batplot 1.8.8__tar.gz → 1.8.10__tar.gz

{batplot-1.8.8/batplot.egg-info → batplot-1.8.10}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: batplot
-Version: 1.8.8
+Version: 1.8.10
 Summary: Interactive plotting tool for material science (1D plot) and electrochemistry (GC, CV, dQ/dV, CPC, operando) with batch processing
 Author-email: Tian Dai <tianda@uio.no>
 License: MIT License

{batplot-1.8.8 → batplot-1.8.10}/batplot/__init__.py

@@ -1,5 +1,5 @@
 """batplot: Interactive plotting for battery data visualization."""
 
-__version__ = "1.8.8"
+__version__ = "1.8.10"
 
 __all__ = ["__version__"]

{batplot-1.8.8 → batplot-1.8.10}/batplot/batplot.py

@@ -3099,16 +3099,35 @@ def batplot_main() -> int:
             # Step 2: Convert Q back to 2theta using second wavelength
             # Q = 4π sin(θ) / λ => sin(θ) = Qλ / (4π) => θ = arcsin(Qλ / (4π))
             sin_theta = Q * conversion_wavelength / (4 * np.pi)
-            # Clamp to valid range [-1, 1]
-            sin_theta = np.clip(sin_theta, -1.0, 1.0)
+            # Check for physically impossible Q values (would require sin(θ) > 1)
+            valid_mask = np.abs(sin_theta) <= 1.0
+            if not np.all(valid_mask):
+                # Some Q values are too high for the target wavelength
+                n_invalid = np.sum(~valid_mask)
+                q_max_possible = 4 * np.pi / conversion_wavelength
+                print(f"Warning: {n_invalid} data points exceed Q_max={q_max_possible:.2f} Å⁻¹ for λ={conversion_wavelength} Å")
+                print(f"         Truncating data to physically accessible range.")
+            # Truncate to valid range instead of clipping (which creates artificial data)
+            x = x[valid_mask]
+            y = y[valid_mask]
+            sin_theta = sin_theta[valid_mask]
             theta_new_rad = np.arcsin(sin_theta)
             x_plot = np.degrees(2 * theta_new_rad)
         elif use_2th and file_ext == ".qye" and wavelength_file:
             # Convert Q to 2theta for .qye files when wavelength is provided
             # Q = 4π sin(θ) / λ => sin(θ) = Qλ / (4π) => θ = arcsin(Qλ / (4π))
             sin_theta = x * wavelength_file / (4 * np.pi)
-            # Clamp to valid range [-1, 1]
-            sin_theta = np.clip(sin_theta, -1.0, 1.0)
+            # Check for physically impossible Q values
+            valid_mask = np.abs(sin_theta) <= 1.0
+            if not np.all(valid_mask):
+                n_invalid = np.sum(~valid_mask)
+                q_max_possible = 4 * np.pi / wavelength_file
+                print(f"Warning: {n_invalid} data points exceed Q_max={q_max_possible:.2f} Å⁻¹ for λ={wavelength_file} Å")
+                print(f"         Truncating data to physically accessible range.")
+            # Truncate to valid range
+            x = x[valid_mask]
+            y = y[valid_mask]
+            sin_theta = sin_theta[valid_mask]
             theta_rad = np.arcsin(sin_theta)
             x_plot = np.degrees(2 * theta_rad)
         elif use_Q and file_ext not in (".qye", ".gr", ".nor"):

{batplot-1.8.8 → batplot-1.8.10}/batplot/converters.py

@@ -224,7 +224,8 @@ def convert_xrd_data(filenames, from_param: str, to_param: str):
         
         # Save converted data
         try:
-            np.savetxt(output_fname, out_data, fmt="% .6f", header=header)
+            # Use UTF-8 encoding to support Greek letters (θ) in headers on all platforms
+            np.savetxt(output_fname, out_data, fmt="% .6f", header=header, encoding='utf-8')
             print(f"Saved {output_fname}")
         except Exception as e:
             print(f"Error saving {output_fname}: {e}")

{batplot-1.8.8 → batplot-1.8.10/batplot.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: batplot
-Version: 1.8.8
+Version: 1.8.10
 Summary: Interactive plotting tool for material science (1D plot) and electrochemistry (GC, CV, dQ/dV, CPC, operando) with batch processing
 Author-email: Tian Dai <tianda@uio.no>
 License: MIT License

{batplot-1.8.8 → batplot-1.8.10}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "batplot"
-version = "1.8.8"
+version = "1.8.10"
 description = "Interactive plotting tool for material science (1D plot) and electrochemistry (GC, CV, dQ/dV, CPC, operando) with batch processing"
 authors = [
     { name = "Tian Dai", email = "tianda@uio.no" }