unmerged export: the comments name the FLIGHT column they forgot
The header and the two in-function comments describing what the unmerged MTZ carries still said "two columns" and "raw counts are I / LP * QE", written before the flight-path term and its FLIGHT column were added. The code, the test and docs/RUGNUX_INTEGRATION.md all say I / LP * QE * FLIGHT; only these comments did not. Also drops the self-referential note in Reflection.h about a comment having been overtaken, and states the flight factor's symbols and the medium rather than assuming air. No behaviour change. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_011GxZqDiFP3KqriBhNdcR56
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@@ -733,7 +733,7 @@ void WriteUnmergedMtzReflections(const std::vector<IntegrationOutcome> &outcomes
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ds.wavelength = experiment.GetWavelength_A();
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// Every data column belongs to HKL_base and only the batches carry a dataset id, as in a
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// POINTLESS file. Down to FLAG this is POINTLESS's own column set, plus QE; the four after it
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// POINTLESS file. Down to FLAG this is POINTLESS's own column set, plus QE and FLIGHT; the four after it
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// are what rugnux measures beyond it - the offset of the reflection from the centre of its
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// rocking curve, the Lorentz geometry of that curve, and the background that was subtracted.
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//
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@@ -787,10 +787,11 @@ void WriteUnmergedMtzReflections(const std::vector<IntegrationOutcome> &outcomes
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// crystal-frame information careless scales on, and what makes the file unmerged rather than a
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// merge waiting to happen.
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// I and SIGI are the integrated intensity with every deterministic per-reflection correction
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// applied and nothing else, which is what IOBS means in every unmerged format. Two columns
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// record what was applied, so the raw count sum is recoverable exactly as I / LP * QE:
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// LP is Lorentz x polarization and QE the sensor efficiency (a divisor, hence the multiply).
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// Neither is a scale, and a program that reads this file has no way to recompute them. The
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// applied and nothing else, which is what IOBS means in every unmerged format. Three columns
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// record what was applied, so the raw count sum is recoverable exactly as I / LP * QE * FLIGHT:
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// LP is Lorentz x polarization, QE the sensor efficiency and FLIGHT the attenuation of the
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// flight-path medium (both divisors, hence the multiplies).
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// None of the three is a scale, and a program that reads this file has no way to recompute them. The
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// partiality is NOT divided out - that IS a scale, FRACTIONCALC carries it, and every program
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// this file is for wants to handle it its own way.
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gemmi::UnmergedHklMover hkl_mover(mtz.spacegroup);
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