MOptima
Chapter 10

Results, Export, and Reports

Result tabs

Every major calculation creates a result-focused view. Treat these tabs as the record of what was calculated, not only as temporary previews.

Result tabs preserve intermediate and final outputs so you can compare workflow stages without losing context.

If a project was saved while a calculation was still marked Running, that worker no longer exists after MOptima restarts. The result tab therefore opens as Interrupted, not Running. Choose Retry to repeat the saved request with its original structure and parameters. Older projects may not contain all required retry parameters; in that case the tab explains which setup panel to use to start the calculation again.

Reports

The project includes reporting utilities, including PDF-oriented output generation. Use exported reports when you need to share a calculation summary or archive a result package.

Reports and exported figures help convert calculation output into a shareable project record.

Molecular orbital viewer and PDF export

Choose Tools > Molecular Orbital Viewer... while the tab you want to inspect is active. MOptima takes a snapshot of that tab's current 3D structure and opens the viewer in a separate window, so you can continue comparing tabs without replacing their contents. On the Editor tab this snapshot preserves the exact current edited coordinates, including planar structures and manually arranged multi-molecule poses; the orbital preparation stage does not re-embed or re-space them.

The first MOptima version of this feature uses GFN2-xTB only. If xTB is not installed, use Tools > Download > xTB, then reopen the viewer. Closed-shell structures are supported; open-shell orbital selection is not yet available.

In the orbital viewer:

  1. Click an energy-level thumbnail to make that orbital active.
  2. Use the higher/lower controls to include additional orbitals in the energy diagram.
  3. Adjust isovalue, opacity, structure visibility, and the camera as needed.
  4. Choose Export > Export PDF... (Ctrl+P) to create a portrait A4 report containing the selected energy levels and orbital images.

The selected orbital is prepared before thumbnail work. Thumbnails are loaded only as their energy levels approach the visible scroll area; rotating the main view does not rebuild them. During an isovalue or opacity drag, the main surface uses a faster preview and returns to full quality when the control is released.

Changing the charge reruns xTB for the viewer snapshot. Orbital grid spacing is specified in Å and defaults to 0.25 Å; changing it invalidates and rebuilds the orbital surfaces. A smaller value is more detailed but consumes more time and memory. After an orbital is drawn, the viewer status reports grid and surface times separately. Closing MOptima is blocked while a viewer calculation or PDF export is still running, to avoid interrupting the result.

PDF export captures the orbital selection, camera, isovalue, opacity, structure visibility, and calculation metadata when export starts. Relevant controls stay locked until Qt confirms success or failure, so changes made during export cannot leak into only part of the report.

Before exporting reports

Check three things first:

  1. The correct tab is active.
  2. The structure orientation is readable.
  3. The project has been saved.

Suggested close-out workflow

  1. Save the project.
  2. Export the needed figures or report material.