From 881cbc19476c81b4dad6511412be8444c2cc8215 Mon Sep 17 00:00:00 2001
From: David Sehnal <david.sehnal@gmail.com>
Date: Thu, 3 Dec 2020 13:54:51 +0100
Subject: [PATCH] tweaks
---
src/examples/alpha-orbitals/index.ts | 2 +-
src/extensions/alpha-orbitals/data-model.ts | 8 ++++----
src/extensions/alpha-orbitals/density.ts | 6 +++---
src/extensions/alpha-orbitals/gpu/compute.ts | 2 +-
src/extensions/alpha-orbitals/orbitals.ts | 2 +-
src/mol-gl/compute/{grid3d-compute.ts => grid3d.ts} | 0
6 files changed, 10 insertions(+), 10 deletions(-)
rename src/mol-gl/compute/{grid3d-compute.ts => grid3d.ts} (100%)
diff --git a/src/examples/alpha-orbitals/index.ts b/src/examples/alpha-orbitals/index.ts
index f72725363..612a835a0 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 4c7c1edc9..9141f0f56 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 d7809a692..73b00ed07 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 dfa3a2026..c142590f0 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 c6a3ced1e..4235852da 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
--
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