On 23/11/2021 20:03, Artem Evdokimov wrote:
Dear Cooters!
I am new to this list, but would love to get a little bit of help
scripting Coot to do something for me, like this:
1. read one PDB and one MTZ file
2. center on a particular location (ideally defined as e.g. a residue)
3. orient in a particular way (defined as a matrix or however convenient)
4. contour a map (difference or other) at a particular level
5. output a snapshot
(all of this without invoking graphical output as such because I need
this to happen a few hundred times, for a few hundred PDB-MTZ pairs.
Is it doable?
I think so.
Could someone recommend at least a barebones script for this?
Do this interactively for one case and then save the state. Then look at
0-coot.state.py or 0-coot.state.scm. That should give you some clues.
As for the graphical output screenshot, I have not worked out how to do
that without invoking X11, so the alternative is to use raster3d. There
are some parameters to tweak the raster3d representation if you don't
like the default.
Paul.
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