Add single-crystal scatter comparison plotting

Author: AndrewSazonov

src/easydiffraction/display/plotters/ascii.py

@@ -8,6 +8,7 @@
 """
 
 import asciichartpy
+import numpy as np
 
 from easydiffraction.display.plotters.base import DEFAULT_HEIGHT
 from easydiffraction.display.plotters.base import SERIES_CONFIG
@@ -43,7 +44,7 @@ def _get_legend_item(self, label):
         item = f'{color_start}{line}{color_end} {name}'
         return item
 
-    def plot(
+    def plot_pattern(
         self,
         x,
         y_series,
@@ -52,7 +53,10 @@ def plot(
         title,
         height=None,
     ):
-        """Render a compact ASCII chart in the terminal.
+        """Render a compact ASCII line chart in the terminal.
+
+        Suitable for powder diffraction data where intensity is plotted
+        against an x-axis variable (2θ, TOF, d-spacing).
 
         Args:
             x: 1D array-like of x values (only used for range
@@ -84,3 +88,74 @@ def plot(
         padded = '\n'.join(' ' + line for line in chart.splitlines())
 
         print(padded)
+
+    def plot_scatter_comparison(
+        self,
+        x_calc,
+        y_meas,
+        y_meas_su,
+        axes_labels,
+        title,
+        height=None,
+    ):
+        """Render a scatter comparison plot in the terminal.
+
+        Creates an ASCII scatter plot showing measured vs calculated
+        values with a diagonal reference line.
+
+        Args:
+            x_calc: 1D array-like of calculated values (x-axis).
+            y_meas: 1D array-like of measured values (y-axis).
+            y_meas_su: 1D array-like of measurement uncertainties
+                (ignored in ASCII mode).
+            axes_labels: Pair of strings for the x and y titles.
+            title: Figure title.
+            height: Number of text rows for the chart (default: 15).
+        """
+        # Intentionally unused; ASCII scatter doesn't show error bars
+        del y_meas_su
+
+        if height is None:
+            height = DEFAULT_HEIGHT
+        width = 60  # TODO: Make width configurable
+
+        # Determine axis limits
+        vmin = float(min(np.min(y_meas), np.min(x_calc)))
+        vmax = float(max(np.max(y_meas), np.max(x_calc)))
+        pad = 0.05 * (vmax - vmin) if vmax > vmin else 1.0
+        vmin -= pad
+        vmax += pad
+
+        # Create empty grid
+        grid = [[' ' for _ in range(width)] for _ in range(height)]
+
+        # Draw diagonal line (calc == meas)
+        for i in range(min(width, height)):
+            row = height - 1 - int(i * height / width)
+            col = i
+            if 0 <= row < height and 0 <= col < width:
+                grid[row][col] = '·'
+
+        # Plot data points
+        for xv, yv in zip(x_calc, y_meas, strict=False):
+            col = int((xv - vmin) / (vmax - vmin) * (width - 1))
+            row = height - 1 - int((yv - vmin) / (vmax - vmin) * (height - 1))
+            if 0 <= row < height and 0 <= col < width:
+                grid[row][col] = '●'
+
+        # Build chart string with axes
+        chart_lines = []
+        for row in grid:
+            label = '│'
+            chart_lines.append(label + ''.join(row))
+
+        # X-axis
+        x_axis = '└' + '─' * width
+
+        # Print output
+        console.paragraph(f'{title}')
+        console.print(f'{axes_labels[1]}')
+        for line in chart_lines:
+            print(f'  {line}')
+        print(f'  {x_axis}')
+        console.print(f'{" " * (width - 3)}{axes_labels[0]}')

src/easydiffraction/display/plotters/base.py

@@ -10,7 +10,7 @@
 from easydiffraction.experiments.experiment.enums import BeamModeEnum
 from easydiffraction.experiments.experiment.enums import ScatteringTypeEnum
 
-DEFAULT_HEIGHT = 9
+DEFAULT_HEIGHT = 25
 DEFAULT_MIN = -np.inf
 DEFAULT_MAX = np.inf
 
@@ -58,10 +58,16 @@ class PlotterBase(ABC):
 
     Implementations accept x values, multiple y-series, optional labels
     and render a plot to the chosen medium.
+
+    Two main plot types are supported:
+    - ``plot_pattern``: Line plots for powder diffraction patterns
+      (intensity vs. 2θ/TOF/d-spacing).
+    - ``plot_scatter_comparison``: Scatter plots comparing measured vs.
+      calculated values (e.g., F²meas vs F²calc for single crystal).
     """
 
     @abstractmethod
-    def plot(
+    def plot_pattern(
         self,
         x,
         y_series,
@@ -70,7 +76,10 @@ def plot(
         title,
         height,
     ):
-        """Render a plot.
+        """Render a pattern line plot.
+
+        Suitable for powder diffraction data where intensity is plotted
+        against an x-axis variable (2θ, TOF, d-spacing).
 
