diff --git a/src/apps/schema-generator/schema-from-mmcif-dic.ts b/src/apps/schema-generator/schema-from-cif-dic.ts
similarity index 100%
rename from src/apps/schema-generator/schema-from-mmcif-dic.ts
rename to src/apps/schema-generator/schema-from-cif-dic.ts
diff --git a/src/apps/schema-generator/util/cif-dic.ts b/src/apps/schema-generator/util/cif-dic.ts
index 6036c7c82f1e12dfd1817fdd5f897315ebd60306..9b16bc602beec6be83d60887658d8cd9b8f8fcf8 100644
--- a/src/apps/schema-generator/util/cif-dic.ts
+++ b/src/apps/schema-generator/util/cif-dic.ts
@@ -77,7 +77,7 @@ interface FrameData {
}
// get field from given or linked category
-function getField ( category: string, field: string, d: Data.CifFrame, ctx: FrameData): Data.CifField|undefined {
+function getField (category: string, field: string, d: Data.CifFrame, ctx: FrameData): Data.CifField|undefined {
const { categories, links } = ctx
const cat = d.categories[category]
@@ -130,6 +130,7 @@ function getSubCategory (d: Data.CifFrame, ctx: FrameData): string|undefined {
function getDescription (d: Data.CifFrame, ctx: FrameData): string|undefined {
const value = getField('item_description', 'description', d, ctx)
if (value) {
+ // trim (after newlines) and remove references to square brackets
return value.str(0).trim()
.replace(/(\r\n|\r|\n)([ \t]+)/g, '\n')
.replace(/(\[[1-3]\])+ element/, 'elements')
@@ -195,6 +196,40 @@ export function generateSchema (frames: CifFrame[]) {
const links: FrameLinks = {}
const ctx = { categories, links }
+ // get category metadata
+ frames.forEach(d => {
+ if (d.header[0] === '_') return
+ const categoryKeyNames = new Set<string>()
+ const categoryKey = d.categories['category_key']
+ if (categoryKey) {
+ const categoryKey_names = categoryKey.getField('name')
+ if (categoryKey_names) {
+ for (let i = 0, il = categoryKey_names.rowCount; i < il; ++i) {
+ categoryKeyNames.add(categoryKey_names.str(i))
+ }
+ }
+ }
+ let description = ''
+ const category = d.categories['category']
+ if (category) {
+ const category_description = category.getField('description')
+ if (category_description) {
+ description = category_description.str(0).trim()
+ .replace(/(\r\n|\r|\n)([ \t]+)/g, '\n') // remove padding after newlines
+ } else {
+ console.log(`no description given for category '${category}'`)
+ }
+ }
+ if (categoryKeyNames.size === 0) {
+ console.log(`no key given for category '${category}'`)
+ }
+ schema[d.header] = { description, key: categoryKeyNames, columns: {} }
+ // console.log('++++++++++++++++++++++++++++++++++++++++++')
+ // console.log('name', d.header)
+ // console.log('desc', description)
+ // console.log('key', categoryKeyNames)
+ })
+
// build list of links between categories
frames.forEach(d => {
if (d.header[0] !== '_') return
@@ -216,6 +251,7 @@ export function generateSchema (frames: CifFrame[]) {
}
})
+ // get field data
Object.keys(categories).forEach(fullName => {
const d = categories[fullName]
if (!d) {
@@ -226,10 +262,15 @@ export function generateSchema (frames: CifFrame[]) {
const itemName = d.header.substring(d.header.indexOf('.') + 1)
let fields: { [k: string]: Column }
if (categoryName in schema) {
- fields = schema[categoryName]
+ fields = schema[categoryName].columns
} else {
+ console.log(`category '${categoryName}' has no metadata`)
fields = {}
- schema[categoryName] = fields
+ schema[categoryName] = {
+ description: '',
+ key: new Set(),
+ columns: fields
+ }
}
const description = getDescription(d, ctx) || ''
diff --git a/src/apps/schema-generator/util/generate.ts b/src/apps/schema-generator/util/generate.ts
index 8b57095a893353998ca7f8c92b54df584ea6a94d..ecf33b4955a02f66877089644c1557ca07c7448d 100644
--- a/src/apps/schema-generator/util/generate.ts
+++ b/src/apps/schema-generator/util/generate.ts
@@ -18,17 +18,7 @@ function header (name: string, info: string, importDatabasePath = 'mol-data/db')
import { Database, Column } from '${importDatabasePath}'
-import Schema = Column.Schema
-
