Merge pull request #106 from scipp/back-to-tof

Convert reduced data back to tof

Author: jl-wynen

docs/user-guide/dream/dream-data-reduction.ipynb

@@ -20,8 +20,6 @@
    "outputs": [],
    "source": [
     "import scipp as sc\n",
-    "import scippneutron as scn\n",
-    "import scippneutron.io\n",
     "\n",
     "from ess import dream, powder\n",
     "import ess.dream.data  # noqa: F401\n",
@@ -90,7 +88,7 @@
    "source": [
     "## Use the workflow\n",
     "\n",
-    "We can visualize the graph for computing the final normalized result for intensity as a function of d-spacing:"
+    "We can visualize the graph for computing the final normalized result for intensity as a function of time-of-flight:"
    ]
   },
   {
@@ -100,15 +98,16 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "workflow.visualize(IofDspacing, graph_attr={\"rankdir\": \"LR\"})"
+    "workflow.visualize([IofTof, ReducedTofCIF], graph_attr={\"rankdir\": \"LR\"})"
    ]
   },
   {
    "cell_type": "markdown",
    "id": "8",
    "metadata": {},
    "source": [
-    "We then call `compute()` to compute the result:"
+    "We then call `compute()` to compute the result:\n",
+    "(The `cif` object will later be used to write the result to disk.)"
    ]
   },
   {
@@ -118,8 +117,9 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "result = workflow.compute(IofDspacing)\n",
-    "result"
+    "results = workflow.compute([IofTof, ReducedTofCIF])\n",
+    "result = results[IofTof]\n",
+    "cif_data = results[ReducedTofCIF]"
    ]
   },
   {
@@ -129,8 +129,8 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "dspacing_histogram = result.hist()\n",
-    "dspacing_histogram.plot()"
+    "histogram = result.hist()\n",
+    "histogram.plot()"
    ]
   },
   {
@@ -148,11 +148,11 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "to_save = dspacing_histogram.assign_coords(\n",
-    "    dspacing=sc.midpoints(\n",
-    "        dspacing_histogram.coords[\"dspacing\"]\n",
-    "    ))\n",
-    "scn.io.save_xye(\"dspacing.xye\", to_save)"
+    "cif_data.comment = \"\"\"This file was generated with the DREAM data reduction user guide\n",
+    "in the documentation of ESSdiffraction.\n",
+    "See https://scipp.github.io/essdiffraction/\n",
+    "\"\"\"\n",
+    "cif_data.save('reduced.cif')"
    ]
   },
   {
@@ -333,7 +333,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "workflow.visualize(IofDspacing, graph_attr={\"rankdir\": \"LR\"})"
+    "workflow.visualize(IofTof, graph_attr={\"rankdir\": \"LR\"})"
    ]
   },
   {
@@ -343,8 +343,8 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "results = workflow.compute((IofDspacing, WavelengthMonitor[SampleRun, CaveMonitor]))\n",
-    "normalized_by_monitor = results[IofDspacing]\n",
+    "results = workflow.compute((IofTof, WavelengthMonitor[SampleRun, CaveMonitor]))\n",
+    "normalized_by_monitor = results[IofTof]\n",
     "monitor = results[WavelengthMonitor[SampleRun, CaveMonitor]]\n",
     "monitor"
    ]
@@ -375,7 +375,7 @@
    "outputs": [],
    "source": [
     "sc.plot({\n",
-    "    'By proton charge': dspacing_histogram,\n",
+    "    'By proton charge': histogram,\n",
     "    'By monitor': normalized_by_monitor.hist()\n",
     "})"
    ]

pyproject.toml

@@ -38,7 +38,7 @@ dependencies = [
   "pythreejs",
   "sciline>=24.06.0",
   "scipp>=24.09.1",
-  "scippneutron>=24.9.0",
+  "scippneutron>=24.11.0",
   "scippnexus>=23.12.0",
 ]
 

