battery: a second in-house rock-salt (NaCl) set, nacl_x10sa_2

The second NaCl sweep at X10SA, same setup as nacl_x10sa_20keV (EIGER2 16M, 20 keV, 155 mm,
360 deg in 0.2 deg frames, 100 K), recorded a minute after it: a tiny cubic F cell in a crystal
of several grains, most spots on powder rings.

- inhouse.json: the row, with the XDS reference read by `battery.py refs --write` from the
  CORRECT.LP beside the data (F 4 3 2, a 5.606, ISa 2.7, R_meas 0.33, CC1/2 0.99, 22 unique,
  Friedel pairs merged, XDS range 0.78 A). Processed like the first sweep: IDXREF on the 150
  strongest spots with the cell and F 4 3 2 given (76/150); INTEGRATE's automatic spot-size
  determination failed even at DELPHI=20, so the spot-size parameters were fixed at the values
  XDS refined for the first sweep; README_XDS beside the data records the steps. Most shells
  hold 2-4 unique reflections and carry no significant CC1/2, so the CC1/2 rule puts the
  reference d_min at 1.86 A rather than at XDS's 0.78 A. ref_override F m -3 m from COD 2108652,
  as for the first sweep; smoke tier like it.
- README: smoke count 23.

Battery (rc186-merge2, --no-refine): pass, F 4 3 2 (indistinguishable alternative of F m -3 m),
to 0.68 A, ISa 12.1, SHELXL R1 0.055 against the COD structure; nacl_x10sa_20keV unchanged (pass).

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HVeDQsU5a8AJUdJPgWevAK

tools/battery/README.md

@@ -259,7 +259,7 @@ B=tools/battery/battery.py
 R=build/rugnux/rugnux
 
 $B run --rugnux $R                                  # full battery: open + inhouse
-$B run --rugnux $R --tier smoke                     # 22 sets covering readers, symmetry, known hard cases
+$B run --rugnux $R --tier smoke                     # 23 sets covering readers, symmetry, known hard cases
 $B run --rugnux $R --tier ci                        # 29 sets every recent release passed (CI, below), plus the wrong-model null
 $B nullmodel --rugnux $R                            # the wrong-model null on its own (CI's second step)
 $B run --rugnux $R --only 5reo,lyso_ref             # named sets

