diff --git a/src/mol-theme/color.ts b/src/mol-theme/color.ts
index 0b7cf68dc79c7a859aacd33ab327907c2c34d113..9288607d6d919b675f76a7ddd2b686f63c5bbb55 100644
--- a/src/mol-theme/color.ts
+++ b/src/mol-theme/color.ts
@@ -31,6 +31,8 @@ import { IllustrativeColorThemeProvider } from './color/illustrative';
import { HydrophobicityColorThemeProvider } from './color/hydrophobicity';
import { ModelIndexColorThemeProvider } from './color/model-index';
import { OccupancyColorThemeProvider } from './color/occupancy';
+import { OperatorNameColorThemeProvider } from './color/operator-name';
+import { OperatorHklColorThemeProvider } from './color/operator-hkl';
export type LocationColor = (location: Location, isSecondary: boolean) => Color
@@ -83,6 +85,8 @@ export const BuiltInColorThemes = {
'model-index': ModelIndexColorThemeProvider,
'molecule-type': MoleculeTypeColorThemeProvider,
'occupancy': OccupancyColorThemeProvider,
+ 'operator-hkl': OperatorHklColorThemeProvider,
+ 'operator-name': OperatorNameColorThemeProvider,
'polymer-id': PolymerIdColorThemeProvider,
'polymer-index': PolymerIndexColorThemeProvider,
'residue-name': ResidueNameColorThemeProvider,
diff --git a/src/mol-theme/color/operator-hkl.ts b/src/mol-theme/color/operator-hkl.ts
new file mode 100644
index 0000000000000000000000000000000000000000..679a18c438b65a109e5d215a2c534ba1a7db7eaa
--- /dev/null
+++ b/src/mol-theme/color/operator-hkl.ts
@@ -0,0 +1,124 @@
+/**
+ * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { Color } from '../../mol-util/color';
+import { StructureElement, Link, Structure } from '../../mol-model/structure';
+import { Location } from '../../mol-model/location';
+import { ColorTheme, LocationColor } from '../color';
+import { ParamDefinition as PD } from '../../mol-util/param-definition'
+import { ThemeDataContext } from '../theme';
+import { getPaletteParams, getPalette } from '../../mol-util/color/palette';
+import { ScaleLegend, TableLegend } from '../../mol-util/legend';
+import { Vec3 } from '../../mol-math/linear-algebra';
+import { integerDigitCount } from '../../mol-util/number';
+
+const DefaultColor = Color(0xCCCCCC)
+const Description = `Assigns a color based on the operator HKL value of a transformed chain.`
+
+export const OperatorHklColorThemeParams = {
+ ...getPaletteParams({ type: 'set', setList: 'set-3' }),
+}
+export type OperatorHklColorThemeParams = typeof OperatorHklColorThemeParams
+export function getOperatorHklColorThemeParams(ctx: ThemeDataContext) {
+ const params = PD.clone(OperatorHklColorThemeParams)
+ if (ctx.structure) {
+ if (getOperatorHklSerialMap(ctx.structure.root).map.size > 12) {
+ params.palette.defaultValue.name = 'scale'
+ params.palette.defaultValue.params = {
+ ...params.palette.defaultValue.params,
+ list: 'red-yellow-blue'
+ }
+ }
+ }
+ return params
+}
+
+const hklOffset = 10000
+
+function hklKey(hkl: Vec3) {
+ return hkl.map(v => `${v + hklOffset}`.padStart(5, '0')).join('')
+}
+
+function hklKeySplit(key: string) {
+ const len = integerDigitCount(hklOffset, 0)
+ const h = parseInt(key.substr(0, len))
+ const k = parseInt(key.substr(len, len))
+ const l = parseInt(key.substr(len + len, len))
+ return [ h - hklOffset, k - hklOffset, l - hklOffset ] as Vec3
+}
+
+function formatHkl(hkl: Vec3) {
+ return hkl.map(v => v + 5).join('')
+}
+
+function getOperatorHklSerialMap(structure: Structure) {
+ const map = new Map<string, number>()
+ const set = new Set<string>()
+ for (let i = 0, il = structure.units.length; i < il; ++i) {
+ const k = hklKey(structure.units[i].conformation.operator.hkl)
+ set.add(k)
+ }
+ const arr = Array.from(set).sort()
+ arr.forEach(k => map.set(k, map.size))
+ const min = hklKeySplit(arr[0])
+ const max = hklKeySplit(arr[arr.length - 1])
+ return { min, max, map }
+}
+
+export function OperatorHklColorTheme(ctx: ThemeDataContext, props: PD.Values<OperatorHklColorThemeParams>): ColorTheme<OperatorHklColorThemeParams> {
+ let color: LocationColor
+ let legend: ScaleLegend | TableLegend | undefined
+
+ if (ctx.structure) {
+ const { min, max, map } = getOperatorHklSerialMap(ctx.structure.root)
+
+ const labelTable: string[] = []
+ map.forEach((v, k) => {
+ const i = v % map.size
+ const label = formatHkl(hklKeySplit(k))
+ if (labelTable[i] === undefined) labelTable[i] = label
+ else labelTable[i] += `, ${label}`
+ })
+
+ props.palette.params.minLabel = formatHkl(min)
+ props.palette.params.maxLabel = formatHkl(max)
+ props.palette.params.valueLabel = (i: number) => labelTable[i]
+
+ const palette = getPalette(map.size, props)
+ legend = palette.legend
+
+ color = (location: Location): Color => {
