diff --git a/CHANGELOG.md b/CHANGELOG.md
index dd6600dfda724293d007181cfd210cd9244d8e06..2a1d89ceb48816b9fba33df24af66d4570bb3c61 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -8,8 +8,9 @@ Note that since we don't clearly distinguish between a public and private interf
- [Breaking] Rename the ``model-index`` color theme to ``trajectory-index``
- Add a new ``model-index`` color theme that uniquely colors each loaded model
-- Add the new ``model-index`` color theme as an option for the carbon color in the ``element-symbol`` and ``ilustrative`` color themes
-- Add nearest method to lookup3d
+- Add the new ``model-index`` and ``structure-index`` color themes as an option for the carbon color in the ``element-symbol`` and ``ilustrative`` color themes
+- Add ``structure-index`` color theme that uniquely colors each root structure
+- Add ``nearest`` method to ``Lookup3D``
- Add mipmap-based blur for skybox backgrounds
## [v3.19.0] - 2022-10-01
diff --git a/src/mol-model/structure/structure/structure.ts b/src/mol-model/structure/structure/structure.ts
index 3c2dfdc6322d5895bf82dbd5c6689c78b58d4bae..afcec12747ba27d40354809ab07bb8cc603366b1 100644
--- a/src/mol-model/structure/structure/structure.ts
+++ b/src/mol-model/structure/structure/structure.ts
@@ -1357,6 +1357,9 @@ namespace Structure {
export type Index = number;
export const Index = CustomStructureProperty.createSimple<Index>('index', 'root');
+ export type MaxIndex = number;
+ export const MaxIndex = CustomStructureProperty.createSimple<MaxIndex>('max_index', 'root');
+
const PrincipalAxesProp = '__PrincipalAxes__';
export function getPrincipalAxes(structure: Structure): PrincipalAxes {
if (structure.currentPropertyData[PrincipalAxesProp]) return structure.currentPropertyData[PrincipalAxesProp];
diff --git a/src/mol-plugin/behavior/dynamic/custom-props/structure-info.ts b/src/mol-plugin/behavior/dynamic/custom-props/structure-info.ts
index f144a40cf4b83e608ba4e9c15ae18f5a4731e547..e2484b9ce1c95f8cb62b071636425f4ffa9ed1f1 100644
--- a/src/mol-plugin/behavior/dynamic/custom-props/structure-info.ts
+++ b/src/mol-plugin/behavior/dynamic/custom-props/structure-info.ts
@@ -65,6 +65,19 @@ export const StructureInfo = PluginBehavior.create({
}
}
+ private setStructureMaxIndex() {
+ const value = this.maxModelIndex;
+ const cells = this.ctx.state.data.select(StateSelection.Generators.rootsOfType(PluginStateObject.Molecule.Structure));
+ for (const c of cells) {
+ const s = c.obj?.data;
+ if (s) {
+ if (Structure.MaxIndex.get(s).value !== value) {
+ Structure.MaxIndex.set(s, { value }, value);
+ }
+ }
+ }
+ }
+
private handleModel(model: Model, oldModel?: Model) {
if (Model.Index.get(model).value === undefined) {
const oldIndex = oldModel && Model.Index.get(oldModel).value;
@@ -107,10 +120,12 @@ export const StructureInfo = PluginBehavior.create({
this.ctx.customModelProperties.register(Model.Index, true);
this.ctx.customModelProperties.register(Model.MaxIndex, true);
this.ctx.customStructureProperties.register(Structure.Index, true);
+ this.ctx.customStructureProperties.register(Structure.MaxIndex, true);
this.subscribeObservable(this.ctx.state.data.events.object.created, o => {
this.handle(o.ref, o.obj);
this.setModelMaxIndex();
+ this.setStructureMaxIndex();
});
this.subscribeObservable(this.ctx.state.data.events.object.updated, o => {
@@ -123,6 +138,7 @@ export const StructureInfo = PluginBehavior.create({
this.ctx.customModelProperties.unregister(Model.Index.descriptor.name);
this.ctx.customModelProperties.unregister(Model.MaxIndex.descriptor.name);
this.ctx.customStructureProperties.unregister(Structure.Index.descriptor.name);
+ this.ctx.customStructureProperties.unregister(Structure.MaxIndex.descriptor.name);
}
}
});
\ No newline at end of file
diff --git a/src/mol-theme/color.ts b/src/mol-theme/color.ts
