Building Models

Managlyph renders 3D geometry stored inside ABO containers. These models can represent molecular orbitals, isosurfaces, or general 3D meshes. Models are typically prepared using AboBuilder, a companion tool for constructing ABO files compatible with Managlyph.

Using AboBuilder

AboBuilder provides tools for constructing atomic structures and generating renderable geometry for use in Managlyph. It supports:

  • construction of molecular and atomic structures

  • generation of orbital and isosurface meshes

  • export of frame data and geometry to the ABO container format

AboBuilder is available at: https://ifilot.github.io/abobuilder/

Generated ABO files can be opened directly in Managlyph.

Integration with PyQInt

AboBuilder can integrate with PyQInt, a quantum chemistry library used to compute electronic structure properties such as molecular orbitals and electron density distributions.

PyQInt project page: https://github.com/ifilot/pyqint

This integration enables the generation of orbital surfaces and related data for visualization.

Typical workflow:

  1. Compute molecular orbitals or electron density using PyQInt.

  2. Use AboBuilder (in conjunction with PyTessel) to convert computed data into isosurfaces or meshes.

  3. Export the result to an ABO container.

  4. Open the ABO file in Managlyph for stereographic visualization.