Chimera2 surface category thoughts

** discussion moved to Chimera2 wiki **

Default surface categories

Maybe we could use the same default surfcats as in Chimera1, with the modification: splitting main by chain ID. Not sure what the resulting sub-main category names should be, possibly just a concatenation of “main” and the chain ID.

Another idea for the names of the main* categories is the type of molecule concatenated with chain ID, something like protA, protB, nucC but still all being shown when surface is used without a specification or selection.

Chimera1 default surface categories are mutually exclusive (see membership rules):

The most conservative approach is for surfacing to work as it does now, keeping the categories mutually exclusive. Then using the surface command with an atomspec or the menu with a selection will automatically only show the surface for those atoms based on the category or categories to which they belong. A minor modification I suggest is that when nothing is specified or selected, instead of surface for “main” one would get the surfaces for all categories “main*”. Examples:

surface
... if there were protein chains A-D, this would show four surfaces, each enclosing one protein chain (but not any solvent, ions, or ligands even if they have the same chain IDs as the proteins)
surface /a & protein
... (or surface mainA) to show only the surface enclosing protein chain A, not surfaces for residues in other categories with that same chain ID (see Chimera2 atomspec writeup)
surface /a:10
... to show only the surface patch for residue 10 in chain A

In the second example above, one might try surface /a but that would also surface ligand etc. with chain ID A, although they would not be in the same category (surface enclosure) as the protein part. This is regardless of whether main is split; it happens in Chimera1 now. It seems like the purpose of the solvent and ions categories is to exclude them from any surfaces rather than to surface them, because they are usually monatomic residues. If that remains true, only chain A ligands will be picked up by the simpler command, sometimes even intentionally, so it's not a big problem.

Custom surface categories or logical equivalent

Even thornier is how to get surfaces enclosing sets of atoms other than the default categories. I don't have a strong opinion on what would be best, but two alternatives come to mind:


meng [AT] cgl.ucsf.edu / 21 April 2015