Roadmap/To-do

• Move to Qt 4.4 and VTK 5.2; issue: Qwt doesn't seem to work properly with Qt 4.4
• Hide hydrogen atoms
• Re-enable multithreading (requires a lot of testing on multiple platforms) and make all operations interruptible. The first modules that will support multi-threading are file loading and orbital grid data generation
• (Mac OS) Move workspace tree and molecule properties widget into drawer
• New rendering engine supporting multi-pass rendering and FBOs, the plan is to get rid of OpenInventor and OpenMOIV dependencies. First version of new engine based on VTK and OpenSceneGraph is being developed and will be available in Molekel 5.4.
• Persistent settings: only a few settings are persistent across sessions; support for application-wide loadable preferences should be added.
• Support for new quantum chemistry formats: Q5COST and PCLOBE.
• Support for ambient occlusion. Already implemented as a separate stand-alone application for both atoms and surfaces; will move the code inside Molekel after new rendering engine is available.
• Add molecule display style control (liquorice/spacefill/ball & stick/wireframe) into main toolbar.
• Unify vibration/trajectory animation. The way vibration and trajectory animations are currently generated is completely different: vibrational modes are animated analytically (i.e. Position(x, y, z) = F(time) ) while trajectories are a simple sequence of frames; this can be solved by generating a frame sequence from vibrational modes and then repeat the animation indefinitely. This will also allow to jump to individual frames and greatly simplify the animation code and GUI(no need for Vibration & Trajectory selector.
• Support arrows for trajectories.
• Add GUI for changing arrows color and level of detail.
• Molden reader enhancements (frequency info is currently not read).
• Rotate by keyboard, not only by mouse
• Add/remove bonds
• Add/remove atoms
• Move atom/group: allow user to select and move an atom (or group of atoms) and and have bonds automatically recomputed while atom is moving
• Computation of approximated volume enclosed by surfaces
• Change per-molecule MEP scale
• Support for saving images with resolution higher than screen resolution (through off-screen rendering)
• Volume rendering: implement volume rendering for grid data; already implemented as a separate prototype; main issue is to provided a GUI to modify/load/save transfer functions and color-maps.