Implement DNATCO Confal Pyramids color theme

src/extensions/dnatco/confal-pyramids/behavior.ts

@@ -5,6 +5,7 @@
  * @author Jiří Černý <jiri.cerny@ibt.cas.cz>
  */
 
+import { ConfalPyramidsColorThemeProvider } from './color';
 import { ConfalPyramidsProvider } from './property';
 import { ConfalPyramidsRepresentationProvider } from './representation';
 import { Loci } from '../../../mol-model/loci';
@@ -35,9 +36,8 @@ export const DnatcoConfalPyramids = PluginBehavior.create<{ autoAttach: boolean,
             this.ctx.customModelProperties.register(this.provider, this.params.autoAttach);
             this.ctx.managers.lociLabels.addProvider(this.labelConfalPyramids);
 
+            this.ctx.representation.structure.themes.colorThemeRegistry.add(ConfalPyramidsColorThemeProvider);
             this.ctx.representation.structure.registry.add(ConfalPyramidsRepresentationProvider);
-
-            /* TODO: Add color provider */
         }
 
         update(p: { autoAttach: boolean, showToolTip: boolean }) {
@@ -53,8 +53,7 @@ export const DnatcoConfalPyramids = PluginBehavior.create<{ autoAttach: boolean,
             this.ctx.managers.lociLabels.removeProvider(this.labelConfalPyramids);
 
             this.ctx.representation.structure.registry.remove(ConfalPyramidsRepresentationProvider);
-
-            /* TODO: Unregister color provider */
+            this.ctx.representation.structure.themes.colorThemeRegistry.remove(ConfalPyramidsColorThemeProvider);
         }
     },
     params: () => ({

