Align IUCr CIF tags and report export (#184)

Author: AndrewSazonov

docs/dev/adrs/accepted/analysis-cif-fit-state.md

@@ -85,7 +85,13 @@ posterior summaries:
 - `posterior_effective_sample_size_bulk`
 
 `_fit_result` stores the latest saved fit header and scalar
-family-specific fit outputs:
+family-specific fit outputs. In the default project save this category
+is topology-neutral: single-crystal and powder fits both persist under
+`_fit_result.*`. The IUCr submission export may remap these same values
+to topology-specific dictionary categories (`_refine_ls.*`,
+`_pd_proc_ls.*`, `_reflns.*`) as described by
+[`iucr-cif-tag-alignment.md`](iucr-cif-tag-alignment.md), but the
+round-trip project schema remains common.
 
 - `result_kind`
 - `success`
@@ -113,6 +119,43 @@ Deterministic fit-result classes add compact fit output counts:
 - `covariance_available`
 - `correlation_available`
 
+These deterministic fields are always written once a deterministic
+fit-result projection exists.
+
+Reflection-result fields are written only when a fitted experiment has
+persisted reflection rows:
+
+- `R_factor_all`
+- `wR_factor_all`
+- `R_factor_gt`
+- `wR_factor_gt`
+- `threshold_expression`
+- `number_reflns_total`
+- `number_reflns_gt`
+
+Powder-profile fields are written only when the result contains powder
+profile diagnostics:
+
+- `prof_R_factor`
+- `prof_wR_factor`
+- `prof_wR_expected`
+- `profile_function`
+- `background_function`
+
+Restraint and constraint counts are written only when positive:
+
+- `number_restraints`
+- `number_constraints`
+
+The deterministic R-factor, profile, restraint / constraint, and
+reflection-aggregate fields use dictionary-canonical item names where
+those exist, including uppercase `R` / `wR`, while retaining the
+project-side `_fit_result` category prefix in the default save. Live
+deterministic fit results may also carry transient diagnostics such as
+`shift_over_su_max` and `shift_over_su_mean`; those are not written to
+`analysis/analysis.cif` until a topology-specific persistence contract
+needs them.
+
 When the LSQ backend provides a termination reason that differs from the
 common `_fit_result.message`, deterministic fit results also store:
 

docs/dev/adrs/accepted/fit-results-display-naming.md

@@ -51,8 +51,8 @@ Both converge on `s.u.` as the appropriate cross-method label.
 
 [`display-ux.md`](display-ux.md) defines facade method names but not
 column headers or footnotes;
-[`iucr-cif-tag-alignment.md`](../suggestions/iucr-cif-tag-alignment.md)
-defines persisted CIF tag names but not display labels;
+[`iucr-cif-tag-alignment.md`](iucr-cif-tag-alignment.md) defines
+persisted CIF tag names but not display labels;
 [`analysis-cif-fit-state.md`](analysis-cif-fit-state.md) defines Python
 and CIF attribute names but not user-visible labels. Display naming for
 fit-results tables is a real gap.
@@ -281,9 +281,9 @@ None directly amended. This ADR complements:
 
 - [`display-ux.md`](display-ux.md) — defines facade method names; this
   ADR fills in the column-header layer underneath.
-- [`iucr-cif-tag-alignment.md`](../suggestions/iucr-cif-tag-alignment.md)
-  — defines persisted CIF tag names; this ADR is the matching
-  display-time label layer.
+- [`iucr-cif-tag-alignment.md`](iucr-cif-tag-alignment.md) — defines
+  persisted CIF tag names; this ADR is the matching display-time label
+  layer.
 - [`analysis-cif-fit-state.md`](analysis-cif-fit-state.md) — defines
   Python / CIF attribute names (e.g. `Parameter.uncertainty`,
   `posterior_uncertainty`); display headers map to those without

docs/dev/adrs/accepted/help-discoverability.md

@@ -9,14 +9,14 @@ Accepted and implemented.
 EasyDiffraction is used by scientists who often explore the API in
 notebooks. The main object graph already exposes many focused objects:
 projects, project metadata, structures, experiments, categories,
-parameters, analysis helpers, summaries, and display facades. Users need
-a consistent way to discover the next useful operation from any of these
+parameters, analysis helpers, reports, and display facades. Users need a
+consistent way to discover the next useful operation from any of these
 objects without reading source code.
 
 Most model objects inherit `GuardedBase`, `CategoryItem`,
 `CategoryCollection`, `DatablockItem`, or `DatablockCollection`, which
 already provide `help()` output. Plain facade classes such as display
-namespaces and summaries do not inherit those base classes, so they need
+namespaces and reports do not inherit those base classes, so they need
 the same discovery behavior explicitly.
 
 ## Decision
@@ -28,7 +28,7 @@ includes:
 - category items and category collections
 - datablock items and datablock collections
 - project-level objects such as `Project`, `ProjectInfo`, `Analysis`,
-  `Summary`, and `Rendering`
+  `Report`, and `Rendering`
 - display facades such as `project.display`,
   `project.display.parameters`, `project.display.fit`,
   `project.display.posterior`, and `analysis.display`
@@ -52,7 +52,7 @@ project.help()
 project.display.help()
 project.display.parameters.help()
 project.analysis.display.help()
-project.summary.help()
+project.report.help()
 project.experiments.help()
 project.experiments['hrpt'].help()
 project.experiments['hrpt'].background.help()