requirements/base.txt

@@ -9,29 +9,29 @@ asttokens==2.4.1
     # via stack-data
 click==8.1.7
     # via dask
-cloudpickle==3.0.0
+cloudpickle==3.1.0
     # via dask
 comm==0.2.2
     # via ipywidgets
-contourpy==1.3.0
+contourpy==1.3.1
     # via matplotlib
 cyclebane==24.10.0
     # via sciline
 cycler==0.12.1
     # via matplotlib
-dask==2024.9.1
+dask==2024.11.2
     # via -r base.in
 decorator==5.1.1
     # via ipython
-essreduce==24.10.2
+essreduce==24.11.1
     # via -r base.in
 exceptiongroup==1.2.2
     # via ipython
 executing==2.1.0
     # via stack-data
 fonttools==4.54.1
     # via matplotlib
-fsspec==2024.9.0
+fsspec==2024.10.0
     # via dask
 graphviz==0.20.3
     # via -r base.in
@@ -43,13 +43,13 @@ importlib-metadata==8.5.0
     # via dask
 ipydatawidgets==4.3.5
     # via pythreejs
-ipython==8.28.0
+ipython==8.29.0
     # via ipywidgets
 ipywidgets==8.1.5
     # via
     #   ipydatawidgets
     #   pythreejs
-jedi==0.19.1
+jedi==0.19.2
     # via ipython
 jupyterlab-widgets==3.0.13
     # via ipywidgets
@@ -65,9 +65,9 @@ matplotlib-inline==0.1.7
     # via ipython
 mpltoolbox==24.5.1
     # via scippneutron
-networkx==3.4
+networkx==3.4.2
     # via cyclebane
-numpy==2.1.2
+numpy==2.1.3
     # via
     #   -r base.in
     #   contourpy
@@ -79,7 +79,7 @@ numpy==2.1.2
     #   scipp
     #   scippneutron
     #   scipy
-packaging==24.1
+packaging==24.2
     # via
     #   dask
     #   matplotlib
@@ -89,9 +89,9 @@ partd==1.4.2
     # via dask
 pexpect==4.9.0
     # via ipython
-pillow==10.4.0
+pillow==11.0.0
     # via matplotlib
-plopp==24.9.3
+plopp==24.10.0
     # via
     #   -r base.in
     #   scippneutron
@@ -103,7 +103,7 @@ pure-eval==0.2.3
     # via stack-data
 pygments==2.18.0
     # via ipython
-pyparsing==3.1.4
+pyparsing==3.2.0
     # via matplotlib
 python-dateutil==2.9.0.post0
     # via
@@ -113,7 +113,7 @@ pythreejs==2.4.2
     # via -r base.in
 pyyaml==6.0.2
     # via dask
-sciline==24.6.3
+sciline==24.10.0
     # via
     #   -r base.in
     #   essreduce
@@ -123,9 +123,9 @@ scipp==24.11.1
     #   essreduce
     #   scippneutron
     #   scippnexus
-scippneutron==24.9.0
+scippneutron==24.11.0
     # via -r base.in
-scippnexus==24.10.0
+scippnexus==24.11.0
     # via
     #   -r base.in
     #   essreduce
@@ -160,5 +160,5 @@ wcwidth==0.2.13
     # via prompt-toolkit
 widgetsnbextension==4.0.13
     # via ipywidgets
-zipp==3.20.2
+zipp==3.21.0
     # via importlib-metadata

requirements/basetest.txt

@@ -15,9 +15,9 @@ idna==3.10
     # via requests
 iniconfig==2.0.0
     # via pytest
-numpy==2.1.2
+numpy==2.1.3
     # via pandas
-packaging==24.1
+packaging==24.2
     # via
     #   pooch
     #   pytest
@@ -39,7 +39,7 @@ requests==2.32.3
     # via pooch
 six==1.16.0
     # via python-dateutil
-tomli==2.0.2
+tomli==2.1.0
     # via pytest
 tzdata==2024.2
     # via pandas

requirements/ci.txt

@@ -27,7 +27,7 @@ gitpython==3.1.43
     # via -r ci.in
 idna==3.10
     # via requests
-packaging==24.1
+packaging==24.2
     # via
     #   -r ci.in
     #   pyproject-api
@@ -44,15 +44,15 @@ requests==2.32.3
     # via -r ci.in
 smmap==5.0.1
     # via gitdb
-tomli==2.0.2
+tomli==2.1.0
     # via
     #   pyproject-api
     #   tox
-tox==4.21.2
+tox==4.23.2
     # via -r ci.in
 typing-extensions==4.12.2
     # via tox
 urllib3==2.2.3
     # via requests
-virtualenv==20.26.6
+virtualenv==20.27.1
     # via tox

requirements/dev.txt

@@ -14,7 +14,7 @@
 -r wheels.txt
 annotated-types==0.7.0
     # via pydantic
-anyio==4.6.0
+anyio==4.6.2.post1
     # via
     #   httpx
     #   jupyter-server
@@ -28,7 +28,7 @@ async-lru==2.0.4
     # via jupyterlab
 cffi==1.17.1
     # via argon2-cffi-bindings
-copier==9.3.1
+copier==9.4.1
     # via -r dev.in
 dunamai==1.22.0
     # via copier
@@ -46,7 +46,7 @@ isoduration==20.11.0
     # via jsonschema
 jinja2-ansible-filters==1.3.2
     # via copier
-json5==0.9.25
+json5==0.9.28
     # via jupyterlab-server
 jsonpointer==3.0.0
     # via jsonschema
@@ -67,7 +67,7 @@ jupyter-server==2.14.2
     #   notebook-shim
 jupyter-server-terminals==0.5.3
     # via jupyter-server
-jupyterlab==4.2.5
+jupyterlab==4.3.0
     # via -r dev.in
 jupyterlab-server==2.27.3
     # via jupyterlab
@@ -119,11 +119,11 @@ types-python-dateutil==2.9.0.20241003
     # via arrow
 uri-template==1.3.0
     # via jsonschema
-webcolors==24.8.0
+webcolors==24.11.1
     # via jsonschema
 websocket-client==1.8.0
     # via jupyter-server
-wheel==0.44.0
+wheel==0.45.0
     # via pip-tools
 
 # The following packages are considered to be unsafe in a requirements file: