From 135635ac0673835fda9ea7eda009e327752aee71 Mon Sep 17 00:00:00 2001
From: David Sehnal <david.sehnal@gmail.com>
Date: Sat, 23 Sep 2017 14:47:54 +0200
Subject: [PATCH] Changed data model, updated GRO parser to handle velocities,
arbitrary precision, multiple models
---
README.md | 6 +-
package-lock.json | Bin 0 -> 131693 bytes
package.json | 9 +-
src/{data => reader/cif}/data.ts | 3 -
src/{data => reader/cif}/schema.ts | 3 -
src/reader/common/column.ts | 43 ++++
src/reader/common/spec/fixed-column.spec.ts | 50 +++++
src/reader/common/text/column/__token.ts | 114 ++++++++++
src/reader/common/text/column/fixed.ts | 53 +++++
src/reader/common/text/token-field.ts | 114 ----------
src/reader/common/text/tokenizer.ts | 61 ++++--
src/reader/gro/format.ts | 14 --
src/reader/gro/parser.ts | 206 +++++++++---------
src/reader/gro/schema.d.ts | 40 ++++
src/reader/gro/schema.ts | 40 ----
.../spec/cif.spec.ts} | 5 +-
src/reader/spec/gro.spec.ts | 115 +++++-----
src/script.ts | 84 ++++---
18 files changed, 550 insertions(+), 410 deletions(-)
create mode 100644 package-lock.json
rename src/{data => reader/cif}/data.ts (95%)
rename src/{data => reader/cif}/schema.ts (96%)
create mode 100644 src/reader/common/column.ts
create mode 100644 src/reader/common/spec/fixed-column.spec.ts
create mode 100644 src/reader/common/text/column/__token.ts
create mode 100644 src/reader/common/text/column/fixed.ts
delete mode 100644 src/reader/common/text/token-field.ts
delete mode 100644 src/reader/gro/format.ts
create mode 100644 src/reader/gro/schema.d.ts
delete mode 100644 src/reader/gro/schema.ts
rename src/{data/spec/schema.spec.ts => reader/spec/cif.spec.ts} (95%)
diff --git a/README.md b/README.md
index 5b2a0416a..30294cdc0 100644
--- a/README.md
+++ b/README.md
@@ -43,8 +43,4 @@
TODO
----
-- write about unittest (AR)
-- gro reader
- - read more than one block
- - read velocities
- - detect number of decimal places
+- write about unittest (AR)
\ No newline at end of file
diff --git a/package-lock.json b/package-lock.json
new file mode 100644
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literal 0
HcmV?d00001
diff --git a/package.json b/package.json
index c1de25f15..ddb398263 100644
--- a/package.json
+++ b/package.json
@@ -15,8 +15,13 @@
"script": "./node_modules/.bin/rollup build/js/src/script.js -e fs -f cjs -o build/js/script.js"
},
"jest": {
- "moduleFileExtensions": [ "ts", "js" ],
- "transform": { "\\.ts$": "<rootDir>/node_modules/ts-jest/preprocessor.js" },
+ "moduleFileExtensions": [
+ "ts",
+ "js"
+ ],
+ "transform": {
+ "\\.ts$": "<rootDir>/node_modules/ts-jest/preprocessor.js"
+ },
"testRegex": "\\.spec\\.ts$"
},
"author": "",
diff --git a/src/data/data.ts b/src/reader/cif/data.ts
similarity index 95%
rename from src/data/data.ts
rename to src/reader/cif/data.ts
index 849a0954e..6d85c6a83 100644
--- a/src/data/data.ts
+++ b/src/reader/cif/data.ts
@@ -56,9 +56,6 @@ export interface Field {
int(row: number): number,
float(row: number): number,
- /** The 'intrinsic value' of the field, e.g., array, binary data, ... */
- value(row: number): any,
-
presence(row: number): ValuePresence,
areValuesEqual(rowA: number, rowB: number): boolean,
diff --git a/src/data/schema.ts b/src/reader/cif/schema.ts
similarity index 96%
rename from src/data/schema.ts
rename to src/reader/cif/schema.ts
index c9f1a1a86..9db6cb797 100644
--- a/src/data/schema.ts
+++ b/src/reader/cif/schema.ts
@@ -67,7 +67,6 @@ export namespace Field {
export function str(spec?: Spec) { return createSchema(spec, Str); }
export function int(spec?: Spec) { return createSchema(spec, Int); }
export function float(spec?: Spec) { return createSchema(spec, Float); }
- export function value<T>(spec?: Spec): Schema<T> { return createSchema(spec, Value); }
function create<T>(field: Data.Field, value: (row: number) => T, toArray: Field<T>['toArray']): Field<T> {
return { isDefined: field.isDefined, value, presence: field.presence, areValuesEqual: field.areValuesEqual, stringEquals: field.stringEquals, toArray };
@@ -76,14 +75,12 @@ export namespace Field {
function Str(field: Data.Field) { return create(field, field.str, field.toStringArray); }
function Int(field: Data.Field) { return create(field, field.int, field.toIntArray); }
function Float(field: Data.Field) { return create(field, field.float, field.toFloatArray); }
- function Value(field: Data.Field) { return create(field, field.value, () => { throw Error('not supported'); }); }
const DefaultUndefined: Data.Field = {
isDefined: false,
str: row => null,
int: row => 0,
float: row => 0,
- value: row => null,
presence: row => Data.ValuePresence.NotSpecified,
areValuesEqual: (rowA, rowB) => true,
diff --git a/src/reader/common/column.ts b/src/reader/common/column.ts
new file mode 100644
index 000000000..6a2cd768b
--- /dev/null
+++ b/src/reader/common/column.ts
@@ -0,0 +1,43 @@
+/*
+ * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+export type ArrayType = string[] | number[] | Float32Array | Float64Array | Int8Array | Int16Array | Int32Array | Uint8Array | Uint16Array | Uint32Array
+export type ColumnType = typeof ColumnType.str | typeof ColumnType.int | typeof ColumnType.float
+
+export namespace ColumnType {
+ export const str = { '@type': '' as string, kind: 'str' as 'str' };
+ export const int = { '@type': 0 as number, kind: 'int' as 'int' };
+ export const float = { '@type': 0 as number, kind: 'float' as 'float' };
+}
+
+export interface Column<T> {
+ readonly isColumnDefined: boolean,
+ readonly rowCount: number,
+ value(row: number): T,
+ toArray(ctor?: (size: number) => ArrayType, startRow?: number, endRowExclusive?: number): ReadonlyArray<T>
+}
+
+export function UndefinedColumn<T extends ColumnType>(rowCount: number, type: T): Column<T['@type']> {
+ const value: Column<T['@type']>['value'] = type.kind === 'str' ? row => '' : row => 0;
+ return {
+ isColumnDefined: false,
+ rowCount,
+ value,
+ toArray(ctor, s, e) {
+ const { array } = createArray(rowCount, ctor, s, e);
+ for (let i = 0, _i = array.length; i < _i; i++) array[i] = value(0)
+ return array;
+ }
+ }
+}
+
+/** A helped function for Column.toArray */
+export function createArray(rowCount: number, ctor?: (size: number) => ArrayType, start?: number, end?: number) {
+ const c = typeof ctor !== 'undefined' ? ctor : (s: number) => new Array(s);
+ const s = typeof start !== 'undefined' ? Math.max(Math.min(start, rowCount - 1), 0) : 0;
+ const e = typeof end !== 'undefined' ? Math.min(end, rowCount) : rowCount;
+ return { array: c(e - s) as any[], start: s, end: e };
+}
\ No newline at end of file
diff --git a/src/reader/common/spec/fixed-column.spec.ts b/src/reader/common/spec/fixed-column.spec.ts
new file mode 100644
index 000000000..4aa5e3f24
--- /dev/null
+++ b/src/reader/common/spec/fixed-column.spec.ts
@@ -0,0 +1,50 @@
+/*
+ * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import FixedColumn from '../text/column/fixed'
+import { ColumnType } from '../../common/column'
+
+const lines = [
+ '1.123 abc',
+ '1.00 a',
+ '1.1 bcd ',
+ '',
+ ' 5'
+]
+
+const data = lines.join('\n');
+
+const linesTokens = (function () {
+ const tokens: number[] = [];
+ let last = 0;
+ for (const l of lines) {
+ tokens.push(last, last + l.length);
+ last += l.length + 1;
+ }
+ if (tokens[tokens.length - 1] > data.length) tokens[tokens.length - 1] = data.length;
+ return tokens;
+}());
+
+describe('fixed text column', () => {
+ const col = FixedColumn({ data, lines: linesTokens, rowCount: lines.length });
+ const col1 = col(0, 5, ColumnType.float);
+ const col2 = col(5, 4, ColumnType.str);
+ it('number', () => {
+ expect(col1.value(0)).toBe(1.123);
+ expect(col1.value(1)).toBe(1.0);
+ expect(col1.value(2)).toBe(1.1);
+ expect(col1.value(3)).toBe(0);
+ expect(col1.value(4)).toBe(5);
+ })
+ it('str', () => {
+ expect(col2.value(0)).toBe('abc');
+ expect(col2.value(1)).toBe('a');
+ expect(col2.value(2)).toBe('bc');
+ expect(col2.value(3)).toBe('');
+ expect(col2.value(4)).toBe('');
+ })
+});
diff --git a/src/reader/common/text/column/__token.ts b/src/reader/common/text/column/__token.ts
new file mode 100644
index 000000000..87326c26d
--- /dev/null
+++ b/src/reader/common/text/column/__token.ts
@@ -0,0 +1,114 @@
+// /*
+// * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info.
+// *
+// * @author David Sehnal <david.sehnal@gmail.com>
+// */
+
+// import * as Data from '../../../../data/data'
+// import { parseInt as fastParseInt, parseFloat as fastParseFloat } from '../number-parser'
+// import { Tokens } from '../tokenizer'
+// import ShortStringPool from '../../../../utils/short-string-pool'
+
+// export function createTokenFields(data: string, fields: string[], tokens: Tokens): { [name: string]: Data.Field } {
+// const fi: TokenFieldInfo = { data, fieldCount: fields.length, tokens: tokens.indices };
+// const categoryFields = Object.create(null);
+// for (let i = 0; i < fi.fieldCount; ++i) {
+// categoryFields[fields[i]] = TokenField(fi, i);
+// }
+// return categoryFields;
+// }
+
+// export interface TokenFieldInfo {
+// data: string,
+// tokens: ArrayLike<number>,
+// fieldCount: number,
+// isCif?: boolean
+// }
+
+// export function TokenField(info: TokenFieldInfo, index: number): Data.Field {
+// const { data, tokens, fieldCount, isCif = false } = info;
+// const stringPool = ShortStringPool.create();
+
+// const str: Data.Field['str'] = isCif ? row => {
+// const i = (row * fieldCount + index) * 2;
+// const ret = ShortStringPool.get(stringPool, data.substring(tokens[i], tokens[i + 1]));
+// if (ret === '.' || ret === '?') return null;
+// return ret;
+// } : row => {
+// const i = (row * fieldCount + index) * 2;
