[us-commits] [ehb54/ultrascan3] cb2e4b: somo/grpy: name shell models for the settings that...

[emre brookes]

  Branch: refs/heads/ehb54-issue-984
  Home:   https://github.com/ehb54/ultrascan3
  Commit: cb2e4b397ff038bff7ddc99751f1312364cf672d
      https://github.com/ehb54/ultrascan3/commit/cb2e4b397ff038bff7ddc99751f1312364cf672d
  Author: ehb54 <brookes at uthscsa.edu>
  Date:   2026-08-07 (Fri, 07 Aug 2026)

  Changed paths:
    M us_somo/develop/src/us_hydrodyn_grpy.cpp
    M us_somo/somo/doc/manual/somo/somo_hydro.html

  Log Message:
  -----------
  somo/grpy: name shell models for the settings that produced them

The shell bead models were named only for the model, so runs differing in
target accuracy, in whether intrinsic viscosity had to converge, or in
precision produced identically-named files that overwrote each other. Each of
those settings changes which beads are retained, so those are exactly the
files one would want to compare -- and could not.

Encoded in SOMO's existing style (short mnemonic + value, '.' -> '_', present
only when the option is set, as with PR1_4, TH10, pH7, A20, hy, G4):

  ..._R1PR1-SR0_5eta-shell-rung-3      0.5% target, viscosity required
  ..._R1PR1-SR1noeta-shell-rung-3      1% target, viscosity not required
  ..._R1PR1-sp-SR0_5eta-shell-rung-3   as the first, in single precision

Only non-defaults appear, so `sp` is absent from a double-precision run just
as `hy` is absent when hydration is off.

NOT applied to the .grpy_res or .grpy.csv result files, which have the same
collision -- a shell-reduced result and an unreduced one share a name. That is
a wider change (four sites in grpy_finished, a member to carry the suffix,
and names that batch runs may depend on) and is left as a decision rather than
taken unasked.

Built with the full two-stage sequence and the object verified newer than the
source, per the previous commit.

Fixes ehb54/ultrascan-tickets#984

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



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