From 6d0776788d0426a647757f9d1d7f8bea72c47331 Mon Sep 17 00:00:00 2001
From: Alexander Rose <alex.rose@rcsb.org>
Date: Fri, 26 Apr 2019 11:38:13 -0700
Subject: [PATCH] added 'illustrative' color theme
---
src/mol-theme/color.ts | 2 +
src/mol-theme/color/illustrative.ts | 80 +++++++++++++++++++++++++++++
2 files changed, 82 insertions(+)
create mode 100644 src/mol-theme/color/illustrative.ts
diff --git a/src/mol-theme/color.ts b/src/mol-theme/color.ts
index a2c241768..38619982f 100644
--- a/src/mol-theme/color.ts
+++ b/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,
diff --git a/src/mol-theme/color/illustrative.ts b/src/mol-theme/color/illustrative.ts
new file mode 100644
index 000000000..b25da5db4
--- /dev/null
+++ b/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
+}
\ No newline at end of file
--
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