/** * Copyright (c) 2017-2018 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author David Sehnal <david.sehnal@gmail.com> * @author Alexander Rose <alexander.rose@weirdbyte.de> */ import { Column, ColumnHelpers } from 'mol-data/db' import { Tensor } from 'mol-math/linear-algebra' import { getNumberType, NumberType, parseInt as fastParseInt, parseFloat as fastParseFloat } from '../common/text/number-parser'; import { Encoding } from '../../common/binary-cif'; import { Tokens } from '../common/text/tokenizer'; import { areValuesEqualProvider } from '../common/text/column/token'; export interface CifFile { readonly name?: string, readonly blocks: ReadonlyArray<CifBlock> } export function CifFile(blocks: ArrayLike<CifBlock>, name?: string): CifFile { return { name, blocks: blocks as any }; } export interface CifFrame { readonly header: string, // Category names stored separately so that the ordering can be preserved. readonly categoryNames: ReadonlyArray<string>, readonly categories: CifCategories } export interface CifBlock extends CifFrame { readonly saveFrames: CifFrame[] } export function CifBlock(categoryNames: string[], categories: CifCategories, header: string, saveFrames: CifFrame[] = []): CifBlock { return { categoryNames, header, categories, saveFrames }; } export function CifSafeFrame(categoryNames: string[], categories: CifCategories, header: string): CifFrame { return { categoryNames, header, categories }; } export type CifCategories = { readonly [name: string]: CifCategory } export interface CifCategory { readonly rowCount: number, readonly name: string, readonly fieldNames: ReadonlyArray<string>, getField(name: string): CifField | undefined } export function CifCategory(name: string, rowCount: number, fieldNames: string[], fields: { [name: string]: CifField }): CifCategory { return { rowCount, name, fieldNames: [...fieldNames], getField(name) { return fields[name]; } }; } export namespace CifCategory { export function empty(name: string): CifCategory { return { rowCount: 0, name, fieldNames: [], getField(name: string) { return void 0; } }; }; export type SomeFields<S> = { [P in keyof S]?: CifField } export type Fields<S> = { [P in keyof S]: CifField } export function ofFields(name: string, fields: { [name: string]: CifField | undefined }): CifCategory { const fieldNames = Object.keys(fields); return { rowCount: fieldNames.length > 0 ? fields[fieldNames[0]]!.rowCount : 0, name, fieldNames, getField(name) { return fields[name]; } }; } } /** * Implementation note: * Always implement without using "this." in any of the interface functions. * This is to ensure that the functions can invoked without having to "bind" them. */ export interface CifField { readonly __array: ArrayLike<any> | undefined, readonly binaryEncoding: Encoding[] | undefined, readonly isDefined: boolean, readonly rowCount: number, str(row: number): string, int(row: number): number, float(row: number): number, valueKind(row: number): Column.ValueKind, areValuesEqual(rowA: number, rowB: number): boolean, toStringArray(params?: Column.ToArrayParams<string>): ReadonlyArray<string>, toIntArray(params?: Column.ToArrayParams<number>): ReadonlyArray<number>, toFloatArray(params?: Column.ToArrayParams<number>): ReadonlyArray<number> } export namespace CifField { export function ofString(value: string) { return ofStrings([value]); } export function ofStrings(values: string[]): CifField { const rowCount = values.length; const str: CifField['str'] = row => { const ret = values[row]; if (!ret || ret === '.' || ret === '?') return ''; return ret; }; const int: CifField['int'] = row => { const v = values[row]; return fastParseInt(v, 0, v.length) || 0; }; const float: CifField['float'] = row => { const v = values[row]; return fastParseFloat(v, 0, v.length) || 0; }; const valueKind: CifField['valueKind'] = row => { const v = values[row], l = v.length; if (l > 1) return Column.ValueKind.Present; if (l === 0) return Column.ValueKind.NotPresent; const c = v.charCodeAt(0); if (c === 46 /* . */) return Column.ValueKind.NotPresent; if (c === 63 /* ? */) return Column.ValueKind.Unknown; return Column.ValueKind.Present; }; return { __array: void 0, binaryEncoding: void 0, isDefined: true, rowCount, str, int, float, valueKind, areValuesEqual: (rowA, rowB) => values[rowA] === values[rowB], toStringArray: params => ColumnHelpers.createAndFillArray(rowCount, str, params), toIntArray: params => ColumnHelpers.createAndFillArray(rowCount, int, params), toFloatArray: params => ColumnHelpers.createAndFillArray(rowCount, float, params) } } export function ofNumbers(values: ArrayLike<number>): CifField { const rowCount = values.length; const str: CifField['str'] = row => { return '' + values[row]; }; const float: CifField['float'] = row => values[row]; const valueKind: CifField['valueKind'] = row => Column.ValueKind.Present; return { __array: void 0, binaryEncoding: void 0, isDefined: true, rowCount, str, int: float, float, valueKind, areValuesEqual: (rowA, rowB) => values[rowA] === values[rowB], toStringArray: params => ColumnHelpers.createAndFillArray(rowCount, str, params), toIntArray: params => ColumnHelpers.createAndFillArray(rowCount, float, params), toFloatArray: params => ColumnHelpers.createAndFillArray(rowCount, float, params) } } export function ofTokens(tokens: Tokens): CifField { const { data, indices, count: rowCount } = tokens; const str: CifField['str'] = row => { const ret = data.substring(indices[2 * row], indices[2 * row + 1]); if (ret === '.' || ret === '?') return ''; return ret; }; const int: CifField['int'] = row => { return fastParseInt(data, indices[2 * row], indices[2 * row + 1]) || 0; }; const float: CifField['float'] = row => { return fastParseFloat(data, indices[2 * row], indices[2 * row + 1]) || 0; }; const valueKind: CifField['valueKind'] = row => { const s = indices[2 * row], l = indices[2 * row + 1] - s; if (l > 1) return Column.ValueKind.Present; if (l === 0) return Column.ValueKind.NotPresent; const v = data.charCodeAt(s); if (v === 46 /* . */) return Column.ValueKind.NotPresent; if (v === 63 /* ? */) return Column.ValueKind.Unknown; return Column.ValueKind.Present; }; return { __array: void 0, binaryEncoding: void 0, isDefined: true, rowCount, str, int, float, valueKind, areValuesEqual: areValuesEqualProvider(tokens), toStringArray: params => ColumnHelpers.createAndFillArray(rowCount, str, params), toIntArray: params => ColumnHelpers.createAndFillArray(rowCount, int, params), toFloatArray: params => ColumnHelpers.createAndFillArray(rowCount, float, params) } } export function ofColumn(column: Column<any>): CifField { const { rowCount, valueKind, areValuesEqual } = column; let str: CifField['str'] let int: CifField['int'] let float: CifField['float'] switch (column.schema.valueType) { case 'float': case 'int': str = row => { return '' + column.value(row); }; int = row => column.value(row); float = row => column.value(row); break case 'str': str = row => column.value(row); int = row => { const v = column.value(row); return fastParseInt(v, 0, v.length) || 0; }; float = row => { const v = column.value(row); return fastParseFloat(v, 0, v.length) || 0; }; break default: throw new Error('unsupported') } return { __array: void 0, binaryEncoding: void 0, isDefined: true, rowCount, str, int, float, valueKind, areValuesEqual, toStringArray: params => ColumnHelpers.createAndFillArray(rowCount, str, params), toIntArray: params => ColumnHelpers.createAndFillArray(rowCount, int, params), toFloatArray: params => ColumnHelpers.createAndFillArray(rowCount, float, params) } } } export function getTensor(category: CifCategory, field: string, space: Tensor.Space, row: number, zeroIndexed: boolean): Tensor.Data { const ret = space.create(); const offset = zeroIndexed ? 0 : 1; if (space.rank === 1) { const rows = space.dimensions[0]; for (let i = 0; i < rows; i++) { const f = category.getField(`${field}[${i + offset}]`); space.set(ret, i, !!f ? f.float(row) : 0.0); } } 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 f = category.getField(`${field}[${i + offset}][${j + offset}]`); space.set(ret, i, j, !!f ? f.float(row) : 0.0); } } } else if (space.rank === 3) { const d0 = space.dimensions[0], d1 = space.dimensions[1], d2 = space.dimensions[2]; for (let i = 0; i < d0; i++) { for (let j = 0; j < d1; j++) { for (let k = 0; k < d2; k++) { const f = category.getField(`${field}[${i + offset}][${j + offset}][${k + offset}]`); space.set(ret, i, j, k, !!f ? f.float(row) : 0.0); } } } } else throw new Error('Tensors with rank > 3 or rank 0 are currently not supported.'); return ret; } export function getCifFieldType(field: CifField): Column.Schema.Int | Column.Schema.Float | Column.Schema.Str { let floatCount = 0, hasString = false, undefinedCount = 0; for (let i = 0, _i = field.rowCount; i < _i; i++) { const k = field.valueKind(i); if (k !== Column.ValueKind.Present) { undefinedCount++; continue; } const type = getNumberType(field.str(i)); if (type === NumberType.Int) continue; else if (type === NumberType.Float) floatCount++; else { hasString = true; break; } } if (hasString || undefinedCount === field.rowCount) return Column.Schema.str; if (floatCount > 0) return Column.Schema.float; return Column.Schema.int; }