batplot 1.8.7__tar.gz → 1.8.9__tar.gz

{batplot-1.8.7/batplot.egg-info → batplot-1.8.9}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: batplot
-Version: 1.8.7
+Version: 1.8.9
 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-1.8.7 → batplot-1.8.9}/batplot/__init__.py

@@ -1,5 +1,5 @@
 """batplot: Interactive plotting for battery data visualization."""
 
-__version__ = "1.8.7"
+__version__ = "1.8.9"
 
 __all__ = ["__version__"]

{batplot-1.8.7 → batplot-1.8.9}/batplot/batplot.py

@@ -2763,7 +2763,17 @@ def batplot_main() -> int:
         any_cif = any(f.lower().endswith(".cif") for f in args.files)
         non_cif_count = sum(0 if f.lower().endswith('.cif') else 1 for f in args.files)
         cif_only = any_cif and non_cif_count == 0
-        any_lambda = any(":" in f for f in args.files) or args.wl is not None
+        # Check for wavelength parameters (file:wl), but exclude Windows drive letters (C:\...)
+        def has_wavelength_param(f):
+            if ":" not in f:
+                return False
+            # Check if it's a Windows path (single letter followed by :\ or :/)
+            if len(f) >= 2 and f[1] == ':' and len(f[0]) == 1 and f[0].isalpha():
+                # This is a Windows drive letter, check after the drive path
+                # Look for additional colons beyond the drive letter
+                return ":" in f[2:]
+            return True
+        any_lambda = any(has_wavelength_param(f) for f in args.files) or args.wl is not None
 
         # Incompatibilities (no mixing of fundamentally different axis domains)
         if sum(bool(x) for x in (any_gr, any_nor, any_chik, any_chir, (any_qye or any_lambda or any_cif))) > 1:
@@ -3089,16 +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-1.8.7 → batplot-1.8.9/batplot.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: batplot
-Version: 1.8.7
+Version: 1.8.9
 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-1.8.7 → batplot-1.8.9}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "batplot"
-version = "1.8.7"
+version = "1.8.9"
 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" }