index 2415d421bb860482d00cf6353efcd78e19a3c6bb..84af7dad2d2a34f23cfcb4f270fc068dda79f949 100644
--- a/src/mol-theme/color.ts
+++ b/src/mol-theme/color.ts
@@ -39,6 +39,7 @@ import { Texture, TextureFilter } from '../mol-gl/webgl/texture';
import { VolumeValueColorThemeProvider } from './color/volume-value';
import { Vec3, Vec4 } from '../mol-math/linear-algebra';
import { ModelIndexColorThemeProvider } from './color/model-index';
+import { StructureIndexColorThemeProvider } from './color/structure-index';
export type LocationColor = (location: Location, isSecondary: boolean) => Color
@@ -145,6 +146,7 @@ namespace ColorTheme {
'secondary-structure': SecondaryStructureColorThemeProvider,
'sequence-id': SequenceIdColorThemeProvider,
'shape-group': ShapeGroupColorThemeProvider,
+ 'structure-index': StructureIndexColorThemeProvider,
'trajectory-index': TrajectoryIndexColorThemeProvider,
'uncertainty': UncertaintyColorThemeProvider,
'unit-index': UnitIndexColorThemeProvider,
diff --git a/src/mol-theme/color/element-symbol.ts b/src/mol-theme/color/element-symbol.ts
index db1589b3559fed8c1d91584fd784075ad0de9580..a466848df48e6d5b9b41e5ffc1d4a6e30954eed2 100644
--- a/src/mol-theme/color/element-symbol.ts
+++ b/src/mol-theme/color/element-symbol.ts
@@ -20,6 +20,7 @@ import { EntityIdColorTheme, EntityIdColorThemeParams } from './entity-id';
import { assertUnreachable } from '../../mol-util/type-helpers';
import { EntitySourceColorTheme, EntitySourceColorThemeParams } from './entity-source';
import { ModelIndexColorTheme, ModelIndexColorThemeParams } from './model-index';
+import { StructureIndexColorTheme, StructureIndexColorThemeParams } from './structure-index';
// from Jmol http://jmol.sourceforge.net/jscolors/ (or 0xFFFFFF)
export const ElementSymbolColors = ColorMap({
@@ -37,6 +38,7 @@ export const ElementSymbolColorThemeParams = {
'entity-source': PD.Group(EntitySourceColorThemeParams),
'operator-name': PD.Group(OperatorNameColorThemeParams),
'model-index': PD.Group(ModelIndexColorThemeParams),
+ 'structure-index': PD.Group(StructureIndexColorThemeParams),
'element-symbol': PD.EmptyGroup()
}, { description: 'Use chain-id coloring for carbon atoms.' }),
saturation: PD.Numeric(0, { min: -6, max: 6, step: 0.1 }),
@@ -66,8 +68,9 @@ export function ElementSymbolColorTheme(ctx: ThemeDataContext, props: PD.Values<
pcc.name === 'entity-source' ? EntitySourceColorTheme(ctx, pcc.params).color :
pcc.name === 'operator-name' ? OperatorNameColorTheme(ctx, pcc.params).color :
pcc.name === 'model-index' ? ModelIndexColorTheme(ctx, pcc.params).color :
- pcc.name === 'element-symbol' ? undefined :
- assertUnreachable(pcc);
+ pcc.name === 'structure-index' ? StructureIndexColorTheme(ctx, pcc.params).color :
+ pcc.name === 'element-symbol' ? undefined :
+ assertUnreachable(pcc);
function elementColor(element: ElementSymbol, location: Location) {
return (carbonColor && element === 'C')
diff --git a/src/mol-theme/color/illustrative.ts b/src/mol-theme/color/illustrative.ts
index 89f21e2b5ace8749855ea68f37714bbbf809c3f7..18510ef68fdb85d0aa57c6d49ae08eefeae2009c 100644
--- a/src/mol-theme/color/illustrative.ts
+++ b/src/mol-theme/color/illustrative.ts
@@ -18,6 +18,7 @@ import { EntityIdColorTheme, EntityIdColorThemeParams } from './entity-id';
import { MoleculeTypeColorTheme, MoleculeTypeColorThemeParams } from './molecule-type';
import { EntitySourceColorTheme, EntitySourceColorThemeParams } from './entity-source';
import { ModelIndexColorTheme, ModelIndexColorThemeParams } from './model-index';
+import { StructureIndexColorTheme, StructureIndexColorThemeParams } from './structure-index';
const DefaultIllustrativeColor = Color(0xEEEEEE);
const Description = `Assigns an illustrative color that gives every chain a color based on the chosen style but with lighter carbons (inspired by David Goodsell's Molecule of the Month style).`;