+// return ShortStringPool.get(stringPool, data.substring(tokens[i], tokens[i + 1]));
+// };
+
+// const int: Data.Field['int'] = row => {
+// const i = (row * fieldCount + index) * 2;
+// return fastParseInt(data, tokens[i], tokens[i + 1]) || 0;
+// };
+
+// const float: Data.Field['float'] = row => {
+// const i = (row * fieldCount + index) * 2;
+// return fastParseFloat(data, tokens[i], tokens[i + 1]) || 0;
+// };
+
+// const presence: Data.Field['presence'] = isCif ? row => {
+// const i = 2 * (row * fieldCount + index);
+// const s = tokens[i];
+// if (tokens[i + 1] - s !== 1) return Data.ValuePresence.Present;
+// const v = data.charCodeAt(s);
+// if (v === 46 /* . */) return Data.ValuePresence.NotSpecified;
+// if (v === 63 /* ? */) return Data.ValuePresence.Unknown;
+// return Data.ValuePresence.Present;
+// } : row => {
+// const i = 2 * (row * fieldCount + index);
+// return tokens[i] === tokens[i + 1] ? Data.ValuePresence.NotSpecified : Data.ValuePresence.Present
+// };
+
+// return {
+// isDefined: true,
+// str,
+// int,
+// float,
+// value: str,
+// presence,
+// areValuesEqual: (rowA, rowB) => {
+// const aI = (rowA * fieldCount + index) * 2, aS = tokens[aI];
+// const bI = (rowB * fieldCount + index) * 2, bS = tokens[bI];
+// const len = tokens[aI + 1] - aS;
+// if (len !== tokens[bI + 1] - bS) return false;
+// for (let i = 0; i < len; i++) {
+// if (data.charCodeAt(i + aS) !== data.charCodeAt(i + bS)) {
+// return false;
+// }
+// }
+// return true;
+// },
+// stringEquals: (row, value) => {
+// const aI = (row * fieldCount + index) * 2;
+// const s = tokens[aI];
+// if (!value) return presence(row) !== Data.ValuePresence.Present;
+// const len = value.length;
+// if (len !== tokens[aI + 1] - s) return false;
+// for (let i = 0; i < len; i++) {
+// if (data.charCodeAt(i + s) !== value.charCodeAt(i)) return false;
+// }
+// return true;
+// },
+// toStringArray: (startRow, endRowExclusive, ctor) => {
+// const count = endRowExclusive - startRow;
+// const ret = ctor(count) as any;
+// for (let i = 0; i < count; i++) { ret[i] = str(startRow + i); }
+// return ret;
+// },
+// toIntArray: (startRow, endRowExclusive, ctor) => {
+// const count = endRowExclusive - startRow;
+// const ret = ctor(count) as any;
+// for (let i = 0; i < count; i++) { ret[i] = int(startRow + i); }
+// return ret;
+// },
+// toFloatArray: (startRow, endRowExclusive, ctor) => {
+// const count = endRowExclusive - startRow;
+// const ret = ctor(count) as any;
+// for (let i = 0; i < count; i++) { ret[i] = float(startRow + i); }
+// return ret;
+// }
+// }
+// }
\ No newline at end of file
diff --git a/src/reader/common/text/column/fixed.ts b/src/reader/common/text/column/fixed.ts
new file mode 100644
index 000000000..e7df1e074
--- /dev/null
+++ b/src/reader/common/text/column/fixed.ts
@@ -0,0 +1,53 @@
+/*
+ * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import { Column, ColumnType, createArray } from '../../column'
+import { trimStr } from '../tokenizer'
+import { parseIntSkipLeadingWhitespace, parseFloatSkipLeadingWhitespace } from '../number-parser'
+
+export interface FixedColumnInfo {
+ data: string,
+ lines: ArrayLike<number>,
+ rowCount: number
+}
+
+export default function FixedColumnProvider(info: FixedColumnInfo) {
+ return function<T extends ColumnType>(offset: number, width: number, type: T) {
+ return FixedColumn(info, offset, width, type);
+ }
+}
+
+function getArrayValues(value: (row: number) => any, target: any[], start: number) {
+ for (let i = 0, _e = target.length; i < _e; i++) target[i] = value(start + i);
+ return target;
+}
+
+export function FixedColumn<T extends ColumnType>(info: FixedColumnInfo, offset: number, width: number, type: T): Column<T['@type']> {
+ const { data, lines, rowCount } = info;
+ const { kind } = type;
+
+ const value: Column<T['@type']>['value'] = kind === 'str' ? row => {
+ let s = lines[2 * row] + offset, e = s + width, le = lines[2 * row + 1];
+ if (s >= le) return '';
+ if (e > le) e = le;
+ return trimStr(data, s, e);
+ } : kind === 'int' ? row => {
+ const s = lines[2 * row] + offset, e = s + width;
+ return parseIntSkipLeadingWhitespace(data, s, e);
+ } : row => {
+ const s = lines[2 * row] + offset, e = s + width;
+ return parseFloatSkipLeadingWhitespace(data, s, e);
+ }
+ return {
+ isColumnDefined: true,
+ rowCount,
+ value,
+ toArray(ctor, s, e) {
+ const { array, start } = createArray(rowCount, ctor, s, e);
+ return getArrayValues(value, array, start);
+ }
+ };
+}
\ No newline at end of file
diff --git a/src/reader/common/text/token-field.ts b/src/reader/common/text/token-field.ts
deleted file mode 100644
index 849d7cb84..000000000
--- a/src/reader/common/text/token-field.ts
+++ /dev/null
@@ -1,114 +0,0 @@
-/*
- * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info.
