The initial SBEVSL dicitionary will be based on the following versions of existing CIF dictionaries:
The SBEVSL dictionary will serve as a master ontology for scripting in molecular visualization.
As an example of what needs to be done, different graphics programs and platforms have different conventions for the organization of the picture elements (pixels) from which modern graphical images are created. The ARRAY_STRUCTURE category in the imgCIF dictionary provides the definitions needed to unambiguously specify the physical layout of image pixels according to all known pixel organizations. To this we will add new categories of definitions to specify logical windows, viewports and clipping in a manner consistent with X-windows, OpenGL, MS Windows and other commonly used molecular graphics conventions. Just as the imgCIF dictionary includes definitions for time-sequenced frames of detector images, we will add the necessary definitions for creation of molecular graphics movies.
Many of the necessary definitions involve presentation of algorithmic relationships among definitions, e.g. to specify symmetry transformations, perspective transformations, ray tracing, shadows, etc. Following the lead established in the dRel and StarDDL projects, we will include these algorithms in the SBEVSL dictionary as executable code, not just as comments. This will allow the SBEVSL dictionary to be executable and will facilitate the coupling of user and developer-created extensions, both in scripts and in local dictionaries, with the definitions in the dictionary
In order to consolidate the approaches to molecular graphics scripting, we will adopt an approach similar to that used to define UML, but with tools appropriate to the domain of structural biology. The PDB format description, the PDB's mmCIF exchange dictionary and the core CIF dictionary used for small molecules will be important reference documents for the SBEVSL dictionary, as will the imgCIF dictionary used, among other purposes, to specify the pixel-by-pixel layout of images.
For a computer scientist, object-oriented programming is a very natural way to create and use software managing graphic "objects". For a structural biologist working with a molecular graphics program, an atom or a residue or a sheet strand is just a static object. For such a user, the object has various attributes, such as coordinates, color, and mode of display (CPK, ball and stick, Lee-Richards surface, etc.). The user wants to be able to examine and change the attributes of the object, but he would be rather upset and confused if the object had a mind of its own, if it were to take actions. The computer scientist, on the other hand, most definitely does want an object to have a mind of its own, to take actions. Indeed, for a computer scientist, the essence of object-oriented programming is to be able to associate behaviors with objects, and, if s/he is a purist, s/he will not allow the user to change any of the attributes of an object directly, but will insist that the user politely send the object a message and ask it to use its behaviors (its "actions" or "methods") to change its attributes all by itself. Bridging this divergence of views is the most challenging problem that the SBEVSL project must address. In order to allow full extensibility of the scripting language as structural biologists explore new ways in which to visualize and understand biological molecules, it must fully support object-oriented programming with full message passing and complex hierarchical relationships among classes of objects. In order to be useful and acceptable to most structural biologists, it must allow them to work with the scripting language without being aware of the complexities of objects.
The current scripting language in RasMol is very flat and procedural. Most of the major objects a user will need to manipulate are implicitly predefined and users are free to change their attributes directly. For example, a user might write a script saying:
load pdb xxx.pdb spacefill color cpk select nitrogen color [60,60,255] select oxygen color [255,60,60]
in which a coordinate file in PDB format is loaded, rendered as a spacefilling CPK model, with the colors of the nitrogen atoms adjusted from the usual sky blue (which is represented in RGB format as [58,144,255]) to a somewhat stronger blue ([60,60,255]), and oxygen from bright red ([255,0,0]) to a somewhat pastel red ([255,60,60]). The closest RasMol comes to defining objects is by allowing the user to give a name to some collection of objects with a "define" command.
The full list of tokens used in the RasMol scripting language are given as two tables in Words_RasMol_2_7_3_1.html. (You may download the lists as two tab-separated lists in Words_RasMol_2_7_3_1.txt) The first list is sorted in alpabetical order of the words used. The second list if sorted in alphabetical order of the RasMol token names used.
We have begun extracting information on the use of CIF tokens in RasMol. This list is organized by CIF token and gives a preliminary indication of where the data ends up in the data structures of RasMol. The intial draft is in CIF_Use_RasMol_2_7_3_1.html. Comments and corrections would be appreciated.
The first steps at bringing the dcitionary itself together began in late October 2006. A small partial first draft is available in cif_sbevsl.dic.