diff --git a/src/examples/alpha-orbitals/index.ts b/src/examples/alpha-orbitals/index.ts
index d10e5234fb839560ea76aabea49625274f6ab223..c9fa0ca36f5876b0cb19f7f50aa019347ad0a873 100644
--- a/src/examples/alpha-orbitals/index.ts
+++ b/src/examples/alpha-orbitals/index.ts
@@ -36,7 +36,8 @@ interface DemoInput {
interface Params {
orbitalIndex: number,
- isoValue: number
+ isoValue: number,
+ staticIsovalues: boolean
}
export class AlphaOrbitalsExample {
@@ -71,7 +72,7 @@ export class AlphaOrbitalsExample {
}
readonly params = new BehaviorSubject<ParamDefinition.For<Params>>({ } as any);
- readonly state = new BehaviorSubject<Params>({ orbitalIndex: 32, isoValue: 1 });
+ readonly state = new BehaviorSubject<Params>({ orbitalIndex: 32, isoValue: 1, staticIsovalues: true });
private volume?: StateObjectSelector<PluginStateObject.Volume.Data, typeof CreateOrbitalVolume>;
private positive?: StateObjectSelector<PluginStateObject.Volume.Representation3D, typeof StateTransforms.Representation.VolumeRepresentation3D>;
@@ -84,13 +85,19 @@ export class AlphaOrbitalsExample {
const state = this.state.value;
await this.plugin.build().to(this.volume).update(CreateOrbitalVolume, () => ({ index: state.orbitalIndex })).commit();
this.currentParams.orbitalIndex = this.state.value.orbitalIndex;
- this.isovalues = computeIsocontourValues(this.volume.data!.grid.cells.data as any, 0.85);
- await this.setIsovalue();
+ this.currentParams.staticIsovalues = this.state.value.staticIsovalues;
+ this.currentParams.isoValue = this.state.value.isoValue;
+
+ if (!state.staticIsovalues) {
+ this.isovalues = computeIsocontourValues(this.volume.data!.grid.cells.data as any, 0.85);
+ await this.setIsovalue();
+ }
}
private setIsovalue() {
const { positive, negative } = this.isovalues;
this.currentParams.isoValue = this.state.value.isoValue;
+ this.currentParams.staticIsovalues = this.state.value.staticIsovalues;
const update = this.plugin.build();
update.to(this.positive!).update(this.volumeParams(positive, ColorNames.blue));
update.to(this.negative!).update(this.volumeParams(negative, ColorNames.red));
@@ -100,14 +107,14 @@ export class AlphaOrbitalsExample {
private volumeParams(value: number | undefined, color: Color) {
return createVolumeRepresentationParams(this.plugin, this.volume!.data!, {
// type: 'isosurface',
- // typeParams: { isoValue: { kind: 'absolute', absoluteValue: positive } },
+ // typeParams: { isoValue: { kind: 'absolute', absoluteValue: (value ?? 1000) * this.state.value.isoValue } },
// color: 'uniform',
// colorParams: { value: ColorNames.blue }
type: 'direct-volume',
typeParams: {
renderMode: {
name: 'isosurface',
- params: { isoValue: { kind: 'absolute', absoluteValue: (value ?? 1000) * this.state.value.isoValue }, singleLayer: false }
+ params: { isoValue: { kind: 'absolute', absoluteValue: (value ?? 1000) * this.state.value.isoValue }, singleLayer: true }
}
},
color: 'uniform',
@@ -151,12 +158,13 @@ export class AlphaOrbitalsExample {
await repr.commit();
this.params.next({
- orbitalIndex: ParamDefinition.Numeric(this.currentParams.orbitalIndex, { min: 0, max: input.orbitals.length - 1 }),
- isoValue: ParamDefinition.Numeric(1, { min: 0.5, max: 3, step: 0.1 })
+ orbitalIndex: ParamDefinition.Numeric(this.currentParams.orbitalIndex, { min: 0, max: input.orbitals.length - 1 }, { immediateUpdate: true, isEssential: true }),
+ isoValue: ParamDefinition.Numeric(this.currentParams.isoValue, { min: 0.5, max: 3, step: 0.1 }, { immediateUpdate: true, isEssential: false }),
+ staticIsovalues: ParamDefinition.Boolean(this.currentParams.staticIsovalues)
});
- this.state.pipe(skip(1), debounceTime(1000 / 30)).subscribe(async params => {
- if (params.orbitalIndex !== this.currentParams.orbitalIndex) {
+ this.state.pipe(skip(1), debounceTime(1000 / 24)).subscribe(async params => {
+ if (params.orbitalIndex !== this.currentParams.orbitalIndex || params.staticIsovalues !== this.currentParams.staticIsovalues) {
this.setIndex();
} else if (params.isoValue !== this.currentParams.isoValue) {
this.setIsovalue();
diff --git a/src/examples/alpha-orbitals/transforms.ts b/src/examples/alpha-orbitals/transforms.ts
index 2185352228f97d7b97ffdd1e73d4bd9347cb6777..d0344f7a60446c4ceb88a09c269e82fc01d3627b 100644
--- a/src/examples/alpha-orbitals/transforms.ts
+++ b/src/examples/alpha-orbitals/transforms.ts
@@ -61,6 +61,7 @@ export const CreateOrbitalVolume = PluginStateTransform.BuiltIn({
[25, 0.4],
[0, 0.35],
],
+ doNotComputeIsovalues: true
}, plugin.canvas3d?.webgl).runInContext(ctx);
const volume: Volume = {
grid: data.grid,
