added 'illustrative' color theme

src/mol-theme/color.ts

@@ -27,6 +27,7 @@ import { UnitIndexColorThemeProvider } from './color/unit-index';
 import { ScaleLegend } from 'mol-util/color/scale';
 import { TableLegend } from 'mol-util/color/tables';
 import { UncertaintyColorThemeProvider } from './color/uncertainty';
+import { IllustrativeColorThemeProvider } from './color/illustrative';
 
 export type LocationColor = (location: Location, isSecondary: boolean) => Color
 
@@ -73,6 +74,7 @@ export const BuiltInColorThemes = {
     'cross-link': CrossLinkColorThemeProvider,
     'element-index': ElementIndexColorThemeProvider,
     'element-symbol': ElementSymbolColorThemeProvider,
+    'illustrative': IllustrativeColorThemeProvider,
     'molecule-type': MoleculeTypeColorThemeProvider,
     'polymer-id': PolymerIdColorThemeProvider,
     'polymer-index': PolymerIndexColorThemeProvider,

src/mol-theme/color/illustrative.ts

@@ -0,0 +1,80 @@
+/**
+ * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { ElementSymbol, isNucleic, isProtein, MoleculeType } from 'mol-model/structure/model/types';
+import { Color } from 'mol-util/color';
+import { StructureElement, Unit, Link } from 'mol-model/structure';
+import { Location } from 'mol-model/location';
+import { ColorTheme } from '../color';
+import { ParamDefinition as PD } from 'mol-util/param-definition'
+import { ThemeDataContext } from '../theme';
+import { elementSymbolColor } from './element-symbol';
+
+const DefaultIllustrativeColor = Color(0xFFFFFF)
+const Description = `Assigns an illustrative color similar to David Goodsell's Molecule of the Month style.`
+
+export const IllustrativeColorThemeParams = {}
+export type IllustrativeColorThemeParams = typeof IllustrativeColorThemeParams
+export function getIllustrativeColorThemeParams(ctx: ThemeDataContext) {
+    return IllustrativeColorThemeParams // TODO return copy
+}
+
+function illustrativeColor(typeSymbol: ElementSymbol, moleculeType: MoleculeType) {
+    if (isNucleic(moleculeType)) {
+        if (typeSymbol === 'O') {
+            return Color(0xFF8C8C)
+        } else if (typeSymbol === 'P') {
+            return Color(0xFF7D7D)
+        } else {
+            return Color(0xFFA6A6)
+        }
+    } else if (isProtein(moleculeType)) {
+        if (typeSymbol === 'C') {
+            return Color(0x7FB2FF)
+        } else {
+            return Color(0x6699FF)
+        }
+    } else {
+        return elementSymbolColor(typeSymbol)
+    }
+}
+
+export function IllustrativeColorTheme(ctx: ThemeDataContext, props: PD.Values<IllustrativeColorThemeParams>): ColorTheme<IllustrativeColorThemeParams> {
+    function color(location: Location): Color {
+        if (StructureElement.isLocation(location)) {
+            if (Unit.isAtomic(location.unit)) {
+                const moleculeType = location.unit.model.atomicHierarchy.derived.residue.moleculeType[location.unit.residueIndex[location.element]]
+                const typeSymbol = location.unit.model.atomicHierarchy.atoms.type_symbol.value(location.element)
+                return illustrativeColor(typeSymbol, moleculeType)
+            }
+        } else if (Link.isLocation(location)) {
+            if (Unit.isAtomic(location.aUnit)) {
+                const elementIndex = location.aUnit.elements[location.aIndex]
+                const moleculeType = location.aUnit.model.atomicHierarchy.derived.residue.moleculeType[location.aUnit.residueIndex[elementIndex]]
+                const typeSymbol = location.aUnit.model.atomicHierarchy.atoms.type_symbol.value(elementIndex)
+                return illustrativeColor(typeSymbol, moleculeType)
+            }
+        }
+        return DefaultIllustrativeColor
+    }
+
+    return {
+        factory: IllustrativeColorTheme,
+        granularity: 'group',
+        color,
+        props,
+        description: Description,
+        // TODO add legend
+    }
+}
+
+export const IllustrativeColorThemeProvider: ColorTheme.Provider<IllustrativeColorThemeParams> = {
+    label: 'Illustrative',
+    factory: IllustrativeColorTheme,
+    getParams: getIllustrativeColorThemeParams,
+    defaultValues: PD.getDefaultValues(IllustrativeColorThemeParams),
+    isApplicable: (ctx: ThemeDataContext) => !!ctx.structure
+}