- *
- * @author David Sehnal <david.sehnal@gmail.com>
- */
-
-import * as Data from '../../../data/data'
-import { parseInt as fastParseInt, parseFloat as fastParseFloat } from './number-parser'
-import { Tokens } from './tokenizer'
-import ShortStringPool from '../../../utils/short-string-pool'
-
-export function createTokenFields(data: string, fields: string[], tokens: Tokens): { [name: string]: Data.Field } {
- const fi: TokenFieldInfo = { data, fieldCount: fields.length, tokens: tokens.indices };
- const categoryFields = Object.create(null);
- for (let i = 0; i < fi.fieldCount; ++i) {
- categoryFields[fields[i]] = TokenField(fi, i);
- }
- return categoryFields;
-}
-
-export interface TokenFieldInfo {
- data: string,
- tokens: ArrayLike<number>,
- fieldCount: number,
- isCif?: boolean
-}
-
-export function TokenField(info: TokenFieldInfo, index: number): Data.Field {
- const { data, tokens, fieldCount, isCif = false } = info;
- const stringPool = ShortStringPool.create();
-
- const str: Data.Field['str'] = isCif ? row => {
- const i = (row * fieldCount + index) * 2;
- const ret = ShortStringPool.get(stringPool, data.substring(tokens[i], tokens[i + 1]));
- if (ret === '.' || ret === '?') return null;
- return ret;
- } : row => {
- const i = (row * fieldCount + index) * 2;
- return ShortStringPool.get(stringPool, data.substring(tokens[i], tokens[i + 1]));
- };
-
- const int: Data.Field['int'] = row => {
- const i = (row * fieldCount + index) * 2;
- return fastParseInt(data, tokens[i], tokens[i + 1]) || 0;
- };
-
- const float: Data.Field['float'] = row => {
- const i = (row * fieldCount + index) * 2;
- return fastParseFloat(data, tokens[i], tokens[i + 1]) || 0;
- };
-
- const presence: Data.Field['presence'] = isCif ? row => {
- const i = 2 * (row * fieldCount + index);
- const s = tokens[i];
- if (tokens[i + 1] - s !== 1) return Data.ValuePresence.Present;
- const v = data.charCodeAt(s);
- if (v === 46 /* . */) return Data.ValuePresence.NotSpecified;
- if (v === 63 /* ? */) return Data.ValuePresence.Unknown;
- return Data.ValuePresence.Present;
- } : row => {
- const i = 2 * (row * fieldCount + index);
- return tokens[i] === tokens[i + 1] ? Data.ValuePresence.NotSpecified : Data.ValuePresence.Present
- };
-
- return {
- isDefined: true,
- str,
- int,
- float,
- value: str,
- presence,
- areValuesEqual: (rowA, rowB) => {
- const aI = (rowA * fieldCount + index) * 2, aS = tokens[aI];
- const bI = (rowB * fieldCount + index) * 2, bS = tokens[bI];
- const len = tokens[aI + 1] - aS;
- if (len !== tokens[bI + 1] - bS) return false;
- for (let i = 0; i < len; i++) {
- if (data.charCodeAt(i + aS) !== data.charCodeAt(i + bS)) {
- return false;
- }
- }
- return true;
- },
- stringEquals: (row, value) => {
- const aI = (row * fieldCount + index) * 2;
- const s = tokens[aI];
- if (!value) return presence(row) !== Data.ValuePresence.Present;
- const len = value.length;
- if (len !== tokens[aI + 1] - s) return false;
- for (let i = 0; i < len; i++) {
- if (data.charCodeAt(i + s) !== value.charCodeAt(i)) return false;
- }
- return true;
- },
- toStringArray: (startRow, endRowExclusive, ctor) => {
- const count = endRowExclusive - startRow;
- const ret = ctor(count) as any;
- for (let i = 0; i < count; i++) { ret[i] = str(startRow + i); }
- return ret;
- },
- toIntArray: (startRow, endRowExclusive, ctor) => {
- const count = endRowExclusive - startRow;
- const ret = ctor(count) as any;
- for (let i = 0; i < count; i++) { ret[i] = int(startRow + i); }
- return ret;
- },
- toFloatArray: (startRow, endRowExclusive, ctor) => {
- const count = endRowExclusive - startRow;
- const ret = ctor(count) as any;
- for (let i = 0; i < count; i++) { ret[i] = float(startRow + i); }
- return ret;
- }
- }
-}
\ No newline at end of file
diff --git a/src/reader/common/text/tokenizer.ts b/src/reader/common/text/tokenizer.ts
index 79cabe100..b957a35b1 100644
--- a/src/reader/common/text/tokenizer.ts
+++ b/src/reader/common/text/tokenizer.ts
@@ -6,7 +6,7 @@
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
-export interface State<Info = any, TokenType = any> {
+export interface State<TokenType = any> {
data: string
position: number
@@ -16,12 +16,10 @@ export interface State<Info = any, TokenType = any> {
currentTokenStart: number
currentTokenEnd: number
- currentTokenType: TokenType,
-
- info: Info
+ currentTokenType: TokenType
}
-export function State<Info, TokenType>(data: string, info?: Info, initialTokenType?: TokenType): State<Info, TokenType> {
+export function State<TokenType>(data: string, initialTokenType?: TokenType): State<TokenType> {
return {
data,
position: 0,
@@ -29,37 +27,53 @@ export function State<Info, TokenType>(data: string, info?: Info, initialTokenTy
currentLineNumber: 1,
currentTokenStart: 0,
currentTokenEnd: 0,
- currentTokenType: initialTokenType!,
- info: info!
+ currentTokenType: initialTokenType!
};
}
+export function getTokenString(state: State) {
+ return state.data.substring(state.currentTokenStart, state.currentTokenEnd);
+}
+
/**
* Eat everything until a newline occurs.
*/
export function eatLine(state: State) {
+ const { data } = state;
while (state.position < state.length) {
- switch (state.data.charCodeAt(state.position)) {
+ switch (data.charCodeAt(state.position)) {
case 10: // \n
- state.currentTokenEnd = state.position
- ++state.position
- ++state.currentLineNumber
- return
+ state.currentTokenEnd = state.position;
+ ++state.position;
+ ++state.currentLineNumber;
+ return;
case 13: // \r
- state.currentTokenEnd = state.position
- ++state.position
- ++state.currentLineNumber
- if (state.data.charCodeAt(state.position) === 10) {
- ++state.position
+ state.currentTokenEnd = state.position;
+ ++state.position;
+ ++state.currentLineNumber;
+ if (data.charCodeAt(state.position) === 10) {
+ ++state.position;
}
- return
+ return;
default:
- ++state.position
+ ++state.position;
+ break;
}
}
state.currentTokenEnd = state.position;
}
+/** Sets the current token start to the current position */
+export function markStart(state: State) {
+ state.currentTokenStart = state.position;
+}
+
+/** Sets the current token start to current position and moves to the next line. */
+export function markLine(state: State) {
+ state.currentTokenStart = state.position;
+ eatLine(state);
+}
+
/**
* Eat everything until a whitespace/newline occurs.
*/
@@ -129,6 +143,15 @@ export function trim(state: State, start: number, end: number) {
state.position = end;
}
+export function trimStr(data: string, start: number, end: number) {
+ let s = start, e = end - 1;
+ let c = data.charCodeAt(s);
+ while ((c === 9 || c === 32) && s <= e) c = data.charCodeAt(++s);
+ c = data.charCodeAt(e);
+ while ((c === 9 || c === 32) && e >= s) c = data.charCodeAt(--e);
+ return data.substring(s, e + 1);
+}
+
export interface Tokens {
indicesLenMinus2: number,
count: number,
diff --git a/src/reader/gro/format.ts b/src/reader/gro/format.ts
deleted file mode 100644
index ce24a7978..000000000
--- a/src/reader/gro/format.ts
+++ /dev/null
@@ -1,14 +0,0 @@
-/*
- * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info.
