Calculate and plot a pattern without measured data

docs/dev/adrs/suggestions/calculation-without-measured-data.md → docs/dev/adrs/accepted/calculation-without-measured-data.md

@@ -2,7 +2,7 @@
 
 ## Status
 
-Proposed.
+Accepted.
 
 ## Date
 
@@ -40,11 +40,11 @@ how a saved project with no measured block should restore from the CLI.
 
 Two existing decisions frame the solution:
 
-- [Unified Pattern View](../accepted/pattern-display-unification.md)
-  already establishes that `pattern()` renders whatever the project
-  state supports. "Only calculated data is available" should simply be
-  one more supported state; today the display gates instead require
-  measured data before background or Bragg can appear.
+- [Unified Pattern View](pattern-display-unification.md) already
+  establishes that `pattern()` renders whatever the project state
+  supports. "Only calculated data is available" should simply be one
+  more supported state; today the display gates instead require measured
+  data before background or Bragg can appear.
 - The IUCr powder and core dictionaries already model an evenly-spaced
   scan **by range**: `_pd_meas.2theta_range_{min,max,inc}` and
   `_pd_proc.2theta_range_{min,max,inc}` are defined to be used "in place
@@ -65,10 +65,10 @@ scan exists.
    (`CwlDataRange`, `TofDataRange`, `ScDataRange`) and exposed uniformly
    as `experiment.data_range`. It is fixed by the experiment type, so it
    has **no** `type` selector — the same treatment
-   [Switchable Category API](../accepted/switchable-category-api.md)
-   prescribes for fixed, single-type categories, and the same pattern
-   `instrument` already uses for its per-beam-mode classes
-   ([Immutable Experiment Type](../accepted/immutable-experiment-type.md)).
+   [Switchable Category API](switchable-category-api.md) prescribes for
+   fixed, single-type categories, and the same pattern `instrument`
+   already uses for its per-beam-mode classes
+   ([Immutable Experiment Type](immutable-experiment-type.md)).
 
 2. **Stored truth is the natural input axis (writable).** The values a
    user sets and that serialise to CIF are the experiment's own axis:
@@ -96,8 +96,8 @@ scan exists.
    crystal has bounds but no step.
 
 5. **Writable, guarded by measurement.** Following
-   [Guarded Public Properties](../accepted/guarded-public-properties.md),
-   the `data_range` axis attributes are writable public properties. The
+   [Guarded Public Properties](guarded-public-properties.md), the
+   `data_range` axis attributes are writable public properties. The
    setter raises when a measured scan is present, because then the range
    is an _observed_ property of the data rather than an input; the
    getter returns the measured-derived range in that case (subsuming
@@ -118,21 +118,24 @@ scan exists.
    serialisable category rather than a method call.
 
 8. **Display extends the unified view.** Building on
-   [Unified Pattern View](../accepted/pattern-display-unification.md),
-   `background` and `bragg` become available with calculated-only data —
-   the measured-data requirement in their availability gates is dropped.
-   "No measurement" is represented as _absent_ intensities (not a
+   [Unified Pattern View](pattern-display-unification.md), `background`
+   and `bragg` become available with calculated-only data — the
+   measured-data requirement in their availability gates is dropped. "No
+   measurement" is represented as _absent_ intensities (not a
    zero-filled array), so no phantom measured curve or residual is
-   drawn. A calc-only powder view is the calculated curve plus
-   background on the main panel and a Bragg row; a calc-only
-   single-crystal view shows per-reflection calculated intensities.
+   drawn. A calc-only powder view is a two-panel plot: the calculated
+   curve plus background on the main panel and a Bragg-peaks row. The
+   composite renderer treats the measured series as optional, so the
+   same figure machinery serves both the measured and calculated-only
+   cases (the residual row, which needs a measured scan, is simply
+   absent). A calc-only single-crystal view shows per-reflection
+   calculated intensities.
 
 9. **CIF mapping.** CWL bounds reuse the standard
    `_pd_meas.2theta_range_{min,max,inc}`. TOF, single-crystal, and the
    sinθ/λ–d bounds have no standard range tag, so custom tags are chosen
-   in line with
-   [IUCr CIF Tag Alignment](../accepted/iucr-cif-tag-alignment.md) and
-   [Python and CIF Category Correspondence](../accepted/python-cif-category-correspondence.md).
+   in line with [IUCr CIF Tag Alignment](iucr-cif-tag-alignment.md) and
+   [Python and CIF Category Correspondence](python-cif-category-correspondence.md).
 
 ## Consequences
 
@@ -164,7 +167,7 @@ scan exists.
   `refln` reciprocal coordinates.
 - **An input/output split** — a writable "requested range" input plus a
   read-only derived output — mirroring
-  [Minimizer Input/Output Split](../accepted/minimizer-input-output-split.md).
+  [Minimizer Input/Output Split](minimizer-input-output-split.md).
   Rejected as heavier than needed here; a single guarded writable
   property covers both roles.
 - **A `simulate(x_min, x_max, x_step)` method.** Rejected: the range is