src/extensions/dnatco/confal-pyramids/color.ts

+/**
+ * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Michal Malý <michal.maly@ibt.cas.cz>
+ * @author Jiří Černý <jiri.cerny@ibt.cas.cz>
+ */
+
+import { ConfalPyramids, ConfalPyramidsProvider } from './property';
+import { ConfalPyramidsTypes as CPT } from './types';
+import { Location } from '../../../mol-model/location';
+import { CustomProperty } from '../../../mol-model-props/common/custom-property';
+import { ColorTheme } from '../../../mol-theme/color';
+import { ThemeDataContext } from '../../../mol-theme/theme';
+import { Color } from '../../../mol-util/color';
+import { ParamDefinition as PD } from '../../../mol-util/param-definition';
+
+const DefaultColor = Color(0xCCCCCC);
+const Description = 'Assigns colors to confal pyramids';
+const ErrorColor = Color(0xFFA10A);
+
+type ConformerClasses = 'A' | 'B' | 'BII' | 'miB' | 'Z' | 'IC' | 'OPN' | 'SYN' | 'N';
+
+const ColorMapping: ReadonlyMap<ConformerClasses, Color> = new Map([
+    ['A', Color(0xFFC1C1)],
+    ['B', Color(0xC8CFFF)],
+    ['BII', Color(0x0059DA)],
+    ['miB', Color(0x3BE8FB)],
+    ['Z',  Color(0x01F60E)],
+    ['IC', Color(0xFA5CFB)],
+    ['OPN', Color(0xE90000)],
+    ['SYN', Color(0xFFFF01)],
+    ['N', Color(0xF2F2F2)],
+]);
+
+const NtCToClasses: ReadonlyMap<string, [ConformerClasses, ConformerClasses]> = new Map([
+    ['NANT', ['N', 'N']],
+    ['AA00', ['A', 'A']],
+    ['AA02', ['A', 'A']],
+    ['AA03', ['A', 'A']],
+    ['AA04', ['A', 'A']],
+    ['AA08', ['A', 'A']],
+    ['AA09', ['A', 'A']],
+    ['AA01', ['A', 'A']],
+    ['AA05', ['A', 'A']],
+    ['AA06', ['A', 'A']],
+    ['AA10', ['A', 'A']],
+    ['AA11', ['A', 'A']],
+    ['AA07', ['A', 'A']],
+    ['AA12', ['A', 'A']],
+    ['AA13', ['A', 'A']],
+    ['AB01', ['A', 'B']],
+    ['AB02', ['A', 'B']],
+    ['AB03', ['A', 'B']],
+    ['AB04', ['A', 'B']],
+    ['AB05', ['A', 'B']],
+    ['BA01', ['B', 'A']],
+    ['BA05', ['B', 'A']],
+    ['BA09', ['B', 'A']],
+    ['BA08', ['BII', 'A']],
+    ['BA10', ['B', 'A']],
+    ['BA13', ['BII', 'A']],
+    ['BA16', ['BII', 'A']],
+    ['BA17', ['BII', 'A']],
+    ['BB00', ['B', 'B']],
+    ['BB01', ['B', 'B']],
+    ['BB17', ['B', 'B']],
+    ['BB02', ['B', 'B']],
+    ['BB03', ['B', 'B']],
+    ['BB11', ['B', 'B']],
+    ['BB16', ['B', 'B']],
+    ['BB04', ['B', 'BII']],
+    ['BB05', ['B', 'BII']],
+    ['BB07', ['BII', 'BII']],
+    ['BB08', ['BII', 'BII']],
+    ['BB10', ['miB', 'miB']],
+    ['BB12', ['miB', 'miB']],
+    ['BB13', ['miB', 'miB']],
+    ['BB14', ['miB', 'miB']],
+    ['BB15', ['miB', 'miB']],
+    ['BB20', ['miB', 'miB']],
+    ['IC01', ['IC', 'IC']],
+    ['IC02', ['IC', 'IC']],
+    ['IC03', ['IC', 'IC']],
+    ['IC04', ['IC', 'IC']],
+    ['IC05', ['IC', 'IC']],
+    ['IC06', ['IC', 'IC']],
+    ['IC07', ['IC', 'IC']],
+    ['OP01', ['OPN', 'OPN']],
+    ['OP02', ['OPN', 'OPN']],
+    ['OP03', ['OPN', 'OPN']],
+    ['OP04', ['OPN', 'OPN']],
+    ['OP05', ['OPN', 'OPN']],
+    ['OP06', ['OPN', 'OPN']],
+    ['OP07', ['OPN', 'OPN']],
+    ['OP08', ['OPN', 'OPN']],
+    ['OP09', ['OPN', 'OPN']],
+    ['OP10', ['OPN', 'OPN']],
+    ['OP11', ['OPN', 'OPN']],
+    ['OP12', ['OPN', 'OPN']],
+    ['OP13', ['OPN', 'OPN']],
+    ['OP14', ['OPN', 'OPN']],
+    ['OP15', ['OPN', 'OPN']],
+    ['OP16', ['OPN', 'OPN']],
+    ['OP17', ['OPN', 'OPN']],
+    ['OP18', ['OPN', 'OPN']],
+    ['OP19', ['OPN', 'OPN']],
+    ['OP20', ['OPN', 'OPN']],
+    ['OP21', ['OPN', 'OPN']],
+    ['OP22', ['OPN', 'OPN']],
+    ['OP23', ['OPN', 'OPN']],
+    ['OP24', ['OPN', 'OPN']],
+    ['OP25', ['OPN', 'OPN']],
+    ['OP26', ['OPN', 'OPN']],
+    ['OP27', ['OPN', 'OPN']],
+    ['OP28', ['OPN', 'OPN']],
+    ['OP29', ['OPN', 'OPN']],
+    ['OP30', ['OPN', 'OPN']],
+    ['OP31', ['OPN', 'OPN']],
+    ['OPS1', ['OPN', 'OPN']],
+    ['OP1S', ['OPN', 'SYN']],
+    ['AAS1', ['SYN', 'A']],
+    ['AB1S', ['A', 'SYN']],
+    ['AB2S', ['A', 'SYN']],
+    ['BB1S', ['B', 'SYN']],
+    ['BB2S', ['B', 'SYN']],
+    ['BBS1', ['SYN', 'B']],
+    ['ZZ01', ['Z', 'Z']],
+    ['ZZ02', ['Z', 'Z']],
+    ['ZZ1S', ['Z', 'SYN']],
+    ['ZZ2S', ['Z', 'SYN']],
+    ['ZZS1', ['SYN', 'Z']],
+    ['ZZS2', ['SYN', 'Z']],
+]);
+
+function getConformerColor(ntc: string, useLower: boolean): Color {
+    const item = NtCToClasses.get(ntc);
+    if (!item) return ErrorColor;
+    return ColorMapping.get(useLower ? item[1] : item[0]) ?? ErrorColor;
+}
+
+export const ConfalPyramidsColorThemeParams = {};
+export type ConfalPyramidsColorThemeParams = typeof ConfalPyramidsColorThemeParams
+export function getConfalPyramidsColorThemeParams(ctx: ThemeDataContext) {
+    return ConfalPyramidsColorThemeParams; // TODO return copy
+}
+
+export function ConfalPyramidsColorTheme(ctx: ThemeDataContext, props: PD.Values<ConfalPyramidsColorThemeParams>): ColorTheme<ConfalPyramidsColorThemeParams> {
+    function color(location: Location, isSecondary: boolean): Color {
+        if (CPT.isLocation(location)) {
+            const { pyramid, isLower } = location.data;
+            return getConformerColor(pyramid.NtC, isLower);
+        }
+
+        return DefaultColor;
+    }
+
+    return {
+        factory: ConfalPyramidsColorTheme,
+        granularity: 'group',
+        color,
+        props,
+        description: Description,
+    };
+}
+
+export const ConfalPyramidsColorThemeProvider: ColorTheme.Provider<ConfalPyramidsColorThemeParams, 'confal-pyramids'> = {
+    name: 'confal-pyramids',
+    label: 'Confal Pyramids',
+    category: ColorTheme.Category.Residue,
+    factory: ConfalPyramidsColorTheme,
+    getParams: getConfalPyramidsColorThemeParams,
+    defaultValues: PD.getDefaultValues(ConfalPyramidsColorThemeParams),
+    isApplicable: (ctx: ThemeDataContext) => !!ctx.structure && ctx.structure.models.some(m => ConfalPyramids.isApplicable(m)),
+    ensureCustomProperties: {
+        attach: (ctx: CustomProperty.Context, data: ThemeDataContext) => data.structure ? ConfalPyramidsProvider.attach(ctx, data.structure.models[0], void 0, true) : Promise.resolve(),
+        detach: (data) => data.structure && data.structure.models[0].customProperties.reference(ConfalPyramidsProvider.descriptor, false)
+    }
+};