         Args:
             x: 1D array of x-axis values.
@@ -81,3 +90,52 @@ def plot(
             height: Backend-specific height (text rows or pixels).
         """
         pass
+
+    @abstractmethod
+    def plot_scatter_comparison(
+        self,
+        x_calc,
+        y_meas,
+        y_meas_su,
+        axes_labels,
+        title,
+        height,
+    ):
+        """Render a scatter comparison plot.
+
+        Suitable for single crystal data where measured values are
+        plotted against calculated values with error bars.
+
+        Args:
+            x_calc: 1D array of calculated values (x-axis).
+            y_meas: 1D array of measured values (y-axis).
+            y_meas_su: 1D array of measurement uncertainties.
+            axes_labels: Pair of strings for the x and y titles.
+            title: Figure title.
+            height: Backend-specific height (text rows or pixels).
+        """
+        pass
+
+    def plot(
+        self,
+        x,
+        y_series,
+        labels,
+        axes_labels,
+        title,
+        height,
+    ):
+        """Render a pattern plot (backward-compatible alias).
+
+        .. deprecated::
+            Use :meth:`plot_pattern` instead.
+
+        Args:
+            x: 1D array of x-axis values.
+            y_series: Sequence of y arrays to plot.
+            labels: Identifiers corresponding to y_series.
+            axes_labels: Pair of strings for the x and y titles.
+            title: Figure title.
+            height: Backend-specific height (text rows or pixels).
+        """
+        return self.plot_pattern(x, y_series, labels, axes_labels, title, height)

src/easydiffraction/display/plotters/plotly.py

@@ -63,7 +63,7 @@ def _get_trace(self, x, y, label):
 
         return trace
 
-    def plot(
+    def plot_pattern(
         self,
         x,
         y_series,
@@ -72,7 +72,10 @@ def plot(
         title,
         height=None,
     ):
-        """Render an interactive Plotly figure.
+        """Render an interactive Plotly line plot for pattern data.
+
+        Suitable for powder diffraction data where intensity is plotted
+        against an x-axis variable (2θ, TOF, d-spacing).
 
         Args:
             x: 1D array-like of x-axis values.
@@ -155,33 +158,35 @@ def plot(
             )
             display(HTML(html_fig))
 
-    # TODO: Temporary method for SG plotting
-    #  refactor and move to a more appropriate location
-    def plot_sc(
+    def plot_scatter_comparison(
         self,
-        experiment,
+        x_calc,
+        y_meas,
+        y_meas_su,
+        axes_labels,
+        title,
+        height=None,
     ):
-        """Plot measured vs calculated structure factor squared data for
-        a single crystal experiment.
+        """Render a scatter comparison plot.
+
+        Suitable for single crystal data where measured values are
+        plotted against calculated values with error bars and a
+        diagonal reference line.
 
         Args:
-            experiment: Experiment instance with data to plot.
+            x_calc: 1D array-like of calculated values (x-axis).
+            y_meas: 1D array-like of measured values (y-axis).
+            y_meas_su: 1D array-like of measurement uncertainties.
+            axes_labels: Pair of strings for the x and y titles.
+            title: Figure title.
+            height: Ignored; Plotly auto-sizes based on renderer.
         """
-        # Calculate/update data
-        # experiment.data._update() # done before calling this method
-
-        # Extract data
-        meas = experiment.data.meas
-        meas_su = experiment.data.meas_su
-        calc = experiment.data.calc
-
-        # Setup figure title and axes labels
-        title = f"Measured vs Calculated data for experiment 🔬 '{experiment.name}'"
-        axes_labels = ['F²calc', 'F²meas']
+        # Intentionally unused; accepted for API compatibility
+        del height
 