tools/battery/inhouse.json

@@ -46,6 +46,7 @@
  {"id": "yag_x10sa_20keV", "input": "yag_x10sa_20keV/yag_2_004_master.h5", "wavelength": 0.61993, "cod": "2003066", "tags": ["h5", "cubic", "small-molecule"], "ref": {"sgno": 211, "cell": [11.997, 11.997, 11.997, 90.0, 90.0, 90.0], "anomalous": true, "isa": 3.18, "completeness": 99.0, "r_meas": 0.432, "cc_half": 0.947, "multiplicity": 28.44, "dmin_low": 1.99, "r_meas_low": 0.436, "cc_half_high": 0.885, "dmin": 0.68, "dmin_rule": "xds_range", "dmin_xds": 0.68, "dmax": 50.0}, "ref_override": {"sg": "I a -3 d", "sgno": 230}, "ref_override_why": "Y3Al5O12 garnet, I a -3 d; COD 2003066 - A. Nakatsuka, A. Yoshiasa, T. Yamanaka, Acta Cryst. B55 (1999) 266-272, doi:10.1107/S0108768198012567. XDS reports only Sohncke groups (I 4 3 2)", "tiers": {"ci": "small molecule, cubic Ia-3d, 0.66 A"}},
  {"id": "kdp_x10sa_20keV", "input": "kdp_x10sa_20keV/kdp_1_003_master.h5", "wavelength": 0.61993, "cod": "9009999", "tags": ["h5", "tetragonal", "small-molecule"], "ref": {"sgno": 98, "cell": [7.425, 7.425, 6.924, 90.0, 90.0, 90.0], "anomalous": true, "isa": 4.1, "completeness": 99.2, "r_meas": 0.241, "cc_half": 0.969, "multiplicity": 6.14, "dmin_low": 2.06, "r_meas_low": 0.172, "cc_half_high": 0.911, "dmin": 0.74, "dmin_rule": "xds_range", "dmin_xds": 0.74, "dmax": 50.0}, "ref_override": {"sg": "I -4 2 d", "sgno": 122}, "ref_override_why": "KH2PO4 (KDP), tetragonal paraelectric phase, I -4 2 d; COD 9009999 - R. J. Nelmes, G. M. Meyer, J. E. Tibballs, J. Phys. C 15 (1982) 59-75, doi:10.1088/0022-3719/15/1/005. XDS reports only Sohncke groups (I 41 2 2)", "tiers": {"ci": "small molecule, tetragonal I-42d; I41md has the same absences"}},
  {"id": "nacl_x10sa_20keV", "input": "salt_x10sa/SaltPL_002_master.h5", "wavelength": 0.61993, "cod": "2108652", "tags": ["h5", "cubic", "small-molecule"], "ref": {"sgno": 209, "cell": [5.608, 5.608, 5.608, 90.0, 90.0, 90.0], "anomalous": false, "isa": 2.49, "completeness": 100.0, "r_meas": 0.379, "cc_half": 0.97, "multiplicity": 27.5, "dmin_low": 1.93, "r_meas_low": 0.339, "cc_half_high": 0.995, "dmin": 0.78, "dmin_rule": "xds_range", "dmin_xds": 0.78, "dmax": 50.0}, "ref_override": {"sg": "F m -3 m", "sgno": 225}, "ref_override_why": "rock salt (halite, NaCl), F m -3 m; COD 2108652 (a 5.6035, R 0.015) - V. Tsirelson, A. Stash, Acta Cryst. B76 (2020) 769-778, doi:10.1107/S2052520620009178. XDS reports only Sohncke groups (F 4 3 2); XDS indexed only its 150 strongest spots, given that group and the cell (several grains 5-10 deg apart; README_XDS beside the data)", "tiers": {"smoke": "known hard: tiny cubic F cell (rock salt), several grains, 99% of spots on powder rings; rc184 named the lattice tI and merged in I422"}},
+ {"id": "nacl_x10sa_2", "input": "salt_x10sa_2/SaltPL_003_master.h5", "wavelength": 0.61993, "cod": "2108652", "tags": ["h5", "cubic", "small-molecule"], "ref_override": {"sg": "F m -3 m", "sgno": 225}, "ref_override_why": "rock salt (halite, NaCl), F m -3 m; COD 2108652 (a 5.6035, R 0.015) - V. Tsirelson, A. Stash, Acta Cryst. B76 (2020) 769-778, doi:10.1107/S2052520620009178. XDS reports only Sohncke groups (F 4 3 2); XDS indexed only its 150 strongest spots, given that group and the cell (several grains 5-10 deg apart; README_XDS beside the data)", "tiers": {"smoke": "known hard: tiny cubic F cell (rock salt), several grains, 99% of spots on powder rings; the second sweep of nacl_x10sa_20keV's setup, a minute later"}, "ref": {"sgno": 209, "cell": [5.606, 5.606, 5.606, 90.0, 90.0, 90.0], "anomalous": false, "isa": 2.69, "completeness": 100.0, "r_meas": 0.325, "cc_half": 0.989, "multiplicity": 27.09, "dmin_low": 1.93, "r_meas_low": 0.268, "cc_half_high": 0.871, "dmin": 1.858, "dmin_rule": "cc_half_0.30", "dmin_xds": 0.78, "dmax": 50.0}},
  {"id": "lascorbate", "input": "lascorbate/lascorbate_1_a39733_master.h5", "wavelength": 0.49594, "tags": ["h5", "orthorhombic", "small-molecule"], "ref": {"sgno": 19, "cell": [4.439, 8.496, 18.921, 90.0, 90.0, 90.0], "anomalous": false, "isa": 17.97, "completeness": 39.6, "r_meas": 0.039, "cc_half": 0.999, "multiplicity": 8.82, "dmin_low": 1.66, "r_meas_low": 0.037, "cc_half_high": 0.996, "dmin": 0.56, "dmin_rule": "xds_range", "dmin_xds": 0.56, "dmax": 50.0}},
  {"id": "lcystine_x10sa_20keV", "input": "lcystine_x10sa_20keV/lcystine_2_004_master.h5", "wavelength": 0.61993, "cod": "1513328", "tags": ["h5", "hexagonal", "small-molecule"], "ref_override": {"sg": "P 61 2 2", "sgno": 178, "cell": [5.422, 5.422, 56.275, 90.0, 90.0, 120.0]}, "ref_override_why": "hexagonal L-cystine, P 61 2 2; COD 5000005 - B. M. Oughton and P. M. Harrison, Acta Cryst. 12 (1959) 396-404, doi:10.1107/S0365110X59001177. No XDS reference: XDS indexes under 10% of the spots of either sweep, so the row is scored on lattice and symmetry only"},
  {"id": "lcystine_x10sa_25keV", "input": "lcystine_x10sa_25keV/lcystine_2_003_master.h5", "wavelength": 0.49594, "cod": "1513328", "tags": ["h5", "hexagonal", "small-molecule"], "ref_override": {"sg": "P 61 2 2", "sgno": 178, "cell": [5.422, 5.422, 56.275, 90.0, 90.0, 120.0]}, "ref_override_why": "hexagonal L-cystine, P 61 2 2; COD 5000005 - B. M. Oughton and P. M. Harrison, Acta Cryst. 12 (1959) 396-404, doi:10.1107/S0365110X59001177. No XDS reference: XDS indexes under 10% of the spots of either sweep, so the row is scored on lattice and symmetry only"},