[us-commits] [ehb54/ultrascan3] 7df70d: extrap_c0: carry psv/i0se onto the extrapolated cu...

[emre brookes]

  Branch: refs/heads/ehb54-issue-920
  Home:   https://github.com/ehb54/ultrascan3
  Commit: 7df70d240eb07142df1b0cbc8eefb73acbe763dd
      https://github.com/ehb54/ultrascan3/commit/7df70d240eb07142df1b0cbc8eefb73acbe763dd
  Author: ehb54 <brookes at uthscsa.edu>
  Date:   2026-07-17 (Fri, 17 Jul 2026)

  Changed paths:
    M us_somo/develop/src/us_hydrodyn_saxs_iqq_extrap_c0.cpp
    M us_somo/develop/src/us_hydrodyn_saxs_iqq_extrap_c0_script.cpp

  Log Message:
  -----------
  extrap_c0: carry psv/i0se onto the extrapolated curve; stop on conflicts

The extrapolate-to-zero-concentration path was the only SAXS subsystem that did
not carry partial specific volume (psv) and standard I(0) (i0se): it wrote the
extrapolated curve's conc_csv entry (and re-wrote each input's) with the 2-arg
update_conc_csv, filling psv/i0se with the global defaults. Returning to Guinier
after the replot therefore showed reset values on both the new curve and the
inputs, and the output .dat header omitted the tokens entirely.

- capture each input's psv/i0se (parsed from PSV:/I0se: headers into conc_csv on
  load) before they are overwritten
- hard-stop with a curve-named message when explicitly-set psv/i0se disagree
  across the series; a missing header (global default) is treated as compatible
- carry the agreed values onto the inputs and the extrapolated curve, and write
  PSV:/I0se: into the scripted output header (same tokens/format as HPLC/MALS/DAD)
  so the file round-trips
- new dump_conc_csv <path> control-file directive to dump the name/conc/psv/i0se
  table for headless validation

Validated headlessly: carry (matching headers) propagates 0.712/0.000123 to the
output curve, inputs, and header; conflict (one differing psv) aborts with no
output; the 5-protein Table-1 additive benchmark (no psv/i0se headers) stays
byte-identical, confirming the change is inert on unannotated data.

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



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