diff --git a/src/extensions/dnatco/confal-pyramids/behavior.ts b/src/extensions/dnatco/confal-pyramids/behavior.ts
index 2333dadf4eba40d7d9a09a45bfc6bc253b06ccc6..0041cd3b452e54a51953d64157e4fbedd60d0b32 100644
--- a/src/extensions/dnatco/confal-pyramids/behavior.ts
+++ b/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: () => ({
diff --git a/src/extensions/dnatco/confal-pyramids/color.ts b/src/extensions/dnatco/confal-pyramids/color.ts
new file mode 100644
index 0000000000000000000000000000000000000000..ededefa0d3f44639c9503dd1cc40edfb8953568c
--- /dev/null
+++ b/src/extensions/dnatco/confal-pyramids/color.ts
@@ -0,0 +1,178 @@
+/**
+ * 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)
+ }
+};
diff --git a/src/extensions/dnatco/confal-pyramids/representation.ts b/src/extensions/dnatco/confal-pyramids/representation.ts
index 51ffe42c260a8d6eedf6ac7b0ce7d466412aa709..841fc4cdb6571154f75edeb8c9c1f8f0b5a54ad5 100644
--- a/src/extensions/dnatco/confal-pyramids/representation.ts
+++ b/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: {