diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 00000000..157d8446 --- /dev/null +++ b/CITATION.cff @@ -0,0 +1,48 @@ +abstract:

RasCAL-2 is a software for the analysis of multi-contrast neutron reflectometry + data. it  is the successor to the original RasCAL software and the graphical + user interface (GUI) for the Reflectivity Algorithm Toolbox. (https://github.com/RascalSoftware/python-RAT.)

+authors: +- affiliation: Science and Technology Facilities Council + family-names: Hughes + given-names: Arwel Vaughan + orcid: 0009-0007-1918-8401 +- affiliation: ISIS Neutron and Muon Source + family-names: Room + given-names: Alex H. + orcid: 0000-0002-5314-2331 +- affiliation: ISIS Neutron and Muon Source + family-names: Sharp + given-names: Paul + orcid: 0000-0003-3072-6155 +- affiliation: UK Research and Innovation + family-names: Farooq + given-names: Rabiya + orcid: 0009-0008-1436-3933 +- affiliation: ISIS Neutron and Muon Source + family-names: Sullivan + given-names: Michael + orcid: 0000-0003-4910-7784 +- affiliation: UK Research and Innovation + family-names: Buts + given-names: Alex +- affiliation: UK Research and Innovation + family-names: Nneji + given-names: Stephen + orcid: 0000-0001-9369-1346 +- affiliation: Science and Technology Facilities Council + family-names: Spencer + given-names: Jeremy + orcid: 0009-0003-0814-5749 +cff-version: 1.2.0 +date-released: '2026-10-06' +doi: 10.5281/zenodo.23183417 +keywords: +- neutron +- reflectivity +license: +- gpl-3.0-or-later +message: If you use this software, please cite it using the metadata from this file. +title: 'RasCAL-2: A software for the analysis of multi-contrast neutron reflectometry + data' +type: software +version: 1.0.0 diff --git a/README.md b/README.md index 6e979ec1..8d452168 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,12 @@ +[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.23183417.svg)](https://doi.org/10.5281/zenodo.23183417) +[![license](https://img.shields.io/github/license/RascalSoftware/RasCAL-2.svg)](https://github.com/RascalSoftware/RasCAL-2/blob/master/LICENSE) +[![release](https://img.shields.io/github/release/RascalSoftware/RasCAL-2.svg)](https://github.com/RascalSoftware/RasCAL-2/releases) +[![Unit Tests](https://github.com/RascalSoftware/RasCAL-2/actions/workflows/unit_tests.yml/badge.svg)](https://github.com/RascalSoftware/RasCAL-2/actions/workflows/unit_tests.yml) + + + # RasCAL-2 -GUI for Reflectivity Algorithm Toolbox (RAT) -This GUI is a PyQt6-based frontend to the Python RAT API available here: https://github.com/RascalSoftware/python-RAT -There is also a MATLAB API available here: https://github.com/RascalSoftware/RAT +RasCAL-2 is a software for the analysis of multi-contrast neutron reflectometry data. it is the successor +to the original RasCAL software and the graphical user interface (GUI) for the Reflectivity Algorithm Toolbox +(https://github.com/RascalSoftware/python-RAT). diff --git a/doc/source/tutorial/custom_model_fitting.rst b/doc/source/tutorial/custom_model_fitting.rst index 1a33a571..1116f136 100644 --- a/doc/source/tutorial/custom_model_fitting.rst +++ b/doc/source/tutorial/custom_model_fitting.rst @@ -38,17 +38,16 @@ have already fitted. 13. Click **Edit Project**: in the **Experimental Parameters** Tab, navigate to the bottom and click **Add new Bulk Out**. - .. figure:: /images/tutorial/adding_bulk_out.png - :alt: Adding Bulk Out in the Experimental Parameters Tab + .. figure:: /images/tutorial/adding_bulk_out.png + :alt: Adding Bulk Out in the Experimental Parameters Tab 14. Name this new solvent **SLD H2O** and set a **Min** value to **-0.6e-6**, a **Value** to **-0.56e-6** and a **Max** to **-0.4e-6**. 15. Click on the **Data** tab and add (+) an additional data set. In the file dialog, navigate to the **RasCal 2 Practical Student/DMPC data named** folder and select the data set "Si_H2O.dat" and select open. - - .. figure:: /images/tutorial/adding_dataset.png - :alt: Adding a Dataset in the Data Tab + .. figure:: /images/tutorial/adding_dataset.png + :alt: Adding a Dataset in the Data Tab 16. Now navigate to the **Contrasts** tab and add a new contrast (+). 17. Name that contrast **Si H2O**. You will now need to select the experimental parameters for this background. The @@ -58,15 +57,15 @@ have already fitted. 18. Go to the **Backgrounds** tab. Add a new Background Parameter called **Background Param 2** then Add a new Background called **Background 2**, select **Background Param 2** as the Source for this. - .. figure:: /images/tutorial/adding_background_parameter.png - :alt: Adding a Background Parameter in the Background Tab + .. figure:: /images/tutorial/adding_background_parameter.png + :alt: Adding a Background Parameter in the Background Tab 19. Go back to the **Contrasts** Tab and select the experimental parameters for the **Si H2O** contrast. - .. hint:: These will be the same as for the **Si D2O** contrast except the Data and the Background. + .. hint:: These will be the same as for the **Si D2O** contrast except the Data and the Background. - .. figure:: /images/tutorial/editing_contrast.png - :alt: Edit a Contrast in the Contrast Tab + .. figure:: /images/tutorial/editing_contrast.png + :alt: Edit a Contrast in the Contrast Tab 20. Set the **Bulk in** to be **SLD Si** and the **Bulk out** to be the SLD of H2O. The model is the custom model as with the **Si D2O** contrast, then **Accept changes** to the project. @@ -75,10 +74,10 @@ have already fitted. structure across the Si/Solution interface. Run a fit to see if how the constraint of a second contrast changes in the fitted parameters: - .. figure:: /images/tutorial/plot_with_two_contrasts.png - :alt: Plot showing two contrasts + .. figure:: /images/tutorial/plot_with_two_contrasts.png + :alt: Plot showing two contrasts - You have now set up a custom model and simultaneously fitted multiple reflectivity data sets under differing solution - isotopic contrasts to accurately resolve an interfacial structure. + You have now set up a custom model and simultaneously fitted multiple reflectivity data sets under differing solution + isotopic contrasts to accurately resolve an interfacial structure. 22. Save the project to another folder **File > Save To Folder** so it can be used in the next section. diff --git a/rascal2/__init__.py b/rascal2/__init__.py index 91a1cf56..ea2a707a 100644 --- a/rascal2/__init__.py +++ b/rascal2/__init__.py @@ -1 +1 @@ -RASCAL2_VERSION = "0.0.0" +RASCAL2_VERSION = "1.0.0" diff --git a/rascal2/ui/view.py b/rascal2/ui/view.py index 8ebd4605..4948fb6b 100644 --- a/rascal2/ui/view.py +++ b/rascal2/ui/view.py @@ -288,7 +288,7 @@ def show_undo_view(self): def open_docs(self): """Open the documentation.""" - url = QtCore.QUrl("https://rascalsoftware.github.io/RAT-Docs/dev/index.html") + url = QtCore.QUrl("https://rascalsoftware.github.io/RasCAL-2/index.html") QtGui.QDesktopServices.openUrl(url) def create_toolbar(self):