Editing the structure

WEAS supports direct, interactive editing in the GUI with automatic synchronization to the Python structure.

Edit the structure

Select Atoms

There are three ways to select atoms:

  • Pick: click an atom to select it (click again to deselect).

  • Box: hold Shift and drag to box-select atoms.

  • Lasso: hold Shift + Alt and drag to lasso-select atoms.

Move, Rotate, Scale, Duplicate

Use keyboard shortcuts to transform the current selection, move the mouse to apply, and click to confirm.

  • g translate

  • r rotate

  • s scale

  • d duplicate and move

Rotation defaults to the camera axis through the selection center. To rotate around a custom axis, press r to enter rotate mode, then press a and click one or two atoms, then press a again to exit axis picking. One atom sets the rotation center (camera axis), two atoms define the bond axis. The axis is shown with orange crosses and a long orange line (for two atoms), and stays active until you redefine it. Press a again to exit axis picking and rotate; click an axis atom again to deselect it. Press r then x, y, or z to lock rotation to a world axis (press the same key again to unlock).

Translate Axis Lock

Press g to translate, then press x, y, or z to lock movement to that axis. To translate along an atom-defined axis, press g then a and click two atoms, then press a again to exit axis picking. To translate in an atom-defined plane, press g then a and click three atoms, press a again to exit axis picking, then press p for plane or n for normal.

Operation

Shortcut

Move

g

Rotate

r

Duplicate

d

Delete selected atoms

Press Delete to remove the selected atoms.