STM4 – to do
Must do
- Clean and document the Molecule class hierarchy
- Add nodisplay to fpStudio reader
Requested new modules
- Merge more than one data cube
- Create a module to select the atom data (scalar or vector)
Requested new functionalities
- Color by global data
- PDB reader: put a switch to select the structure end keyword. Put a model selection slider
- Add a method to set a personalized color schema (Info Set) to be used by default
New interesting functionalities
- Dummy atoms (read by Mol2 sometimes) and the corresponding special bond type (working on)
- Merge structures that takes an array of structures as input
- Select residue within distance
- Special bonds by a lace of spheres or using textures with transparency
- Remove a quarter of a structure (module Crop Structure)
- In fpStudio reader input K lines as globals
- Add a toggle in the Reader to load all steps (a combination of multiframe plus run)
- Ported the Align Structures modules: should be checked because seems not to do anything
Code efficiency
- Consolidate preload functions (and remove unneeded parts inside Preload() function)
- Review of the MoleculeOut output building routines to see if they are really needed or could be simplified.
- Display unit cell using lines (instead of the current edges of structured mesh)
- Investigate how to avoid (unneeded) data copies
- Cache the derived data (like fractional coordinates)
Other
- Is a new version of MolViewer needed?
- Trajectories as first class data
- Data mining (autocorrelation, clustering)
- Geometric equivalent positions
- Investigate toolkits like ObjCryst
- Read using OpenBabel
- Point light to highlight important parts (details by light: point light on the important point)
- Zeolites: find pores, cavities and channels
- How to verify congruence between PDB and corresponding DCD file?
- Far plane usage to simplify the scene
- Counter of the active readers/writers. When goes to zero, unload the plugins
- Multidimensional data analysis
- Remove random/uninteresting motions