diff --git a/src/examples/alpha-orbitals/index.ts b/src/examples/alpha-orbitals/index.ts index f72725363419cbeea007a227c7f7c6f0260e191e..612a835a06732b47f4d3df9257442fe0f8ab0294 100644 --- a/src/examples/alpha-orbitals/index.ts +++ b/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 { diff --git a/src/extensions/alpha-orbitals/data-model.ts b/src/extensions/alpha-orbitals/data-model.ts index 4c7c1edc909eed748e2e355926e4a60550c64bea..9141f0f569009a758f55fbaf5ad9c759c45adb5e 100644 --- a/src/extensions/alpha-orbitals/data-model.ts +++ b/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), }, }; diff --git a/src/extensions/alpha-orbitals/density.ts b/src/extensions/alpha-orbitals/density.ts index d7809a692123b8865fb70e26baecf426bac7f4b3..73b00ed07924ac5d7f487377eb727d24cdc449cc 100644 --- a/src/extensions/alpha-orbitals/density.ts +++ b/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.'); } diff --git a/src/extensions/alpha-orbitals/gpu/compute.ts b/src/extensions/alpha-orbitals/gpu/compute.ts index dfa3a2026195b4743a44149f890a82d8363ec06e..c142590f0d3258298e40aeb4b4074f11b4775e05 100644 --- a/src/extensions/alpha-orbitals/gpu/compute.ts +++ b/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'; diff --git a/src/extensions/alpha-orbitals/orbitals.ts b/src/extensions/alpha-orbitals/orbitals.ts index c6a3ced1e54af2dcaf324f180dd88bda642ed51f..4235852da5f5e5339cbeb831c05271a20505c620 100644 --- a/src/extensions/alpha-orbitals/orbitals.ts +++ b/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'; diff --git a/src/mol-gl/compute/grid3d-compute.ts b/src/mol-gl/compute/grid3d.ts similarity index 100% rename from src/mol-gl/compute/grid3d-compute.ts rename to src/mol-gl/compute/grid3d.ts