[cctbxbb] [git/cctbx_project] master: Reduce2: place NH3 only at residue with resseq 1. (765881e87b)

[Pavel Afonine]

What if chain starts with a number different than 1 (people tend to 
number chain residues in many different ways, even using negative 
numbers, and they claim they have valid reasons to do so)?

iotbx.pdb.hierarchy has a clear definition of the chain. So I'd suggest 
adding NH3 to the fist residue of the chain, no matter what that residue 
number is.

Pavel

On 11/10/21 14:03, CCTBX commit wrote:
> Repository : https://github.com/cctbx/cctbx_project/
> On branch  : master
> Link       : 
> https://github.com/cctbx/cctbx_project/commit/765881e87b5982c3b68e8dcd8c0e00c61c5b5600
>
> ------------------------------------------------------------------------
>
>
> commit 765881e87b5982c3b68e8dcd8c0e00c61c5b5600
> Author: dcliebschner <dcliebschner at lbl.gov>
> Date:   Wed Nov 10 14:03:06 2021 -0800
>
>     Reduce2: place NH3 only at residue with resseq 1.
>
>
> ------------------------------------------------------------------------
>
>
> 765881e87b5982c3b68e8dcd8c0e00c61c5b5600
> mmtbx/hydrogens/reduce_hydrogen.py    |  19 +-
> mmtbx/hydrogens/tst_add_hydrogen.py   | 196 ++++++++---------
> mmtbx/hydrogens/tst_add_hydrogen_2.py | 383 
> ++++++++++++++++------------------
> 3 files changed, 282 insertions(+), 316 deletions(-)
>
> Diff suppressed because of size. To see it, use:
>
>     git diff-tree --root --patch-with-stat --no-color 
> --ignore-space-at-eol --textconv --ext-diff --cc 
> 765881e87b5982c3b68e8dcd8c0e00c61c5b5600
> ------------------------------------------------------------------------
>
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