Show confidence intervals in bayes plot dialog

.github/workflows/build_installer.yaml

@@ -92,7 +92,6 @@ jobs:
         run: |
           conda init bash
           conda activate rascal2
-          conda install conda-forge::expat==2.7.3
           if [ ${{ matrix.platform }} == "macos-14" ]; then
             ARCH="arm64"
             export DYLD_LIBRARY_PATH=$DYLD_LIBRARY_PATH:/Users/runner/hostedtoolcache/MATLAB/2023.2.999/arm64/MATLAB.app/bin/maca64

environment.yaml

@@ -6,6 +6,7 @@ dependencies:
   - python=3.10
   - pip
   - llvm-openmp
+  - expat=2.7.3
   - pip:
     - -r requirements.txt
     - -r requirements-dev.txt

packaging/linux/build_installer.sh

@@ -121,12 +121,13 @@ echo ""
 wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O "$TMP_DIR/miniconda.sh"
 bash ./miniconda.sh -b -p ./miniconda
 ./miniconda/bin/conda tos accept --override-channels --channel https://repo.anaconda.com/pkgs/main --channel https://repo.anaconda.com/pkgs/r
-./miniconda/bin/conda create -n rascal_builder -y python=3.10
+./miniconda/bin/conda create -n rascal_builder -y python=3.10 expat=2.7.3
 
 echo ""
 echo "Downloading Dependencies"
 echo ""
 python_exec="./miniconda/envs/rascal_builder/bin/python"
+mv "$TMP_DIR/rascal/wheels" "wheels"
 mkdir "$TMP_DIR/packages"
 $python_exec -m pip download -r "./rascal/requirements.txt" --dest "$TMP_DIR/packages"
 
@@ -135,17 +136,14 @@ if [ -z "$NOMATLAB" ]; then
   $python_exec -m pip install matlabengine==9.14.*
 fi
 
-# workaround for centos 7
-#$python_exec -m pip download --only-binary=":all:" --platform="manylinux_2_17_x86_64"  --dest "$TMP_DIR/packages" pillow==9.2
-
 echo ""
 echo "Compressing Package.tar.gz ..."
 echo ""
 
 STAGE_DIR="$TMP_DIR/stage"
 mkdir "$STAGE_DIR"
 
-mv -t "$STAGE_DIR" "rascal" "miniconda/envs" "packages"
+mv -t "$STAGE_DIR" "rascal" "miniconda/envs" "packages" "wheels"
 chmod 777 "$STAGE_DIR/rascal/packaging/linux/install.sh"
 
 echo ""

rascal2/widgets/plot.py

@@ -94,13 +94,46 @@ def __init__(self, parent):
             self.add_tab(plot_type, plot_widget)
 
         self.sync_and_update_model()
+        self.plot_tabs.addTab(self.create_confidence_table(), "Parameter values")
         layout.addWidget(self.plot_tabs)
         self.setLayout(layout)
         self.setModal(True)
         self.resize(900, 600)
         self.setWindowTitle("Bayes Results")
         self.plot_tabs.currentChanged.connect(self.redraw_panel_plot)
 
+    def create_confidence_table(self):
+        """Create table to display the confidence intervals."""
+        results = self.parent.presenter.model.results
+        if results is None:
+            return
+
+        table = QtWidgets.QTableWidget()
+        table.setColumnCount(4)
+        table.setRowCount(len(results.fitNames))
+        table.setHorizontalHeaderLabels(["Parameter", "Mean", "95% CI", "65% CI"])
+        table.horizontalHeader().setSectionResizeMode(QtWidgets.QHeaderView.ResizeMode.Stretch)
+        table.verticalHeader().hide()
+
+        ci = results.confidenceIntervals
+        for i, name in enumerate(results.fitNames):
+            table.setItem(i, 0, QtWidgets.QTableWidgetItem(name))
+            item1 = QtWidgets.QTableWidgetItem(f"{ci.mean[0][i]:g}")
+            item1.setTextAlignment(QtCore.Qt.AlignmentFlag.AlignHCenter)
+            table.setItem(i, 1, item1)
+
+            item2 = QtWidgets.QTableWidgetItem(f"[{ci.percentile95[0][i]:g}, {ci.percentile95[1][i]:g}]")
+            item2.setTextAlignment(QtCore.Qt.AlignmentFlag.AlignHCenter)
+            table.setItem(i, 2, item2)
+
+            item3 = QtWidgets.QTableWidgetItem(f"[{ci.percentile65[0][i]:g}, {ci.percentile65[1][i]:g}]")
+            item3.setTextAlignment(QtCore.Qt.AlignmentFlag.AlignHCenter)
+            table.setItem(i, 3, item3)
+
+        table.resizeColumnsToContents()
+
+        return table
+
     def add_tab(self, plot_type: str, plot_widget: "AbstractPlotWidget"):
         """Add a widget as a tab to the plot widget.
 
@@ -233,6 +266,7 @@ def __init__(self, parent):
         self.setMinimumSize(500, 300)
 
         scroll_area = QtWidgets.QScrollArea(self)
+        scroll_area.viewport().setAutoFillBackground(False)
         scroll_area.setWidget(self.canvas)
         scroll_area.setWidgetResizable(True)
 
@@ -323,7 +357,10 @@ def make_figure(self) -> matplotlib.figure.Figure:
             The figure to plot onto.
 
         """
-        return matplotlib.figure.Figure(figsize=(9, 6))
+        figure = matplotlib.figure.Figure(figsize=(9, 6))
+        figure.set_tight_layout(True)
+        figure.set_tight_layout({"pad": 0.01, "w_pad": 0.5})
+        return figure
 
     @abstractmethod
     def plot(self, project: ratapi.Project, results: ratapi.outputs.Results | ratapi.outputs.BayesResults):
@@ -397,10 +434,8 @@ def make_toolbar_widget(self):
 
     def make_figure(self) -> matplotlib.figure.Figure:
         self.resize_timer = 0
-        figure = matplotlib.figure.Figure()
+        figure = super().make_figure()
         figure.subplots(1, 2)
-        figure.set_tight_layout(True)
-        figure.set_tight_layout({"pad": 0, "w_pad": 0.5})
 
         return figure
 

requirements.txt

@@ -1,7 +1,10 @@
 PyInstaller==6.9.0
 PyQt6==6.7.1
 PyQt6-Qt6==6.7.3
-ratapi==0.0.0.dev13
+./wheels/ratapi-0.0.0.dev13-cp310-cp310-win_amd64.whl; sys_platform == 'win32'
+./wheels/ratapi-0.0.0.dev13-cp310-cp310-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl; sys_platform == 'linux'
+./wheels/ratapi-0.0.0.dev13-cp310-cp310-macosx_14_0_x86_64.whl; sys_platform == 'darwin' and platform_machine == 'i386'
+./wheels/ratapi-0.0.0.dev13-cp310-cp310-macosx_14_0_arm64.whl; sys_platform == 'darwin' and platform_machine != 'i386'
 pydantic==2.8.2
 PyQt6-QScintilla==2.14.1
 nexusformat==1.0.7