- *
- * @author Alexander Rose <alexander.rose@weirdbyte.de>
- * @author David Sehnal <david.sehnal@gmail.com>
- */
-
-import schema from './schema'
-import parse from './parser'
-
-export default {
- parse,
- schema
-};
\ No newline at end of file
diff --git a/src/reader/gro/parser.ts b/src/reader/gro/parser.ts
index 7c41e81bb..f4560630e 100644
--- a/src/reader/gro/parser.ts
+++ b/src/reader/gro/parser.ts
@@ -5,77 +5,71 @@
* @author David Sehnal <david.sehnal@gmail.com>
*/
-import { State as TokenizerState, Tokens, eatLine, skipWhitespace, eatValue, trim } from '../common/text/tokenizer'
-import { parseInt } from '../common/text/number-parser'
-import { createTokenFields } from '../common/text/token-field'
-import * as Data from '../../data/data'
+import { State as TokenizerState, Tokens, markLine, getTokenString } from '../common/text/tokenizer'
+import FixedColumn from '../common/text/column/fixed'
+import { ColumnType, UndefinedColumn } from '../common/column'
+import * as Schema from './schema'
import Result from '../result'
-interface StateInfo {
- numberOfAtoms: number
- hasVelocities: boolean
- numberOfDecimalPlaces: number
+interface State {
+ tokenizer: TokenizerState,
+ header: Schema.Header,
+ numberOfAtoms: number,
}
-type State = TokenizerState<StateInfo>
+function createEmptyHeader(): Schema.Header {
+ return {
+ title: '',
+ timeInPs: 0,
+ hasVelocities: false,
+ precision: { position: 0, velocity: 0 },
+ box: [0, 0, 0]
+ };
+}
-function createState(data: string): State {
- return TokenizerState(data, { numberOfAtoms: 0, hasVelocities: false, numberOfDecimalPlaces: 3 });
+function createState(tokenizer: TokenizerState): State {
+ return {
+ tokenizer,
+ header: createEmptyHeader(),
+ numberOfAtoms: 0
+ };
}
/**
* title string (free format string, optional time in ps after 't=')
*/
-function handleTitleString(state: State, tokens: Tokens) {
- eatLine(state)
- // console.log('title', state.data.substring(state.currentTokenStart, state.currentTokenEnd))
- let start = state.currentTokenStart
- let end = state.currentTokenEnd
- let valueStart = state.currentTokenStart
- let valueEnd = start
-
- while (valueEnd < end && !isTime(state.data, valueEnd)) ++valueEnd;
+function handleTitleString(state: State) {
+ const { tokenizer, header } = state;
+ markLine(tokenizer);
- if (isTime(state.data, valueEnd)) {
- let timeStart = valueEnd + 2
+ let line = getTokenString(tokenizer);
- while (valueEnd > start && isSpaceOrComma(state.data, valueEnd - 1)) --valueEnd;
- Tokens.add(tokens, valueStart, valueEnd) // title
+ // skip potential empty lines...
+ if (line.trim().length === 0) {
+ markLine(tokenizer);
+ line = getTokenString(tokenizer);
+ }
- while (timeStart < end && state.data.charCodeAt(timeStart) === 32) ++timeStart;
- while (valueEnd > timeStart && state.data.charCodeAt(valueEnd - 1) === 32) --valueEnd;
- Tokens.add(tokens, timeStart, end) // time
+ const timeOffset = line.lastIndexOf('t=');
+ if (timeOffset >= 0) {
+ header.timeInPs = parseFloat(line.substring(timeOffset + 2));
+ header.title = line.substring(0, timeOffset).trim();
+ if (header.title && header.title[header.title.length - 1] === ',') {
+ header.title = header.title.substring(0, header.title.length - 1);
+ }
} else {
- Tokens.add(tokens, valueStart, valueEnd) // title
- Tokens.add(tokens, valueEnd, valueEnd) // empty token for time
+ header.title = line;
}
}
-function isSpaceOrComma(data: string, position: number): boolean {
- const c = data.charCodeAt(position);
- return c === 32 || c === 44
-}
-
-function isTime(data: string, position: number): boolean {
- // T/t
- const c = data.charCodeAt(position);
- if (c !== 84 && c !== 116) return false;
- // =
- if (data.charCodeAt(position + 1) !== 61) return false;
-
- return true;
-}
-
/**
* number of atoms (free format integer)
*/
-function handleNumberOfAtoms(state: State, tokens: Tokens) {
- skipWhitespace(state)
- state.currentTokenStart = state.position
- eatValue(state)
- state.info.numberOfAtoms = parseInt(state.data, state.currentTokenStart, state.currentTokenEnd)
- Tokens.add(tokens, state.currentTokenStart, state.currentTokenEnd)
- eatLine(state)
+function handleNumberOfAtoms(state: State) {
+ const { tokenizer } = state;
+ markLine(tokenizer);
+ const line = getTokenString(tokenizer);
+ state.numberOfAtoms = parseInt(line);
}
/**
@@ -94,33 +88,46 @@ function handleNumberOfAtoms(state: State, tokens: Tokens) {
* position (in nm, x y z in 3 columns, each 8 positions with 3 decimal places)
* velocity (in nm/ps (or km/s), x y z in 3 columns, each 8 positions with 4 decimal places)
*/
-function handleAtoms(state: State) {
- const fieldSizes = [ 5, 5, 5, 5, 8, 8, 8, 8, 8, 8 ];
- const fields = [ 'residueNumber', 'residueName', 'atomName', 'atomNumber', 'x', 'y', 'z' ]
- if (state.info.hasVelocities) {
- fields.push('vx', 'vy', 'vz')
- }
-
- const fieldCount = fields.length
- const tokens = Tokens.create(state.info.numberOfAtoms * 2 * fieldCount)
+function handleAtoms(state: State): Schema.Atoms {
+ const { tokenizer, numberOfAtoms } = state;
+ const lineTokens = Tokens.create(numberOfAtoms * 2);
- let start: number;