@@ -30,6 +31,7 @@ export const IllustrativeColorThemeParams = {
'entity-source': PD.Group(EntitySourceColorThemeParams),
'molecule-type': PD.Group(MoleculeTypeColorThemeParams),
'model-index': PD.Group(ModelIndexColorThemeParams),
+ 'structure-index': PD.Group(StructureIndexColorThemeParams),
}),
carbonLightness: PD.Numeric(0.8, { min: -6, max: 6, step: 0.1 })
};
@@ -47,7 +49,8 @@ export function IllustrativeColorTheme(ctx: ThemeDataContext, props: PD.Values<I
props.style.name === 'entity-source' ? EntitySourceColorTheme(ctx, props.style.params) :
props.style.name === 'molecule-type' ? MoleculeTypeColorTheme(ctx, props.style.params) :
props.style.name === 'model-index' ? ModelIndexColorTheme(ctx, props.style.params) :
- assertUnreachable(props.style);
+ props.style.name === 'structure-index' ? StructureIndexColorTheme(ctx, props.style.params) :
+ assertUnreachable(props.style);
function illustrativeColor(location: Location, typeSymbol: ElementSymbol) {
const baseColor = styleColor(location, false);
diff --git a/src/mol-theme/color/structure-index.ts b/src/mol-theme/color/structure-index.ts
new file mode 100644
index 0000000000000000000000000000000000000000..28dda92802ae4db29fd67dc7f807fc3ec1988583
--- /dev/null
+++ b/src/mol-theme/color/structure-index.ts
@@ -0,0 +1,67 @@
+/**
+ * Copyright (c) 2022 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 { Location } from '../../mol-model/location';
+import { StructureElement, Bond, Structure } from '../../mol-model/structure';
+import { ColorTheme, LocationColor } from '../color';
+import { ParamDefinition as PD } from '../../mol-util/param-definition';
+import { ThemeDataContext } from '../../mol-theme/theme';
+import { getPaletteParams, getPalette } from '../../mol-util/color/palette';
+import { TableLegend, ScaleLegend } from '../../mol-util/legend';
+
+const DefaultColor = Color(0xCCCCCC);
+const Description = 'Gives every structure a unique color based on its index.';
+
+export const StructureIndexColorThemeParams = {
+ ...getPaletteParams({ type: 'colors', colorList: 'many-distinct' }),
+};
+export type StructureIndexColorThemeParams = typeof StructureIndexColorThemeParams
+export function getStructureIndexColorThemeParams(ctx: ThemeDataContext) {
+ return PD.clone(StructureIndexColorThemeParams);
+}
+
+export function StructureIndexColorTheme(ctx: ThemeDataContext, props: PD.Values<StructureIndexColorThemeParams>): ColorTheme<StructureIndexColorThemeParams> {
+ let color: LocationColor;
+ let legend: ScaleLegend | TableLegend | undefined;
+
+ if (ctx.structure) {
+ const size = (Structure.MaxIndex.get(ctx.structure).value ?? -1) + 1;
+
+ const palette = getPalette(size, props);
+ legend = palette.legend;
+
+ color = (location: Location): Color => {
+ if (StructureElement.Location.is(location)) {
+ return palette.color(Structure.Index.get(location.structure).value || 0)!;
+ } else if (Bond.isLocation(location)) {
+ return palette.color(Structure.Index.get(location.aStructure).value || 0)!;
+ }
+ return DefaultColor;
+ };
+ } else {
+ color = () => DefaultColor;
+ }
+
+ return {
+ factory: StructureIndexColorTheme,
+ granularity: 'instance',
+ color,
+ props,
+ description: Description,
+ legend
+ };
+}
+
+export const StructureIndexColorThemeProvider: ColorTheme.Provider<StructureIndexColorThemeParams, 'structure-index'> = {
+ name: 'structure-index',
+ label: 'Structure Index',
+ category: ColorTheme.Category.Chain,
+ factory: StructureIndexColorTheme,
+ getParams: getStructureIndexColorThemeParams,
+ defaultValues: PD.getDefaultValues(StructureIndexColorThemeParams),
+ isApplicable: (ctx: ThemeDataContext) => !!ctx.structure && ctx.structure.elementCount > 0
+};
\ No newline at end of file