         # Determine axis limits
-        vmin = float(min(meas.min(), calc.min()))
-        vmax = float(max(meas.max(), calc.max()))
+        vmin = float(min(y_meas.min(), x_calc.min()))
+        vmax = float(max(y_meas.max(), x_calc.max()))
 
         # Update limits with some padding
         pad = 0.05 * (vmax - vmin) if vmax > vmin else 1.0
@@ -191,8 +196,8 @@ def plot_sc(
         # Create data trace
         data = [
             go.Scatter(
-                x=calc,
-                y=meas,
+                x=x_calc,
+                y=y_meas,
                 mode='markers',
                 marker=dict(
                     symbol='circle',
@@ -205,7 +210,7 @@ def plot_sc(
                 ),
                 error_y=dict(
                     type='data',
-                    array=meas_su,
+                    array=y_meas_su,
                     visible=True,
                 ),
                 hovertemplate=('calc: %{x}<br>meas: %{y}<br><extra></extra>'),

src/easydiffraction/display/plotting.py

@@ -205,7 +205,7 @@ def plot_meas(
             ]
 
         # TODO: Before, it was self._plotter.plot. Check what is better.
-        self._backend.plot(
+        self._backend.plot_pattern(
             x=x,
             y_series=y_series,
             labels=y_labels,
@@ -286,7 +286,7 @@ def plot_calc(
                 )
             ]
 
-        self._backend.plot(
+        self._backend.plot_pattern(
             x=x,
             y_series=y_series,
             labels=y_labels,
@@ -388,7 +388,7 @@ def plot_meas_vs_calc(
             y_series.append(y_resid)
             y_labels.append('resid')
 
-        self._backend.plot(
+        self._backend.plot_pattern(
             x=x,
             y_series=y_series,
             labels=y_labels,
@@ -397,6 +397,47 @@ def plot_meas_vs_calc(
             height=self.height,
         )
 
+    def plot_sc_meas_vs_calc(
+        self,
+        pattern,
+        expt_name,
+    ):
+        """Plot measured vs calculated comparison for single crystal
+        data.
+
+        Renders a scatter plot of F²meas vs F²calc with error bars and
+        a diagonal reference line.
+
+        Args:
+            pattern: Object with ``meas``, ``calc``, and ``meas_su``
+                arrays for structure factor squared data.
+            expt_name: Experiment name for the title.
+        """
+        if pattern.meas is None:
+            log.error(f'No measured data available for experiment {expt_name}')
+            return
+        if pattern.calc is None:
+            log.error(f'No calculated data available for experiment {expt_name}')
+            return
+        if pattern.meas_su is None:
+            log.warning(f'No measurement uncertainties for experiment {expt_name}')
+            # Use zeros if no uncertainties available
+            meas_su = np.zeros_like(pattern.meas)
+        else:
+            meas_su = pattern.meas_su
+
+        title = f"Measured vs Calculated data for experiment 🔬 '{expt_name}'"
+        axes_labels = ['F²calc', 'F²meas']
+
+        self._backend.plot_scatter_comparison(
+            x_calc=pattern.calc,
+            y_meas=pattern.meas,
+            y_meas_su=meas_su,
+            axes_labels=axes_labels,
+            title=title,
+            height=self.height,
+        )
+
     def _filtered_y_array(
         self,
         y_array,

src/easydiffraction/project/project.py

@@ -10,7 +10,6 @@
 
 from easydiffraction.analysis.analysis import Analysis
 from easydiffraction.core.guard import GuardedBase
-from easydiffraction.display.plotters.plotly import PlotlyPlotter
 from easydiffraction.display.plotting import Plotter
 from easydiffraction.display.tables import TableRenderer
 from easydiffraction.experiments.experiment.enums import SampleFormEnum
@@ -280,11 +279,11 @@ def plot_meas_vs_calc(
         self._update_categories(expt_name)
         experiment = self.experiments[expt_name]
 
-        # TODO: Temporary method for SG plotting
-        #  refactor and move to a more appropriate location
         if experiment.type.sample_form.value == SampleFormEnum.SINGLE_CRYSTAL:
-            plotter = PlotlyPlotter()
-            plotter.plot_sc(experiment)
+            self.plotter.plot_sc_meas_vs_calc(
+                experiment.data,
+                expt_name,
+            )
         elif experiment.type.sample_form.value == SampleFormEnum.POWDER:
             self.plotter.plot_meas_vs_calc(
                 experiment.data,