- let end: number;
-
- for (let i = 0, _i = state.info.numberOfAtoms; i < _i; ++i) {
- state.currentTokenStart = state.position;
- end = state.currentTokenStart;
- for (let j = 0; j < fieldCount; ++j) {
- start = end;
- end = start + fieldSizes[j];
-
- trim(state, start, end);
- Tokens.addUnchecked(tokens, state.currentTokenStart, state.currentTokenEnd);
- }
- eatLine(state)
+ for (let i = 0; i < numberOfAtoms; i++) {
+ markLine(tokenizer);
+ Tokens.addUnchecked(lineTokens, tokenizer.currentTokenStart, tokenizer.currentTokenEnd);
}
- return Data.Category(state.info.numberOfAtoms, createTokenFields(state.data, fields, tokens));
+ const lines = lineTokens.indices;
+ const positionSample = tokenizer.data.substring(lines[0], lines[1]).substring(20);
+ const precisions = positionSample.match(/\.\d+/g)!;
+ const hasVelocities = precisions.length === 6;
+ state.header.hasVelocities = hasVelocities;
+ state.header.precision.position = precisions[0].length - 1;
+ state.header.precision.velocity = hasVelocities ? precisions[3].length - 1 : 0;
+
+ const pO = 20;
+ const pW = state.header.precision.position + 5;
+ const vO = pO + 3 * pW;
+ const vW = state.header.precision.velocity + 4;
+
+ const col = FixedColumn({ data: tokenizer.data, lines, rowCount: state.numberOfAtoms });
+ const undef = UndefinedColumn(state.numberOfAtoms, ColumnType.float);
+
+ const ret = {
+ count: state.numberOfAtoms,
+ residueNumber: col(0, 5, ColumnType.int),
+ residueName: col(5, 5, ColumnType.str),
+ atomName: col(10, 5, ColumnType.str),
+ atomNumber: col(15, 5, ColumnType.int),
+ x: col(pO, pW, ColumnType.float),
+ y: col(pO + pW, pW, ColumnType.float),
+ z: col(pO + 2 * pW, pW, ColumnType.float),
+ vx: hasVelocities ? col(vO, vW, ColumnType.float) : undef,
+ vy: hasVelocities ? col(vO + vW, vW, ColumnType.float) : undef,
+ vz: hasVelocities ? col(vO + 2 * vW, vW, ColumnType.float) : undef,
+ };
+
+ return ret;
}
/**
@@ -129,35 +136,32 @@ function handleAtoms(state: State) {
* the last 6 values may be omitted (they will be set to zero).
* Gromacs only supports boxes with v1(y)=v1(z)=v2(z)=0.
*/
-function handleBoxVectors(state: State, tokens: Tokens) {
- // just read the first three values, ignore any remaining
- for (let i = 0; i < 3; ++i) {
- skipWhitespace(state);
- state.currentTokenStart = state.position;
- eatValue(state);
- Tokens.add(tokens, state.currentTokenStart, state.currentTokenEnd);
- }
+function handleBoxVectors(state: State) {
+ const { tokenizer } = state;
+ markLine(tokenizer);
+ const values = getTokenString(tokenizer).trim().split(/\s+/g);
+ state.header.box = [+values[0], +values[1], +values[2]];
}
-function parseInternal(data: string): Result<Data.File> {
- const state = createState(data);
-
- const headerFields = ['title', 'timeInPs', 'numberOfAtoms', 'boxX', 'boxY', 'boxZ'];
- const headerTokens = Tokens.create(2 * headerFields.length);
-
- handleTitleString(state, headerTokens);
- handleNumberOfAtoms(state, headerTokens);
- const atoms = handleAtoms(state);
- handleBoxVectors(state, headerTokens);
-
- const block = Data.Block({
- header: Data.Category(1, createTokenFields(data, headerFields, headerTokens)),
- atoms
- });
+function parseInternal(data: string): Result<Schema.File> {
+ const tokenizer = TokenizerState(data);
+
+ const structures: Schema.Structure[] = [];
+ while (tokenizer.position < data.length) {
+ const state = createState(tokenizer);
+ handleTitleString(state);
+ handleNumberOfAtoms(state);
+ const atoms = handleAtoms(state);
+ handleBoxVectors(state);
+ structures.push({ header: state.header, atoms });
+ }
- return Result.success(Data.File([block]));
+ const result: Schema.File = { structures };
+ return Result.success(result);
}
-export default function parse(data: string) {
+export function parse(data: string) {
return parseInternal(data);
-}
\ No newline at end of file
+}
+
+export default parse;
\ No newline at end of file
diff --git a/src/reader/gro/schema.d.ts b/src/reader/gro/schema.d.ts
new file mode 100644
index 000000000..1d49d9641
--- /dev/null
+++ b/src/reader/gro/schema.d.ts
@@ -0,0 +1,40 @@
+/*
+ * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import { Column } from '../common/column'
+
+export interface Header {
+ title: string,
+ timeInPs: number,
+ /** number of decimal places */
+ precision: { position: number, velocity: number },
+ hasVelocities: boolean,
+ box: [number, number, number]
+}
+
+export interface Atoms {
+ count: number,
+ residueNumber: Column<number>,
+ residueName: Column<string>,
+ atomName: Column<string>,
+ atomNumber: Column<number>,
+ x: Column<number>,
+ y: Column<number>,
+ z: Column<number>,
+ vx: Column<number>,
+ vy: Column<number>,
+ vz: Column<number>
+}
+
+export interface Structure {
+ header: Readonly<Header>,
+ atoms: Readonly<Atoms>
+}
+
+export interface File {
+ structures: Structure[]
+}
\ No newline at end of file
diff --git a/src/reader/gro/schema.ts b/src/reader/gro/schema.ts
deleted file mode 100644
index d8e9c576a..000000000
--- a/src/reader/gro/schema.ts
+++ /dev/null
@@ -1,40 +0,0 @@
-/*
- * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info.
