Dear Oliver,
Antony Oliver wrote:
Dear Paul + friends,
Would it be possible to place in the (top right?) corner of the main screen (or elsewhere)
an indicator telling the user what type of restraints are currently being used for real-
space refinement/fitting? I frequently forget that I have put alpha helix restraints on
when building, and wonder why my amino acids are drifting so dramatically out of my
electron density!
We were talking about this problem just recently (at the CCP4 dev
meeting, I think). Yes an iconic indicator would be nice. What would
be more clever, we think (or at least I think we think) is for Coot to
realise that helical (or strand) restraints are active and examine the
"helicalness" ("strandiness") of the fragment that you are trying to
refine - and if it passes a threshold of sufficient difference from
ideality then you get a warning - something along the lines of an "Are
you sure?" dialog.
I think it would also be useful if something similar could also be displayed to indicate
which map you are using for fitting and refinement - I often have 2fo-fc maps, fo-fc
maps, and ncs-averaged maps loaded - and often have to switch between them when
building - and frequently forget which one I am currently using.
Yes, OK. For 0.7.
And, speaking of NCS.... I would really appreciate a script that could superimpose a
selected molecule onto all the ncs-related molecules and write them all out to a PDB. I
currently do it manually, by SSM Superpose, change chain ID, and writing out to PDB.
Which is fine when you only have two or three molecules in the asymmetric unit, but
when you have more...
The copy-chain function is supposed to do something very like that. If
by "selected molecule" you mean Coot's NCS master chain, then copy-chain
is what you want (Extensions -> NCS -> Copy NCS chain...). If the
"selected molecule" is not part of NCS molecule, you will have to do a
bit of massaging.
Paul.
