From f5e4d439790691ee21cd2e99f36063e7f8333e8f Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Wed, 26 Nov 2025 16:27:15 -0500 Subject: [PATCH 1/3] fix: add real values into two entries --- docs/source/examples/diffraction_objects_example.rst | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/docs/source/examples/diffraction_objects_example.rst b/docs/source/examples/diffraction_objects_example.rst index 8794c71..6cc70a6 100644 --- a/docs/source/examples/diffraction_objects_example.rst +++ b/docs/source/examples/diffraction_objects_example.rst @@ -81,8 +81,9 @@ You could simply load them both as diffraction objects and plot them together on .. code-block:: python - calculated = DiffractionObject(xcalc, ycalc, "d") - measured = DiffractionObject(xmeas, ymeas, "tth", wavelength=0.717) + calculated = DiffractionObject(xcalc=[0.251436, 0.251542, 0.251647], ycalc=[-1.020020, -1.036460, -1.142070], "d") + measured = DiffractionObject(xmeas=[5.343089004093959198e-03, 5.343089004093959198e-03, 2.671544437772708711e-02], + ymeas=[3.533951950073242188e+01, 3.585629272460937500e+01, 3.611056518554687500e+01], "q", wavelength=0.717) plt.plot(calculated.on_q()[0], calculated.on_q()[1]) plt.plot(measured.on_q()[0], measured.on_q()[1]) plt.show() From e9c302e9f18d30c365d2d75a949d46f54ca5de92 Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Wed, 26 Nov 2025 16:28:40 -0500 Subject: [PATCH 2/3] chore: add news item --- news/docs-add-data.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/docs-add-data.rst diff --git a/news/docs-add-data.rst b/news/docs-add-data.rst new file mode 100644 index 0000000..ad18e7a --- /dev/null +++ b/news/docs-add-data.rst @@ -0,0 +1,23 @@ +**Added:** + +* No News Added: Add real values into example + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 804d7c3b1ee6f7de2e1e07b4b2ebc60b3d4b32b1 Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Tue, 9 Dec 2025 16:28:30 -0500 Subject: [PATCH 3/3] fix: add instruction and corresponding files for the example --- .../examples/diffraction_objects_example.rst | 14 +- .../examples/example_data/CeO2_dspacing.xy | 2315 +++++++++++++ .../examples/example_data/CeO2_mean_q.chi | 3001 +++++++++++++++++ 3 files changed, 5325 insertions(+), 5 deletions(-) create mode 100644 docs/source/examples/example_data/CeO2_dspacing.xy create mode 100644 docs/source/examples/example_data/CeO2_mean_q.chi diff --git a/docs/source/examples/diffraction_objects_example.rst b/docs/source/examples/diffraction_objects_example.rst index 6cc70a6..14c44c0 100644 --- a/docs/source/examples/diffraction_objects_example.rst +++ b/docs/source/examples/diffraction_objects_example.rst @@ -75,15 +75,19 @@ i.e., This makes it very easy to compare a diffraction pattern that was measured or calculated on one ``xtype`` with one that was measured or calculated on another. E.g., suppose that you have a calculated powder pattern from a CIF file that was calculated on a d-spacing grid using -some software package, and -you want to know if a diffraction pattern you have measured on a Q-grid is the same material. +some software package, which you could find in the example data folder called `CeO2_dspacing.xy` and +you want to know if a diffraction pattern you have measured on a Q-grid, where the example data is also +in the example data folder called `CeO2_mean_q.chi`, is the same material. You could simply load them both as diffraction objects and plot them together on the same grid. +Here the `xcalc` is the first column in the `CeO2_dspacing.xy` and `ycalc` is the second column in the same +file. Similarly, `xmeas` corresponds to the first column in the `CeO2_mean_q.chi` and `ymeas` is the second column in +the same file. .. code-block:: python - calculated = DiffractionObject(xcalc=[0.251436, 0.251542, 0.251647], ycalc=[-1.020020, -1.036460, -1.142070], "d") - measured = DiffractionObject(xmeas=[5.343089004093959198e-03, 5.343089004093959198e-03, 2.671544437772708711e-02], - ymeas=[3.533951950073242188e+01, 3.585629272460937500e+01, 3.611056518554687500e+01], "q", wavelength=0.717) + calculated = DiffractionObject(xcalc, ycalc, "d") + measured = DiffractionObject(xmeas, + ymeas, "q", wavelength=0.1) plt.plot(calculated.on_q()[0], calculated.on_q()[1]) plt.plot(measured.on_q()[0], measured.on_q()[1]) plt.show() diff --git a/docs/source/examples/example_data/CeO2_dspacing.xy b/docs/source/examples/example_data/CeO2_dspacing.xy new file mode 100644 index 0000000..4785f90 --- /dev/null +++ b/docs/source/examples/example_data/CeO2_dspacing.xy @@ -0,0 +1,2315 @@ +7.218335 0.391564 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