- *
- * @author Alexander Rose <alexander.rose@weirdbyte.de>
- * @author David Sehnal <david.sehnal@gmail.com>
- */
-
-import * as Schema from '../../data/schema'
-import * as Data from '../../data/data'
-
-const str = Schema.Field.str()
-const int = Schema.Field.int()
-const float = Schema.Field.float()
-
-const header = {
- 'title': str,
- 'timeInPs': float,
- 'numberOfAtoms': int,
- 'boxX': float,
- 'boxY': float,
- 'boxZ': float
-}
-
-const atoms = {
- 'residueNumber': int,
- 'residueName': str,
- 'atomName': str,
- 'atomNumber': int,
- 'x': float,
- 'y': float,
- 'z': float,
- 'vx': float,
- 'vy': float,
- 'vz': float
-}
-
-const schema = { header, atoms };
-export default function (block: Data.Block) {
- return Schema.apply(schema, block);
-}
\ No newline at end of file
diff --git a/src/data/spec/schema.spec.ts b/src/reader/spec/cif.spec.ts
similarity index 95%
rename from src/data/spec/schema.spec.ts
rename to src/reader/spec/cif.spec.ts
index 131468eb1..bbd81a321 100644
--- a/src/data/spec/schema.spec.ts
+++ b/src/reader/spec/cif.spec.ts
@@ -4,8 +4,8 @@
* @author David Sehnal <david.sehnal@gmail.com>
*/
-import * as Data from '../data'
-import * as Schema from '../schema'
+import * as Data from '../cif/data'
+import * as Schema from '../cif/schema'
function Field(values: any[]): Data.Field {
return {
@@ -13,7 +13,6 @@ function Field(values: any[]): Data.Field {
str: row => '' + values[row],
int: row => +values[row] || 0,
float: row => +values[row] || 0,
- value: row => values[row],
presence: row => Data.ValuePresence.Present,
areValuesEqual: (rowA, rowB) => values[rowA] === values[rowB],
diff --git a/src/reader/spec/gro.spec.ts b/src/reader/spec/gro.spec.ts
index dc2423731..67dd4b21d 100644
--- a/src/reader/spec/gro.spec.ts
+++ b/src/reader/spec/gro.spec.ts
@@ -5,7 +5,7 @@
* @author David Sehnal <david.sehnal@gmail.com>
*/
-import Gro from '../gro/format'
+import Gro from '../gro/parser'
const groString = `MD of 2 waters, t= 4.2
6
@@ -15,82 +15,77 @@ const groString = `MD of 2 waters, t= 4.2
2WATER OW1 4 1.275 0.053 0.622 0.2519 0.3140 -0.1734
2WATER HW2 5 1.337 0.002 0.680 -1.0641 -1.1349 0.0257
2WATER HW3 6 1.326 0.120 0.568 1.9427 -0.8216 -0.0244
- 1.82060 1.82060 1.82060`
+ 1.82060 2.82060 3.82060`
const groStringHighPrecision = `Generated by trjconv : 2168 system t= 15.00000
3
1ETH C1 1 2.735383 2.672010 1.450194 0.2345 -0.1622 0.2097
1ETH H11 2 0.015804 2.716597 1.460588 0.8528 -0.7984 0.6605
1ETH H12 3 2.744822 2.565544 1.409227 -2.3812 2.8618 1.8101
- 1.82060 1.82060 1.82060`
+ 1.82060 2.82060 3.82060`
describe('gro reader', () => {
it('basic', () => {
- const parsed = Gro.parse(groString)
+ const parsed = Gro(groString)
if (parsed.isError) {
console.log(parsed)
- } else {
- const groFile = parsed.result;
- const data = Gro.schema(groFile.blocks[0]);
-
- const { header, atoms } = data;
- if (header._isDefined) {
- expect(header.title.value(0)).toBe('MD of 2 waters')
- expect(header.timeInPs.value(0)).toBeCloseTo(4.2)
- expect(header.numberOfAtoms.value(0)).toBe(6)
-
- expect(header.boxX.value(0)).toBeCloseTo(1.82060)
- expect(header.boxY.value(0)).toBeCloseTo(1.82060)
- expect(header.boxZ.value(0)).toBeCloseTo(1.82060)
- } else {
- console.error('no header')
- }
-
- if (atoms._rowCount === 6) {
- expect(atoms.x.value(0)).toBeCloseTo(0.126);
- expect(atoms.y.value(0)).toBeCloseTo(1.624);
- expect(atoms.z.value(0)).toBeCloseTo(1.679);
-
- // TODO: check velocities when they are parsed.
- } else {
- console.error('no atoms');
- }
+ return;
}
- })
+
+ const groFile = parsed.result;
+ const data = groFile.structures[0];
+
+ const { header, atoms } = data;
+ expect(header.title).toBe('MD of 2 waters')
+ expect(header.timeInPs).toBeCloseTo(4.2)
+ expect(header.hasVelocities).toBe(true);
+ expect(header.precision.position).toBe(3);
+ expect(header.precision.velocity).toBe(4);
+ expect(header.box[0]).toBeCloseTo(1.82060, 0.00001)
+ expect(header.box[1]).toBeCloseTo(2.82060, 0.00001)
+ expect(header.box[2]).toBeCloseTo(3.82060, 0.00001)
+
+ expect(atoms.count).toBe(6);
+
+ expect(atoms.x.value(0)).toBeCloseTo(0.126, 0.001);
+ expect(atoms.y.value(0)).toBeCloseTo(1.624, 0.001);
+ expect(atoms.z.value(0)).toBeCloseTo(1.679, 0.001);
+
+ expect(atoms.vx.value(5)).toBeCloseTo(1.9427, 0.0001);
+ expect(atoms.vy.value(5)).toBeCloseTo(-0.8216, 0.0001);
+ expect(atoms.vz.value(5)).toBeCloseTo(-0.0244, 0.0001);
+ });
it('high precision', () => {
- const parsed = Gro.parse(groStringHighPrecision)
+ const parsed = Gro(groStringHighPrecision);
if (parsed.isError) {
console.log(parsed)
- } else {
- const groFile = parsed.result;
- const data = Gro.schema(groFile.blocks[0]);
-
- const { header, atoms } = data;
- if (header._isDefined) {
- expect(header.title.value(0)).toBe('Generated by trjconv : 2168 system')
- expect(header.timeInPs.value(0)).toBeCloseTo(15)
- expect(header.numberOfAtoms.value(0)).toBe(3)
-
- expect(header.boxX.value(0)).toBeCloseTo(1.82060)
- expect(header.boxY.value(0)).toBeCloseTo(1.82060)
- expect(header.boxZ.value(0)).toBeCloseTo(1.82060)
- } else {
- console.error('no header')
- }
-
- if (atoms._rowCount === 3) {
- // TODO: test when high-prec parser is available
- // expect(atoms.x.value(1)).toBeCloseTo(0.015804, 0.00001);
- // expect(atoms.y.value(1)).toBeCloseTo(2.716597, 0.00001);
- // expect(atoms.z.value(1)).toBeCloseTo(1.460588, 0.00001);
-
- // TODO: check velocities when they are parsed.