src/extensions/dnatco/confal-pyramids/representation.ts

@@ -23,7 +23,6 @@ import { StructureRepresentation, StructureRepresentationProvider, StructureRepr
 import { StructureGroup, UnitsMeshParams, UnitsMeshVisual, UnitsVisual } from '../../../mol-repr/structure/units-visual';
 import { VisualUpdateState } from '../../../mol-repr/util';
 import { VisualContext } from '../../../mol-repr/visual';
-import { Color } from '../../../mol-util/color';
 import { ParamDefinition as PD } from '../../../mol-util/param-definition';
 import { Theme, ThemeRegistryContext } from '../../../mol-theme/theme';
 import { NullLocation } from '../../../mol-model/location';
@@ -159,7 +158,7 @@ export const ConfalPyramidsRepresentationProvider = StructureRepresentationProvi
     factory: ConfalPyramidsRepresentation,
     getParams: getConfalPyramidsParams,
     defaultValues: PD.getDefaultValues(ConfalPyramidsParams),
-    defaultColorTheme: { name: 'uniform', props: { value: Color(0xFF3D5A) } }, // TODO: Change to the actual color theme once it is implemented
+    defaultColorTheme: { name: 'confal-pyramids' },
     defaultSizeTheme: { name: 'uniform' },
     isApplicable: (structure: Structure) => structure.models.some(m => ConfalPyramids.isApplicable(m)),
     ensureCustomProperties: {