docs/dev/adrs/accepted/type-neutral-adp-parameters.md

@@ -40,3 +40,32 @@ sibling collection and synchronize it from `atom_sites`.
 Parameter object identity remains stable across ADP type switches.
 Serialization and calculator code can branch on `adp_type` without
 replacing public parameter objects.
+
+## Extension (2026-06-10): β-tensor support
+
+The dimensionless **β tensor** — the third standard anisotropic ADP
+convention (FullProf, SHELX-era data, cryspy's internal representation)
+— is added as a first-class `adp_type` value, `beta`, reusing the same
+type-neutral `adp_11`…`adp_23` objects. This keeps the core decision
+intact: parameter object identity is still stable across a switch to or
+from `beta`. Implications specific to β:
+
+- **No isotropic form.** `beta` always implies anisotropic; there is no
+  `adp_iso` β counterpart.
+- **Cell-dependent conversion.** Unlike the scalar `B = 8π²U`, the β↔U
+  transform depends on the reciprocal cell: `β_ij = 2π²·U_ij·a*_i·a*_j`.
+  Type switches to/from `beta` therefore require the parent structure's
+  `cell`; with no reachable cell the switch raises rather than producing
+  wrong values.
+- **Dimensionless units.** β components carry no `Ų` unit. The stored
+  Parameter keeps a single declared unit; the display layer suppresses
+  the unit when `adp_type == 'beta'` rather than mutating parameter
+  metadata.
+- **Negative off-diagonals.** Off-diagonal components (any convention, β
+  included) may be negative; the aniso off-diagonal validator allows
+  negatives.
+- **CIF.** `_atom_site_aniso.beta_11`…`beta_23` join the existing
+  `B_ij`/`U_ij` tag lists; the writer's ADP-family grouping gains a
+  `beta` family.
+
+Plan: [`adp-beta-tensor.md`](../../plans/adp-beta-tensor.md).

docs/dev/adrs/index.md

@@ -36,7 +36,7 @@ folders.
 | Documentation        | Suggestion | Documentation CI and Build Verification             | Proposes strict MkDocs builds, API-derived docs, snippet smoke tests, link checks, and prose/spelling checks.              | [`documentation-ci-build.md`](suggestions/documentation-ci-build.md)                        |
 | Experiment model     | Accepted   | Immutable Experiment Type                           | Makes experiment type axes creation-time state rather than mutable runtime state.                                          | [`immutable-experiment-type.md`](accepted/immutable-experiment-type.md)                     |
 | Experiment model     | Accepted   | Automatic Line-Segment Background Estimation        | Detects line-segment background control points from the measured pattern, peak-insensitive and editable.                   | [`background-auto-estimate.md`](accepted/background-auto-estimate.md)                       |
-| Experiment model     | Suggestion | Calculation Without Measured Data                   | Adds a writable `data_range` category so a structure-only experiment is calculable and plottable without loaded data.      | [`calculation-without-measured-data.md`](suggestions/calculation-without-measured-data.md)  |
+| Experiment model     | Accepted   | Calculation Without Measured Data                   | Adds a writable `data_range` category so a structure-only experiment is calculable and plottable without loaded data.      | [`calculation-without-measured-data.md`](accepted/calculation-without-measured-data.md)     |
 | Factories            | Accepted   | Factory Contracts and Metadata                      | Standardizes factory construction, metadata, compatibility, and registration behavior.                                     | [`factory-contracts.md`](accepted/factory-contracts.md)                                     |
 | Naming               | Accepted   | Factory Tag Naming                                  | Defines canonical factory tag style and standard abbreviations.                                                            | [`factory-tag-naming.md`](accepted/factory-tag-naming.md)                                   |
 | Persistence          | Accepted   | Free-Flag CIF Encoding                              | Encodes fit free/fixed state through CIF uncertainty syntax instead of a separate free list.                               | [`free-flag-cif-encoding.md`](accepted/free-flag-cif-encoding.md)                           |

docs/dev/package-structure/full.md

@@ -314,6 +314,18 @@
 │   │   │   │       ├── 🏷️ class TotalDataPoint
 │   │   │   │       ├── 🏷️ class TotalDataBase
 │   │   │   │       └── 🏷️ class TotalData
+│   │   │   ├── 📁 data_range
+│   │   │   │   ├── 📄 __init__.py
+│   │   │   │   ├── 📄 base.py
+│   │   │   │   │   └── 🏷️ class DataRangeBase
+│   │   │   │   ├── 📄 cwl.py
+│   │   │   │   │   └── 🏷️ class CwlPdDataRange
+│   │   │   │   ├── 📄 factory.py
+│   │   │   │   │   └── 🏷️ class DataRangeFactory
+│   │   │   │   ├── 📄 sc.py
+│   │   │   │   │   └── 🏷️ class ScDataRange
+│   │   │   │   └── 📄 tof.py
+│   │   │   │       └── 🏷️ class TofPdDataRange
 │   │   │   ├── 📁 diffrn
 │   │   │   │   ├── 📄 __init__.py
 │   │   │   │   ├── 📄 default.py

docs/dev/package-structure/short.md

@@ -145,6 +145,13 @@
 │   │   │   │   ├── 📄 bragg_pd.py
 │   │   │   │   ├── 📄 factory.py
 │   │   │   │   └── 📄 total_pd.py
+│   │   │   ├── 📁 data_range
+│   │   │   │   ├── 📄 __init__.py
+│   │   │   │   ├── 📄 base.py
+│   │   │   │   ├── 📄 cwl.py
+│   │   │   │   ├── 📄 factory.py
+│   │   │   │   ├── 📄 sc.py
+│   │   │   │   └── 📄 tof.py
 │   │   │   ├── 📁 diffrn
 │   │   │   │   ├── 📄 __init__.py
 │   │   │   │   ├── 📄 default.py