- } else {
- console.error('no atoms');
- }
+ return;
}
- })
+
+ const groFile = parsed.result;
+ const data = groFile.structures[0];
+
+ const { header, atoms } = data;
+ expect(header.title).toBe('Generated by trjconv : 2168 system')
+ expect(header.timeInPs).toBeCloseTo(15)
+ expect(header.hasVelocities).toBe(true);
+ expect(header.precision.position).toBe(6);
+ expect(header.precision.velocity).toBe(4);
+ expect(header.box[0]).toBeCloseTo(1.82060, 0.00001)
+ expect(header.box[1]).toBeCloseTo(2.82060, 0.00001)
+ expect(header.box[2]).toBeCloseTo(3.82060, 0.00001)
+
+ expect(atoms.count).toBe(3);
+
+ expect(atoms.x.value(1)).toBeCloseTo(0.015804, 0.000001);
+ expect(atoms.y.value(1)).toBeCloseTo(2.716597, 0.000001);
+ expect(atoms.z.value(1)).toBeCloseTo(1.460588, 0.000001);
+
+ expect(atoms.vx.value(0)).toBeCloseTo(0.2345, 0.0001);
+ expect(atoms.vy.value(0)).toBeCloseTo(-0.1622, 0.0001);
+ expect(atoms.vz.value(0)).toBeCloseTo(0.2097, 0.0001);
+ });
});
diff --git a/src/script.ts b/src/script.ts
index 2febe153c..92b27d329 100644
--- a/src/script.ts
+++ b/src/script.ts
@@ -7,72 +7,64 @@
// import * as util from 'util'
import * as fs from 'fs'
-import Gro from './reader/gro/format'
+import Gro from './reader/gro/parser'
//const file = '1crn.gro'
// const file = 'water.gro'
// const file = 'test.gro'
const file = 'md_1u19_trj.gro'
-fs.readFile(`./examples/${file}`, 'utf8', function (err,data) {
+fs.readFile(`./examples/${file}`, 'utf8', function (err,input) {
if (err) {
return console.log(err);
}
// console.log(data);
console.time('parse')
- const parsed = Gro.parse(data)
+ const parsed = Gro(input)
console.timeEnd('parse')
if (parsed.isError) {
console.log(parsed)
- } else {
- const groFile = parsed.result
- const data = Gro.schema(groFile.blocks[0])
+ return;
+ }
- // const header = groFile.blocks[0].getCategory('header')
- const { header, atoms } = data;
- if (header._rowCount !== 1) {
- console.log('title', header.title.value(0))
- console.log('timeInPs', header.timeInPs.value(0))
- console.log('numberOfAtoms', header.numberOfAtoms.value(0))
- console.log('boxX', header.boxX.value(0))
- console.log('boxY', header.boxY.value(0))
- console.log('boxZ', header.boxZ.value(0))
- } else {
- console.error('no header')
- }
+ const groFile = parsed.result
- if (atoms._rowCount > 0) {
- console.log(`'${atoms.residueNumber.value(1)}'`)
- console.log(`'${atoms.residueName.value(1)}'`)
- console.log(`'${atoms.atomName.value(1)}'`)
- console.log(atoms.z.value(1))
- console.log(`'${atoms.z.value(1)}'`)
+ console.log('structure count: ', groFile.structures.length);
- const n = atoms._rowCount
- console.log('rowCount', n)
+ const data = groFile.structures[0];
- console.time('getFloatArray x')
- const x = atoms.x.toArray(0, n, x => new Float32Array(x))!
- console.timeEnd('getFloatArray x')
- console.log(x.length, x[0], x[x.length-1])
+ // const header = groFile.blocks[0].getCategory('header')
+ const { header, atoms } = data;
+ console.log(JSON.stringify(header, null, 2));
+ console.log('number of atoms:', atoms.count);
- console.time('getFloatArray y')
- const y = atoms.y.toArray(0, n, x => new Float32Array(x))!
- console.timeEnd('getFloatArray y')
- console.log(y.length, y[0], y[y.length-1])
+ console.log(`'${atoms.residueNumber.value(1)}'`)
+ console.log(`'${atoms.residueName.value(1)}'`)
+ console.log(`'${atoms.atomName.value(1)}'`)
+ console.log(atoms.z.value(1))
+ console.log(`'${atoms.z.value(1)}'`)
- console.time('getFloatArray z')
- const z = atoms.z.toArray(0, n, x => new Float32Array(x))!
- console.timeEnd('getFloatArray z')
- console.log(z.length, z[0], z[z.length-1])
+ const n = atoms.count;
+ console.log('rowCount', n)
- console.time('getIntArray residueNumber')
- const residueNumber = atoms.residueNumber.toArray(0, n, x => new Int32Array(x))!
- console.timeEnd('getIntArray residueNumber')
- console.log(residueNumber.length, residueNumber[0], residueNumber[residueNumber.length-1])
- } else {
- console.error('no atoms')
- }
- }
+ console.time('getFloatArray x')
+ const x = atoms.x.toArray(x => new Float32Array(x))!
+ console.timeEnd('getFloatArray x')
+ console.log(x.length, x[0], x[x.length-1])
+
+ console.time('getFloatArray y')
+ const y = atoms.y.toArray(x => new Float32Array(x))!
+ console.timeEnd('getFloatArray y')
+ console.log(y.length, y[0], y[y.length-1])
+
+ console.time('getFloatArray z')
+ const z = atoms.z.toArray(x => new Float32Array(x))!
+ console.timeEnd('getFloatArray z')
+ console.log(z.length, z[0], z[z.length-1])
+
+ console.time('getIntArray residueNumber')
+ const residueNumber = atoms.residueNumber.toArray(x => new Int32Array(x))!
+ console.timeEnd('getIntArray residueNumber')
+ console.log(residueNumber.length, residueNumber[0], residueNumber[residueNumber.length-1])
});
--
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