-const str = Schema.str;
-const int = Schema.int;
-const float = Schema.float;
-const coord = Schema.coord;
-
-const Aliased = Schema.Aliased;
-const Matrix = Schema.Matrix;
-const Vector = Schema.Vector;
-const List = Schema.List;`
+import Schema = Column.Schema`
}
function footer (name: string) {
@@ -37,6 +27,32 @@ export type ${name}_Schema = typeof ${name}_Schema;
export interface ${name}_Database extends Database<${name}_Schema> {}`
}
+function getTypeShorthands(schema: Database, fields?: Filter) {
+ const types = new Set<string>()
+ Object.keys(schema).forEach(table => {
+ if (fields && !fields[table]) return
+ const { columns} = schema[table]
+ Object.keys(columns).forEach(columnName => {
+ if (fields && !fields[table][columnName]) return
+ types.add(schema[table].columns[columnName].type)
+ })
+ })
+ const shorthands: string[] = []
+ types.forEach(type => {
+ switch (type) {
+ case 'str': shorthands.push('const str = Schema.str;'); break
+ case 'int': shorthands.push('const int = Schema.int;'); break
+ case 'float': shorthands.push('const float = Schema.float;'); break
+ case 'coord': shorthands.push('const coord = Schema.coord;'); break
+ case 'enum': shorthands.push('const Aliased = Schema.Aliased;'); break
+ case 'matrix': shorthands.push('const Matrix = Schema.Matrix;'); break
+ case 'vector': shorthands.push('const Vector = Schema.Vector;'); break
+ case 'list': shorthands.push('const List = Schema.List;'); break
+ }
+ })
+ return shorthands.join('\n')
+}
+
function getTypeDef(c: Column): string {
switch (c.type) {
case 'str': return 'str'
@@ -63,27 +79,34 @@ function getTypeDef(c: Column): string {
const reSafePropertyName = /^[a-zA-Z_$][0-9a-zA-Z_$]*$/
function safePropertyString(name: string) { return name.match(reSafePropertyName) ? name : `'${name}'` }
+function doc(description: string, spacesCount: number) {
+ const spaces = ' '.repeat(spacesCount)
+ return [
+ `${spaces}/**`,
+ `${indentString(description, 1, `${spaces} * `)}`.replace(/ +\n/g, '\n'),
+ `${spaces} */`
+ ].join('\n')
+}
+
export function generate (name: string, info: string, schema: Database, fields?: Filter, importDatabasePath?: string) {
const codeLines: string[] = []
codeLines.push(`export const ${name}_Schema = {`)
Object.keys(schema).forEach(table => {
if (fields && !fields[table]) return
+ const { description, columns} = schema[table]
+ if (description) codeLines.push(doc(description, 4))
codeLines.push(` ${safePropertyString(table)}: {`)
- const columns = schema[table]
Object.keys(columns).forEach(columnName => {
if (fields && !fields[table][columnName]) return
- const typeDef = getTypeDef(columns[columnName])
- if (columns[columnName].description) {
- codeLines.push(` /**`)
- codeLines.push(`${indentString(columns[columnName].description, 1, ' * ')}`)
- codeLines.push(` */`)
- }
+ const c = columns[columnName]
+ const typeDef = getTypeDef(c)
+ if (c.description) codeLines.push(doc(c.description, 8))
codeLines.push(` ${safePropertyString(columnName)}: ${typeDef},`)
})
codeLines.push(' },')
})
codeLines.push('}')
- return `${header(name, info, importDatabasePath)}\n\n${codeLines.join('\n')}\n${footer(name)}`
+ return `${header(name, info, importDatabasePath)}\n\n${getTypeShorthands(schema, fields)}\n\n${codeLines.join('\n')}\n${footer(name)}`
}
diff --git a/src/apps/schema-generator/util/schema.ts b/src/apps/schema-generator/util/schema.ts
index 3cc2026e741448c7a3575096642adcc3b389e891..c18668e94d9c92cc6c51f4f34f3bed5e2218063b 100644
--- a/src/apps/schema-generator/util/schema.ts
+++ b/src/apps/schema-generator/util/schema.ts
@@ -5,7 +5,11 @@
*/
export interface Database { [ tableName: string ]: Table }
-export interface Table { [ columnName: string ]: Column }
+export interface Table {
+ description: string
+ key: Set<string>
+ columns: { [ columnName: string ]: Column }
+}
export type Column = IntCol | StrCol | FloatCol | CoordCol | EnumCol | VectorCol | MatrixCol | ListCol
type BaseCol = { description: string }