tweaks

src/examples/alpha-orbitals/index.ts

@@ -21,7 +21,7 @@ import { debounceTime, skip } from 'rxjs/operators';
 import './index.html';
 import { Basis, AlphaOrbital } from '../../extensions/alpha-orbitals/data-model';
 import { PluginCommands } from '../../mol-plugin/commands';
-import { canComputeGrid3dOnGPU } from '../../mol-gl/compute/grid3d-compute';
+import { canComputeGrid3dOnGPU } from '../../mol-gl/compute/grid3d';
 require('mol-plugin-ui/skin/light.scss');
 
 interface DemoInput {

src/extensions/alpha-orbitals/data-model.ts

@@ -7,8 +7,8 @@
 import { Mat4, Tensor, Vec3 } from '../../mol-math/linear-algebra';
 import { Grid } from '../../mol-model/volume';
 import { SphericalBasisOrder } from './spherical-functions';
-import { Box3D } from '../../mol-math/geometry';
-import { arrayMin, arrayMax, arrayRms } from '../../mol-util/array';
+import { Box3D, RegularGrid3d } from '../../mol-math/geometry';
+import { arrayMin, arrayMax, arrayRms, arrayMean } from '../../mol-util/array';
 
 // Note: generally contracted gaussians are currently not supported.
 export interface SphericalElectronShell {
@@ -95,7 +95,7 @@ export function initCubeGrid(params: CubeGridComputationParams): CubeGridInfo {
 
 const BohrToAngstromFactor = 0.529177210859;
 
-export function createGrid(gridInfo: CubeGridInfo, values: Float32Array, axisOrder: number[]) {
+export function createGrid(gridInfo: RegularGrid3d, values: Float32Array, axisOrder: number[]) {
     const boxSize = Box3D.size(Vec3(), gridInfo.box);
     const boxOrigin = Vec3.clone(gridInfo.box.min);
 
@@ -122,7 +122,7 @@ export function createGrid(gridInfo: CubeGridInfo, values: Float32Array, axisOrd
         stats: {
             min: arrayMin(values),
             max: arrayMax(values),
-            mean: arrayMax(values),
+            mean: arrayMean(values),
             sigma: arrayRms(values),
         },
     };

src/extensions/alpha-orbitals/density.ts

@@ -5,7 +5,7 @@
  */
 
 import { sortArray } from '../../mol-data/util';
-import { canComputeGrid3dOnGPU } from '../../mol-gl/compute/grid3d-compute';
+import { canComputeGrid3dOnGPU } from '../../mol-gl/compute/grid3d';
 import { WebGLContext } from '../../mol-gl/webgl/context';
 import { Task } from '../../mol-task';
 import { AlphaOrbital, createGrid, CubeGrid, CubeGridComputationParams, initCubeGrid } from './data-model';
@@ -19,9 +19,9 @@ export function createSphericalCollocationDensityGrid(
 
         let matrix: Float32Array;
         if (canComputeGrid3dOnGPU(webgl)) {
-            console.time('gpu');
+            // console.time('gpu');
             matrix = await gpuComputeAlphaOrbitalsDensityGridValues(ctx, webgl!, cubeGrid, orbitals);
-            console.timeEnd('gpu');
+            // console.timeEnd('gpu');
         } else {
             throw new Error('Missing OES_texture_float WebGL extension.');
         }

src/extensions/alpha-orbitals/gpu/compute.ts

@@ -4,7 +4,7 @@
  * @author David Sehnal <david.sehnal@gmail.com>
  */
 
-import { createGrid3dComputeRenderable } from '../../../mol-gl/compute/grid3d-compute';
+import { createGrid3dComputeRenderable } from '../../../mol-gl/compute/grid3d';
 import { TextureSpec, UnboxedValues, UniformSpec } from '../../../mol-gl/renderable/schema';
 import { WebGLContext } from '../../../mol-gl/webgl/context';
 import { RuntimeContext } from '../../../mol-task';

src/extensions/alpha-orbitals/orbitals.ts

@@ -7,7 +7,7 @@
  */
 
 import { sortArray } from '../../mol-data/util';
-import { canComputeGrid3dOnGPU } from '../../mol-gl/compute/grid3d-compute';
+import { canComputeGrid3dOnGPU } from '../../mol-gl/compute/grid3d';
 import { WebGLContext } from '../../mol-gl/webgl/context';
 import { Task } from '../../mol-task';
 import { sphericalCollocation } from './collocation';