+ let serial: number | undefined = undefined
+ if (StructureElement.Location.is(location)) {
+ const k = hklKey(location.unit.conformation.operator.hkl)
+ serial = map.get(k)
+ } else if (Link.isLocation(location)) {
+ const k = hklKey(location.aUnit.conformation.operator.hkl)
+ serial = map.get(k)
+ }
+ return serial === undefined ? DefaultColor : palette.color(serial)
+ }
+ } else {
+ color = () => DefaultColor
+ }
+
+ return {
+ factory: OperatorHklColorTheme,
+ granularity: 'instance',
+ color,
+ props,
+ description: Description,
+ legend
+ }
+}
+
+export const OperatorHklColorThemeProvider: ColorTheme.Provider<OperatorHklColorThemeParams> = {
+ label: 'Operator HKL',
+ factory: OperatorHklColorTheme,
+ getParams: getOperatorHklColorThemeParams,
+ defaultValues: PD.getDefaultValues(OperatorHklColorThemeParams),
+ isApplicable: (ctx: ThemeDataContext) => !!ctx.structure
+}
\ No newline at end of file
diff --git a/src/mol-theme/color/operator-name.ts b/src/mol-theme/color/operator-name.ts
new file mode 100644
index 0000000000000000000000000000000000000000..934cc2a43efd44ceee8fe1e819e0b4281b782a66
--- /dev/null
+++ b/src/mol-theme/color/operator-name.ts
@@ -0,0 +1,90 @@
+/**
+ * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { Color } from '../../mol-util/color';
+import { StructureElement, Link, Structure } from '../../mol-model/structure';
+import { Location } from '../../mol-model/location';
+import { ColorTheme, LocationColor } from '../color';
+import { ParamDefinition as PD } from '../../mol-util/param-definition'
+import { ThemeDataContext } from '../theme';
+import { getPaletteParams, getPalette } from '../../mol-util/color/palette';
+import { ScaleLegend, TableLegend } from '../../mol-util/legend';
+
+const DefaultColor = Color(0xCCCCCC)
+const Description = `Assigns a color based on the operator name of a transformed chain.`
+
+export const OperatorNameColorThemeParams = {
+ ...getPaletteParams({ type: 'set', setList: 'set-3' }),
+}
+export type OperatorNameColorThemeParams = typeof OperatorNameColorThemeParams
+export function getOperatorNameColorThemeParams(ctx: ThemeDataContext) {
+ const params = PD.clone(OperatorNameColorThemeParams)
+ if (ctx.structure) {
+ if (getOperatorNameSerialMap(ctx.structure.root).size > 12) {
+ params.palette.defaultValue.name = 'scale'
+ params.palette.defaultValue.params = {
+ ...params.palette.defaultValue.params,
+ list: 'red-yellow-blue'
+ }
+ }
+ }
+ return params
+}
+
+function getOperatorNameSerialMap(structure: Structure) {
+ const map = new Map<string, number>()
+ for (let i = 0, il = structure.units.length; i < il; ++i) {
+ const name = structure.units[i].conformation.operator.name
+ if (!map.has(name)) map.set(name, map.size)
+ }
+ return map
+}
+
+export function OperatorNameColorTheme(ctx: ThemeDataContext, props: PD.Values<OperatorNameColorThemeParams>): ColorTheme<OperatorNameColorThemeParams> {
+ let color: LocationColor
+ let legend: ScaleLegend | TableLegend | undefined
+
+ if (ctx.structure) {
+ const operatorNameSerialMap = getOperatorNameSerialMap(ctx.structure.root)
+
+ const labelTable = Array.from(operatorNameSerialMap.keys())
+ props.palette.params.valueLabel = (i: number) => labelTable[i]
+
+ const palette = getPalette(operatorNameSerialMap.size, props)
+ legend = palette.legend
+
+ color = (location: Location): Color => {
+ let serial: number | undefined = undefined
+ if (StructureElement.Location.is(location)) {
+ const name = location.unit.conformation.operator.name
+ serial = operatorNameSerialMap.get(name)
+ } else if (Link.isLocation(location)) {
+ const name = location.aUnit.conformation.operator.name
+ serial = operatorNameSerialMap.get(name)
+ }
+ return serial === undefined ? DefaultColor : palette.color(serial)
+ }
+ } else {
+ color = () => DefaultColor
+ }
+
+ return {
+ factory: OperatorNameColorTheme,
+ granularity: 'instance',
+ color,
+ props,
+ description: Description,
+ legend
+ }
+}
+
+export const OperatorNameColorThemeProvider: ColorTheme.Provider<OperatorNameColorThemeParams> = {
+ label: 'Operator Name',
+ factory: OperatorNameColorTheme,
+ getParams: getOperatorNameColorThemeParams,
+ defaultValues: PD.getDefaultValues(OperatorNameColorThemeParams),
+ isApplicable: (ctx: ThemeDataContext) => !!ctx.structure
+}
\ No newline at end of file
diff --git a/src/mol-util/number.ts b/src/mol-util/number.ts
index cf398ed591eecf1f680053c6bb03c9dfd5b494ac..a1c642c51fb6b9cf3eb234112e21ed3998a29a50 100644
--- a/src/mol-util/number.ts
+++ b/src/mol-util/number.ts
@@ -1,5 +1,7 @@
/**
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author David Sehnal <david.sehnal@gmail.com>
*/
/**