[COOT] Bug report - change chain ID crashes when model =2

2021-05-03 Thread vincent Chaptal
Hi, A small bug report and the fix. I've been trying to apply/change chain IDs using coot for a pdb containing a series of models from a MD trajectory. The pdb has been separated into individual models for individual chain renaming. For model 1, it works fine. For model 2, coot crashes.  -> c

[COOT] Coot NaN issue

2021-05-03 Thread Victor Tobiasson
Hi Everyone! Has anyone else encountered a refinement/regularisation issue in coot where refinement produces a phi NaN? It seems to be fairly new and specific to 0.9.5 and will completely freeze the coot process. Unfortunately the only info I can give is that it seems to be stochastic but rather u

Re: [COOT] Bug report - change chain ID crashes when model =2

2021-05-03 Thread Paul Emsley
On 03/05/2021 14:07, vincent Chaptal wrote: > A small bug report and the fix. > > I've been trying to apply/change chain IDs using coot for a pdb containing a > series of models from a MD > trajectory. > The pdb has been separated into individual models for individual chain > renaming. > For mo

Re: [COOT] Coot NaN issue

2021-05-03 Thread Paul Emsley
On Mon, 2021-05-03 at 17:49 +0200, Victor Tobiasson wrote: > Has anyone else encountered a refinement/regularisation issue in coot where > refinement produces a phi NaN? It seems to > be fairly new and specific to 0.9.5 and will completely freeze the coot > process. Unfortunately the only info I

Re: [COOT] key binding question

2021-05-03 Thread Paul Emsley
On Fri, 2021-04-30 at 14:04 +0200, Alastair McEwen wrote: > > We have just updated COOT from 0.9.4.1 EL to 0.9.5 EL on Ubuntu, and I have > noticed a change in the function of the > 'r' and 'x' key bindings. When centred on a residue with and alternative > conformations, when I use 'r' or 'x' it