diff --git a/src/extensions/alpha-orbitals/cubes.ts b/src/extensions/alpha-orbitals/cubes.ts
index e6ada49eeb14cb7845365469aacf674bb6f3f936..0b36df06397258fe98a7f070e25275c7e4335e26 100644
--- a/src/extensions/alpha-orbitals/cubes.ts
+++ b/src/extensions/alpha-orbitals/cubes.ts
@@ -27,7 +27,7 @@ export interface CubeGridInfo {
export interface CubeGrid {
grid: Grid;
- isovalues: { negative?: number; positive?: number };
+ isovalues?: { negative?: number; positive?: number };
}
export interface Basis {
@@ -59,6 +59,7 @@ export interface SphericalCollocationParams {
boxExpand: number;
gridSpacing: number | [atomCountThreshold: number, spacing: number][];
alphaOrbitals: number[];
+ doNotComputeIsovalues?: boolean
}
export function createSphericalCollocationGrid(
@@ -106,13 +107,13 @@ export function createSphericalCollocationGrid(
// }
// }
- return createCubeGrid(cParams.grid, matrixGL, [0, 1, 2]);
+ return createCubeGrid(cParams.grid, matrixGL, [0, 1, 2], !params.doNotComputeIsovalues);
});
}
const BohrToAngstromFactor = 0.529177210859;
-function createCubeGrid(gridInfo: CubeGridInfo, values: Float32Array, axisOrder: number[]) {
+function createCubeGrid(gridInfo: CubeGridInfo, values: Float32Array, axisOrder: number[], computeIsovalues: boolean) {
const boxSize = Box3D.size(Vec3(), gridInfo.box);
const boxOrigin = Vec3.clone(gridInfo.box.min);
@@ -146,11 +147,16 @@ function createCubeGrid(gridInfo: CubeGridInfo, values: Float32Array, axisOrder:
// TODO: when using GPU rendering, the cumulative sum can be computed
// along the ray on the fly
- console.time('iso');
- const isovalues = computeIsocontourValues(values, 0.85);
- console.timeEnd('iso');
- console.log(isovalues);
+ let isovalues: { negative?: number, positive?: number } | undefined;
+
+ if (computeIsovalues) {
+ console.time('iso');
+ const isovalues = computeIsocontourValues(values, 0.85);
+ console.timeEnd('iso');
+ console.log(isovalues);
+ }
+
return { grid, isovalues };
}
diff --git a/src/mol-plugin-ui/controls/parameters.tsx b/src/mol-plugin-ui/controls/parameters.tsx
index 9fa7379e51932239e0f032c90b586432d7d42b47..c21ac30f1d7e65a4abd617df1bae3898976ae49e 100644
--- a/src/mol-plugin-ui/controls/parameters.tsx
+++ b/src/mol-plugin-ui/controls/parameters.tsx
@@ -368,7 +368,8 @@ export class NumberRangeControl extends SimpleParam<PD.Numeric> {
renderControl() {
const value = typeof this.props.value === 'undefined' ? this.props.param.defaultValue : this.props.value;
return <Slider value={value} min={this.props.param.min!} max={this.props.param.max!}
- step={this.props.param.step} onChange={this.onChange} disabled={this.props.isDisabled} onEnter={this.props.onEnter} />;
+ step={this.props.param.step} onChange={this.onChange} onChangeImmediate={this.props.param.immediateUpdate ? this.onChange : void 0}
+ disabled={this.props.isDisabled} onEnter={this.props.onEnter} />;
}
}
diff --git a/src/mol-plugin-ui/controls/slider.tsx b/src/mol-plugin-ui/controls/slider.tsx
index 4daa902544ccaca9c166eda393eda7e0d288f626..7051acb8e2f99ff2968bfea80cdbf1473dd384c1 100644
--- a/src/mol-plugin-ui/controls/slider.tsx
+++ b/src/mol-plugin-ui/controls/slider.tsx
@@ -15,6 +15,7 @@ export class Slider extends React.Component<{
value: number,
step?: number,
onChange: (v: number) => void,
+ onChangeImmediate?: (v: number) => void,
disabled?: boolean,
onEnter?: () => void
}, { isChanging: boolean, current: number }> {
@@ -37,6 +38,7 @@ export class Slider extends React.Component<{
updateCurrent = (current: number) => {
this.setState({ current });
+ this.props.onChangeImmediate?.(current);
}
updateManually = (v: number) => {
diff --git a/src/mol-util/param-definition.ts b/src/mol-util/param-definition.ts
index cdd4cee2798764cd64d04e6e0abb749e22871e72..1a441a9d8120c7ddb39518b0ea2258f1ea514e75 100644
--- a/src/mol-util/param-definition.ts
+++ b/src/mol-util/param-definition.ts
@@ -199,10 +199,13 @@ export namespace ParamDefinition {
}
export interface Numeric extends Base<number>, Range {
- type: 'number'
+ type: 'number',
+ immediateUpdate?: boolean
}
- export function Numeric(defaultValue: number, range?: { min?: number, max?: number, step?: number }, info?: Info): Numeric {
- return setInfo<Numeric>(setRange({ type: 'number', defaultValue }, range), info);
+ export function Numeric(defaultValue: number, range?: { min?: number, max?: number, step?: number }, info?: Info & { immediateUpdate?: boolean }): Numeric {
+ const ret = setInfo<Numeric>(setRange({ type: 'number', defaultValue }, range), info);
+ if (info?.immediateUpdate) ret.immediateUpdate = true;
+ return ret;
}
export interface Interval extends Base<[number, number]>, Range {