Add ModelWithCoordinates transform (#1378)

* Add ModelWithCoordinates transform

* PR feedback
This commit is contained in:
David Sehnal
2024-12-08 18:21:13 +01:00
committed by GitHub
parent b42a6d4636
commit 5cc28c9471
5 changed files with 107 additions and 10 deletions

View File

@@ -0,0 +1,45 @@
# Assign custom conformation to a Model
This document shows how to update model conformation dynamically using the `ModelWithCoordinates` transforms. If this does not work well with your particular use case, it is suggested to write a custom version of `ModelWithCoordinates` with similar usage as outlined in this document.
```ts
async function animateFirstXCoordinateExample(plugin: PluginContext, url: string, format: BuiltInTrajectoryFormat) {
// Load data
const _data = await plugin.builders.data.download({ url });
const trajectory = await plugin.builders.structure.parseTrajectory(_data, format);
const hierarchy = await this.plugin.builders.structure.hierarchy.applyPreset(trajectory, 'default');
if (!hierarchy) return;
// Insert ModelWithCoordinates cell to be updated in the loop bellow
const coordinatesNode = await plugin.build().to(hierarchy!.model).insert(ModelWithCoordinates).commit();
const x0 = hierarchy!.model.data!.atomicConformation.x[0];
let xOffset = 0;
async function animateFirstXCoord() {
// Normally, the whole conformation would come from an API/library call, but here we fake it:
const { x, y, z } = hierarchy!.model.data!.atomicConformation;
const nextX = [...(x as number[])];
nextX[0] = x0 + xOffset;
xOffset += 0.05;
if (xOffset > 1) xOffset = 0;
// Construct new coodinate frame from the data and commit the update.
// Rest of the state tree will reconcile automatically.
await plugin.build().to(coordinatesNode).update({
atomicCoordinateFrame: {
elementCount: x.length,
time: { value: 0, unit: 'step' },
xyzOrdering: { isIdentity: true },
x: nextX,
y,
z,
}
}).commit();
requestAnimationFrame(animateFirstXCoord);
}
animateFirstXCoord();
}
// animateFirstXCoordinateExample('https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/CID/2244/record/SDF/?record_type=3d', 'sdf');
```

View File

@@ -40,6 +40,7 @@ nav:
- CIF Schemas: 'plugin/cif-schemas.md'
- State Transforms:
- Custom Trajectory: 'plugin/transforms/custom-trajectory.md'
- Custom Conformation: 'plugin/transforms/custom-conformation.md'
- Data Access Tools:
- 'data-access-tools/model-server.md'
- Volume Server: