color theme tweaks

- add optional grid property
- handle dColorType_direct for non direct-volume shaders

src/mol-geo/geometry/color-data.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  * @author David Sehnal <david.sehnal@gmail.com>
@@ -11,7 +11,7 @@ import { Color } from '../../mol-util/color';
 import { Vec2, Vec3, Vec4 } from '../../mol-math/linear-algebra';
 import { LocationIterator } from '../util/location-iterator';
 import { NullLocation } from '../../mol-model/location';
-import { LocationColor, ColorTheme } from '../../mol-theme/color';
+import { LocationColor, ColorTheme, ColorVolume } from '../../mol-theme/color';
 import { Geometry } from './geometry';
 import { createNullTexture, Texture } from '../../mol-gl/webgl/texture';
 
@@ -48,8 +48,18 @@ function _createColors(locationIt: LocationIterator, positionIt: LocationIterato
         case 'groupInstance': return createGroupInstanceColor(locationIt, colorTheme.color, colorData);
         case 'vertex': return createVertexColor(positionIt, colorTheme.color, colorData);
         case 'vertexInstance': return createVertexInstanceColor(positionIt, colorTheme.color, colorData);
-        case 'volume': return createGridColor((colorTheme as any).grid, 'volume', colorData);
-        case 'volumeInstance': return createGridColor((colorTheme as any).grid, 'volumeInstance', colorData);
+        case 'volume':
+            if (colorTheme.grid) {
+                return createGridColor(colorTheme.grid, 'volume', colorData);
+            } else {
+                throw new Error('Grid missing for "volume" color theme');
+            }
+        case 'volumeInstance':
+            if (colorTheme.grid) {
+                return createGridColor(colorTheme.grid, 'volumeInstance', colorData);
+            } else {
+                throw new Error('Grid missing for "volume" color theme');
+            }
         case 'direct': return createDirectColor(colorData);
     }
 }
@@ -207,12 +217,6 @@ function createVertexInstanceColor(locationIt: LocationIterator, color: Location
 
 //
 
-interface ColorVolume {
-    colors: Texture
-    dimension: Vec3
-    transform: Vec4
-}
-
 export function createGridColor(grid: ColorVolume, type: ColorType, colorData?: ColorData): ColorData {
     const { colors, dimension, transform } = grid;
     const width = colors.getWidth();

src/mol-gl/shader/chunks/color-vert-params.glsl.ts

@@ -19,6 +19,8 @@ uniform float uBumpiness;
         uniform vec3 uColorGridDim;
         uniform vec4 uColorGridTransform;
         uniform sampler2D tColorGrid;
+    #elif defined(dColorType_direct)
+        varying vec4 vColor;
     #endif
 
     #ifdef dUsePalette

src/mol-theme/color.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -35,17 +35,25 @@ import { OperatorHklColorThemeProvider } from './color/operator-hkl';
 import { PartialChargeColorThemeProvider } from './color/partial-charge';
 import { AtomIdColorThemeProvider } from './color/atom-id';
 import { EntityIdColorThemeProvider } from './color/entity-id';
-import { TextureFilter } from '../mol-gl/webgl/texture';
+import { Texture, TextureFilter } from '../mol-gl/webgl/texture';
 import { VolumeValueColorThemeProvider } from './color/volume-value';
+import { Vec3, Vec4 } from '../mol-math/linear-algebra';
 
 export type LocationColor = (location: Location, isSecondary: boolean) => Color
 
+export interface ColorVolume {
+    colors: Texture
+    dimension: Vec3
+    transform: Vec4
+}
+
 export { ColorTheme };
 interface ColorTheme<P extends PD.Params> {
     readonly factory: ColorTheme.Factory<P>
     readonly granularity: ColorType
     readonly color: LocationColor
     readonly props: Readonly<PD.Values<P>>
+    readonly grid?: ColorVolume
     /**
      * if palette is defined, 24bit RGB color value normalized to interval [0, 1]
      * is used as index to the colors