Development topics

Default custom setting

• Add a custom configuration file (~/.batomsrc), which will be load by batoms to modify the default setting, such as atom color and bond style.

Selection

• use vertex group

• Based on symbols or topology or geometry.

Protein

• Display secondary structure

Bond

• add() function, set different options. (1) use default (2) use cutoff to build (3) copy from other.

• test add bond pair separately.

• use skin to update bond list for animation.

Polyhedra

• Information about coordination polyhedra: volumes

Atom

• Add vectors (arrows) to atoms to represent magnetic moments and so on

• boundary cut the original atoms in batoms, how to handle?

• Add particle system

• Ellipsoid

Cell

• draw reciprocal cell

Light

• For perspective view, SUN light bound to camera is not good.

Material

• add materials nodes

• add support for mix materials nodes

Volumetric

• Make 2D slices of volumetric data more beautiful

Molecular surface

• solvent accessible surface with respect to each atom

Algorithm

• Find high order bond for aromatics. (eg. using CSD Python API, https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/substructure_searching.html#)

• Faster bond-search algorithm.

• More robust cavity search algorithm.

Animations

• update the shape keys for batoms.replace and so on

• Vibrations

Interface

• add support for NOMAD

• add support for open-babel. (PyBel)

GUI

• Add view from unit cell axis (a, b, c)

• Add batoms commands in the menu (eg. right click menu)

Force field

• Can we enforce the force filed while editing (grab rotation)!!!? Could be modal.

• Add force field to relax the structure (by ASE)

Plugin (maybe)

• Create a new github repository to shafe Plugin

Language

• docs translated into other languages