openchemlib 9.22.1 → 9.23.0

package/dist/openchemlib.d.ts

@@ -246,6 +246,17 @@ export interface Rectangle {
   height: number;
 }
 
+export interface Coordinates {
+  /** X-coordinate. */
+  x: number;
+
+  /** Y-coordinate. */
+  y: number;
+
+  /** Z-coordinate. */
+  z: number;
+}
+
 export declare class Molecule {
   /**
    * Construct a new molecule.
@@ -1804,6 +1815,33 @@ export declare class Molecule {
 
   scaleCoords(f: number): void;
 
+  /**
+   * Returns a copy of the atom's 3D coordinates. Mutating it does not change the
+   * molecule; use `setCoordinates` (or `setAtomX`/`setAtomY`/`setAtomZ`) to
+   * write the values back.
+   */
+  getCoordinates(atom: number): Coordinates;
+
+  setCoordinates(atom: number, coordinates: Coordinates): void;
+
+  /**
+   * 3D translation of every atom by a `{ x, y, z }` vector (`translateCoords` is
+   * 2D and ignores z).
+   */
+  translate(coordinates: Coordinates): void;
+
+  /**
+   * Rotates every atom in 3D by a 3x3 matrix. OpenChemLib uses the row-vector
+   * convention: `x' = x*m[0][0] + y*m[1][0] + z*m[2][0]` (and likewise for y, z).
+   */
+  rotate(matrix: number[][]): void;
+
+  /** Translate the molecule so its center of gravity is at the origin. */
+  center(): void;
+
+  /** Center of gravity (all atoms with equal weight); `{ x: 0, y: 0, z: 0 }` if there are no atoms. */
+  getCenterOfGravity(): Coordinates;
+
   zoomAndRotateInit(x: number, y: number): void;
 
   zoomAndRotate(zoom: number, angle: number, selected: boolean): void;