/** * Copyright (c) 2017-2018 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author David Sehnal * @author Alexander Rose */ import Iterator from 'mol-data/iterator' import { Column, Table, Database, DatabaseCollection } from 'mol-data/db' import { Tensor } from 'mol-math/linear-algebra' import Encoder from '../encoder' import { ArrayEncoder, ArrayEncoding } from '../../common/binary-cif'; // TODO: support for "coordinate fields", make "coordinate precision" a parameter of the encoder // TODO: automatically detect "precision" of floating point arrays. // TODO: automatically detect "best encoding" for integer arrays. This could be used for "fixed-point" as well. // TODO: add "repeat encoding"? [[1, 2], [1, 2], [1, 2]] --- Repeat ---> [[1, 2], 3] // TODO: Add "higher level fields"? (i.e. generalization of repeat) // TODO: align "data blocks" to 8 byte offsets for fast typed array windows? (prolly needs some testing if this is actually the case too) export interface CIFField { name: string, type: CIFField.Type, valueKind?: (key: Key, data: Data) => Column.ValueKind, defaultFormat?: CIFField.Format, value(key: Key, data: Data): string | number } export namespace CIFField { export const enum Type { Str, Int, Float } export interface Format { digitCount?: number, encoder?: ArrayEncoder, typedArray?: ArrayEncoding.TypedArrayCtor } export function getDigitCount(field: CIFField) { if (field.defaultFormat && typeof field.defaultFormat.digitCount !== 'undefined') return field.defaultFormat.digitCount; return 6; } export function str(name: string, value: (k: K, d: D) => string, params?: { valueKind?: (k: K, d: D) => Column.ValueKind, encoder?: ArrayEncoder }): CIFField { return { name, type: Type.Str, value, valueKind: params && params.valueKind, defaultFormat: params && params.encoder ? { encoder: params.encoder } : void 0 }; } export function int(name: string, value: (k: K, d: D) => number, params?: { valueKind?: (k: K, d: D) => Column.ValueKind, encoder?: ArrayEncoder, typedArray?: ArrayEncoding.TypedArrayCtor }): CIFField { return { name, type: Type.Int, value, valueKind: params && params.valueKind, defaultFormat: params ? { encoder: params.encoder, typedArray: params.typedArray } : void 0 }; } export function float(name: string, value: (k: K, d: D) => number, params?: { valueKind?: (k: K, d: D) => Column.ValueKind, encoder?: ArrayEncoder, typedArray?: ArrayEncoding.TypedArrayCtor, digitCount?: number }): CIFField { return { name, type: Type.Float, value, valueKind: params && params.valueKind, defaultFormat: params ? { encoder: params.encoder, typedArray: params.typedArray, digitCount: typeof params.digitCount !== 'undefined' ? params.digitCount : void 0 } : void 0 }; } } export interface CIFCategory { name: string, fields: CIFField[], data?: Data, rowCount: number, keys?: () => Iterator } export namespace CIFCategory { export interface Provider { (ctx: Ctx): CIFCategory } export function ofTable(name: string, table: Table): CIFCategory> { return { name, fields: cifFieldsFromTableSchema(table._schema), data: table, rowCount: table._rowCount }; } } export interface CIFEncoder extends Encoder { // setFormatter(): void, startDataBlock(header: string): void, writeCategory(category: CIFCategory.Provider, contexts?: Ctx[]): void, getData(): T } export namespace CIFEncoder { export function writeDatabase(encoder: CIFEncoder, name: string, database: Database) { encoder.startDataBlock(name); for (const table of database._tableNames) { encoder.writeCategory(() => CIFCategory.ofTable(table, database[table])); } } export function writeDatabaseCollection(encoder: CIFEncoder, collection: DatabaseCollection) { for (const name of Object.keys(collection)) { writeDatabase(encoder, name, collection[name]) } } } function columnValue(k: string) { return (i: number, d: any) => d[k].value(i); } function columnListValue(k: string) { return (i: number, d: any) => d[k].value(i).join(d[k].schema.separator); } function columnTensorValue(k: string, ...coords: number[]) { return (i: number, d: any) => d[k].schema.space.get(d[k].value(i), ...coords); } function columnValueKind(k: string) { return (i: number, d: any) => d[k].valueKind(i); } function getTensorDefinitions(field: string, space: Tensor.Space) { const fieldDefinitions: CIFField[] = [] const type = CIFField.Type.Float const valueKind = columnValueKind(field) if (space.rank === 1) { const rows = space.dimensions[0] for (let i = 0; i < rows; i++) { const name = `${field}[${i + 1}]` fieldDefinitions.push({ name, type, value: columnTensorValue(field, i), valueKind }) } } else if (space.rank === 2) { const rows = space.dimensions[0], cols = space.dimensions[1] for (let i = 0; i < rows; i++) { for (let j = 0; j < cols; j++) { const name = `${field}[${i + 1}][${j + 1}]` fieldDefinitions.push({ name, type, value: columnTensorValue(field, i, j), valueKind }) } } } else if (space.rank === 3) { const d0 = space.dimensions[0], d1 = space.dimensions[1], d2 = space.dimensions[2] for (let i = 0; i < d0; i++) { for (let j = 0; j < d1; j++) { for (let k = 0; k < d2; k++) { const name = `${field}[${i + 1}][${j + 1}][${k + 1}]` fieldDefinitions.push({ name, type, value: columnTensorValue(field, i, j, k), valueKind }) } } } } else { throw new Error('Tensors with rank > 3 or rank 0 are currently not supported.') } return fieldDefinitions } function cifFieldsFromTableSchema(schema: Table.Schema) { const fields: CIFField[] = []; for (const k of Object.keys(schema)) { const t = schema[k]; if (t.valueType === 'int') { fields.push({ name: k, type: CIFField.Type.Int, value: columnValue(k), valueKind: columnValueKind(k) }); } else if (t.valueType === 'float') { fields.push({ name: k, type: CIFField.Type.Float, value: columnValue(k), valueKind: columnValueKind(k) }); } else if (t.valueType === 'str') { fields.push({ name: k, type: CIFField.Type.Str, value: columnValue(k), valueKind: columnValueKind(k) }); } else if (t.valueType === 'list') { fields.push({ name: k, type: CIFField.Type.Str, value: columnListValue(k), valueKind: columnValueKind(k) }) } else if (t.valueType === 'tensor') { fields.push(...getTensorDefinitions(k, t.space)) } else { throw new Error(`Unknown valueType ${t.valueType}`); } } return fields; }