Tools analysis
Here I collect a disordered list of things about the surveyed tools. The main idea is that this list should provide input material for the design of the "perfect tool".
A checklist
| Question | Description |
|---|
| Main tool usage and specialization field |
A quick description of the tool intended usage, its main chemistry field specialization and
who this tool is intended to serve (end user, developer) |
| File formats |
File formats read |
| Representations offered |
Which chemistry representations are offered by this tool |
| User interaction possibilities |
Besides viewpoint movement |
| Other graphical elements and views supported |
From the graphical point of view which other functionalities are supported |
| Data model |
If it is visible |
| Extensibility |
Tool extensibility support |
| Other noteworthy capabilities |
Something this tool is able to do that is not found in other tools |
| Other noteworthy limitations |
Something really annoying |
| Performance and rendering support |
Shaders, advanced OpenGL, distribution, etc. |
Analyzed tools
DRAWxtl
- Main tool usage and specialization field
- End user viewer specialized for crystallography
- File formats
- CIF FDAT GSAS Schakal Shelx Wien2k. Reads also Fourier maps in the following formats:
GSAS JANA WIEN VASP FullProf CIF-FoFc
- Representations offered
- Ball-and-stick plus polyhedron (not only octa and tetra, see fajasit.str) and ellipsoids. Axis labels (Oabc) on the unit cell
- Other graphical elements and views supported
- Arbitrary arrows, lone pairs
- Extensibility
- Not extensible at all
- Other noteworthy capabilities
- Export to POV and VRML
- Other noteworthy limitations
- Vintage GUI, image export only as PostScript, pollute data directories
Chimera
- Main tool usage and specialization field
- End user viewer with analysis support for macromolecules
- File formats
- PDB, Mol2 plus various volumetric formats: NetCDF, DelPhi, XPLOR
- Representations offered
- Line, ball-and-stick, ribbons surfaces
- Other graphical elements and views supported
- I do not know
- Extensibility
- Python
- Other noteworthy capabilities
- Macromolecular simplified surfaces for identified components
- Other noteworthy limitations
- Sometimes it is hard to delete generated elements, no conversion for bohr coordinate values