added molecule-type color scheme

src/mol-view/theme/color.ts

@@ -21,6 +21,7 @@ import { CustomColorTheme } from './color/custom';
 import { ResidueNameColorTheme } from './color/residue-name';
 import { SequenceIdColorTheme } from './color/sequence-id';
 import { SecondaryStructureColorTheme } from './color/secondary-structure';
+import { MoleculeTypeColorTheme } from './color/molecule-type';
 
 export type LocationColor = (location: Location, isSecondary: boolean) => Color
 
@@ -57,6 +58,7 @@ export function ColorTheme(props: ColorThemeProps): ColorTheme {
         case 'custom': return CustomColorTheme(props)
         case 'element-index': return ElementIndexColorTheme(props)
         case 'element-symbol': return ElementSymbolColorTheme(props)
+        case 'molecule-type': return MoleculeTypeColorTheme(props)
         case 'residue-name': return ResidueNameColorTheme(props)
         case 'secondary-structure': return SecondaryStructureColorTheme(props)
         case 'sequence-id': return SequenceIdColorTheme(props)
@@ -84,6 +86,7 @@ export const ColorThemeInfo = {
     'custom': {},
     'element-index': {},
     'element-symbol': {},
+    'molecule-type': {},
     'residue-name': {},
     'secondary-structure': {},
     'sequence-id': {},

src/mol-view/theme/color/molecule-type.ts

+/**
+ * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { Color, ColorMap } from 'mol-util/color';
+import { StructureElement, Unit, Link, ElementIndex } from 'mol-model/structure';
+import { Location } from 'mol-model/location';
+import { ColorThemeProps, ColorTheme, TableLegend } from '../color';
+import { MoleculeType } from 'mol-model/structure/model/types';
+import { getElementMoleculeType } from 'mol-model/structure/util';
+
+const MoleculeTypeColors = ColorMap({
+    water: 0x386cb0,
+    ion: 0xf0027f,
+    protein: 0xbeaed4,
+    RNA: 0xfdc086,
+    DNA: 0xbf5b17,
+    PNA: 0x42A49A,
+    saccharide: 0x7fc97f,
+})
+
+const DefaultMoleculeTypeColor = Color(0xffff99)
+const Description = 'Assigns a color based on the molecule type of a residue.'
+
+export function moleculeTypeColor(unit: Unit, element: ElementIndex): Color {
+    const moleculeType = getElementMoleculeType(unit, element)
+    switch (moleculeType) {
+        case MoleculeType.water: return MoleculeTypeColors.water
+        case MoleculeType.ion: return MoleculeTypeColors.ion
+        case MoleculeType.protein: return MoleculeTypeColors.protein
+        case MoleculeType.RNA: return MoleculeTypeColors.RNA
+        case MoleculeType.DNA: return MoleculeTypeColors.DNA
+        case MoleculeType.PNA: return MoleculeTypeColors.PNA
+        case MoleculeType.saccharide: return MoleculeTypeColors.saccharide
+    }
+    return DefaultMoleculeTypeColor
+}
+
+export function MoleculeTypeColorTheme(props: ColorThemeProps): ColorTheme {
+    function color(location: Location): Color {
+        if (StructureElement.isLocation(location)) {
+            return moleculeTypeColor(location.unit, location.element)
+        } else if (Link.isLocation(location)) {
+            return moleculeTypeColor(location.aUnit, location.aUnit.elements[location.aIndex])
+        }
+        return DefaultMoleculeTypeColor
+    }
+
+    return {
+        granularity: 'group',
+        color,
+        description: Description,
+        legend: TableLegend(Object.keys(MoleculeTypeColors).map(name => {
+            return [name, (MoleculeTypeColors as any)[name] as Color] as [string, Color]
+        }).concat([[ 'Other/unknown', DefaultMoleculeTypeColor ]]))
+    }
+}
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