ labelResidueId: atomProp(Types.ResidueId, `type.label-residue-id symbol executed on current atom's residue`),
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+
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+ residueKey: atomProp(Type.AnyValue, 'Unique value for each tuple ``(label_entity_id,auth_asym_id,auth_seq_id,pdbx_PDB_ins_code)``, main use case is grouping of atoms'),
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+ chainKey: atomProp(Type.AnyValue, 'Unique value for each tuple ``(label_entity_id,auth_asym_id)``, main use case is grouping of atoms'),
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+ entityKey: atomProp(Type.AnyValue, 'Unique value for each tuple ``label_entity_id``, main use case is grouping of atoms'),
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+
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+ isHet: atomProp(Type.Bool, 'Equivalent to atom_site.group_PDB !== ATOM'),
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+
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+ id: atomProp(Type.Num, '_atom_site.id'),
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+
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+ label_atom_id: atomProp(Types.AtomName),
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+ label_alt_id: atomProp(Type.Str),
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+ label_comp_id: atomProp(Type.Str),
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+ label_asym_id: atomProp(Type.Str),
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+ label_entity_id: atomProp(Type.Str),
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+ label_seq_id: atomProp(Type.Num),
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+
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+ auth_atom_id: atomProp(Types.AtomName),
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+ auth_comp_id: atomProp(Type.Str),
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+ auth_asym_id: atomProp(Type.Str),
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+ auth_seq_id: atomProp(Type.Num),
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+
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+ pdbx_PDB_ins_code: atomProp(Type.Str),
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+ pdbx_formal_charge: atomProp(Type.Num),
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+
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+ occupancy: atomProp(Type.Num),
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+ B_iso_or_equiv: atomProp(Type.Num),
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+
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+ entityType: atomProp(Types.EntityType, 'Type of the entity as defined in mmCIF (polymer, non-polymer, water, unknown)'),
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+
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+ secondaryStructureKey: atomProp(Type.AnyValue, 'Unique value for each secondary structure element.'),
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+ secondaryStructureFlags: atomProp(Types.SecondaryStructureFlags),
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+
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+ isModified: atomProp(Type.Bool, 'True if the atom bolongs to modification of a standard residue.'),
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+ modifiedParentName: atomProp(Type.Str, `'3-letter' code of the modifed parent residue.`),
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+ }
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+}
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+
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+const bondProperty = {
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+ '@header': 'Bond Properties',
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+
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+ flags: bondProp(Types.BondFlags),
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+ order: bondProp(Type.Num)
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+}
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+
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+function atomProp(type: Type, description?: string) {
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+ return symbol(Arguments.Dictionary({ 0: Argument(Types.ElementReference, { isOptional: true, defaultValue: 'slot.current-atom' }) }), type, description);
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+}
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+
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+function bondProp(type: Type, description?: string) {
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+ return symbol(Arguments.None, type, description);
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+}
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+
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+export default {
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+ '@header': 'Structure Queries',
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+ type,
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+ slot,
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+ generator,
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+ modifier,
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+ filter,
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+ combinator,
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+ atomSet,
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+ atomProperty,
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+ bondProperty
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+}
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