[us-commits] [ehb54/ultrascan3] 5bacee: perceiver: keep the ionizable columns populated wh...

[emre brookes]

  Branch: refs/heads/ehb54-issue-980
  Home:   https://github.com/ehb54/ultrascan3
  Commit: 5bacee9b80ee3cab0f37294dcc06962d3dca17b5
      https://github.com/ehb54/ultrascan3/commit/5bacee9b80ee3cab0f37294dcc06962d3dca17b5
  Author: ehb54 <brookes at uthscsa.edu>
  Date:   2026-08-12 (Wed, 12 Aug 2026)

  Changed paths:
    M us_somo/develop/include/us_hydrodyn_perceive_dialog.h
    M us_somo/develop/src/us_hydrodyn_perceive.cpp
    M us_somo/develop/src/us_hydrodyn_perceive_dialog.cpp

  Log Message:
  -----------
  perceiver: keep the ionizable columns populated when an entry is collapsed

Mattia: "now the ionizable fields are empty, I suppose because the three pKs are not
anymore supported even at this stage. I would left this in at this stage".

He is right that they should not go blank. The file cannot hold three ionizations,
but the dialog is the review surface, not the storage, and blanking the columns
throws away what the perceiver actually found.

The perceiver now records each ionization it had to drop as a machine-readable
comment -- "# ION <atom> <hybrid> <waters> <pKa>" -- which the loader ignores and the
dialog keeps, so this needs no new plumbing. The dialog fills the columns from it and
marks them display-only: shown so the reviewer can see what was perceived, greyed
from editing because they are not part of what gets written, and skipped when the
entry is rebuilt. The emitted record stays 8-field and loadable.

Also colours the water counts in the editable cells themselves, not only the summary
("I meant in the editable fields").

While there: refresh_entry() was writing a hardcoded ionization index of 1 and a
single header pKa pair, the same two bugs just fixed in the emitter. It now numbers
indices from 1 and writes one pair per emitted ionization, so an entry edited in the
dialog round-trips as loadably as one written headless.

Tests unchanged: unit 86/0, hydration 37/0, psv 60/0. libus_somo builds clean.

Co-Authored-By: Claude Opus 5 <noreply at anthropic.com>



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