batplot 1.0.4__tar.gz → 1.0.6__tar.gz

{batplot-1.0.4 → batplot-1.0.6}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: batplot
-Version: 1.0.4
+Version: 1.0.6
 Summary: Interactive plotting for XRD, PDF, and XAS data (.xye, .xy, .qye, .dat, .csv, .gr, .nor, .chik, .chir)
 Author-email: Your Name <your@email.com>
 Requires-Python: >=3.7

{batplot-1.0.4 → batplot-1.0.6}/batplot/batplot.py

@@ -3284,9 +3284,9 @@ parser = argparse.ArgumentParser(
     formatter_class=argparse.RawDescriptionHelpFormatter
 )
 parser.add_argument("files", nargs="*")
-parser.add_argument("--delta", "-d", type=float, default=None,
-                    )#parser.add_argument("--autoscale", action="store_true", help="Scale offsets relative to max intensity per curve")
-parser.add_argument("--xrange", nargs=2, type=float)
+parser.add_argument("--delta", "-d", type=float, default=None)
+parser.add_argument("--autoscale", action="store_true")
+parser.add_argument("--xrange", "-r", nargs=2, type=float)
 parser.add_argument("--out", "-o", type=str)
 parser.add_argument("--errors", action="store_true")
 parser.add_argument("--xaxis", choices=["2theta", "Q", "r"])
@@ -3294,10 +3294,9 @@ parser.add_argument("--convert", "-c", nargs="+")
 parser.add_argument("--wl", type=float)
 parser.add_argument("--fullprof", nargs="+", type=float)
 parser.add_argument("--raw", action="store_true")
+parser.add_argument("--interactive", action="store_true")
 parser.add_argument("--savefig", type=str)
 parser.add_argument("--stack", action="store_true")
-parser.add_argument("--interactive", action="store_true")
-
 
 # parser.add_argument("files", nargs="*", help="Files to plot. Optionally specify wavelength per file: file.xye")
 # parser.add_argument("--delta", "-d", type=float, default=None,
@@ -3808,41 +3807,42 @@ for idx_file, file_entry in enumerate(args.files):
             print(f"Error simulating CIF {fname}: {e_read}")
             continue
     elif file_ext == ".gr":
-        # ...existing .gr branch...
         try:
             x, y = read_gr_file(fname); e = None
         except Exception as e_read:
             print(f"Error reading {fname}: {e_read}"); continue
-    elif file_ext == ".nor":  # <-- NEW (.nor assumed: Energy (eV), intensity/μ(E) or normalized)
+    elif file_ext in [".nor", ".xy", ".xye", ".qye", ".dat", ".csv"] or is_chik or is_chir:
+        # Robustly skip header/comment/non-numeric lines until data is found
+        def robust_loadtxt_skipheader(fname):
+            data_lines = []
+            with open(fname, "r") as f:
+                for line in f:
+                    ls = line.strip()
+                    if not ls or ls.startswith("#"): continue
+                    # Try to parse at least 2 floats
+                    floats = []
+                    for p in ls.replace(",", " ").split():
+                        try:
+                            floats.append(float(p))
+                        except ValueError:
+                            break
+                    if len(floats) >= 2:
+                        data_lines.append(ls)
+            if not data_lines:
+                raise ValueError(f"No numeric data found in {fname}")
+            from io import StringIO
+            return np.loadtxt(StringIO("\n".join(data_lines)))
+
         try:
-            data = np.loadtxt(fname, comments="#")
+            data = robust_loadtxt_skipheader(fname)
         except Exception as e_read:
             print(f"Error reading {fname}: {e_read}"); continue
         if data.ndim == 1: data = data.reshape(1, -1)
         if data.shape[1] < 2:
-            print(f"Invalid .nor format in {fname}"); continue
+            print(f"Invalid data format in {fname}"); continue
         x, y = data[:, 0], data[:, 1]
         e = data[:, 2] if data.shape[1] >= 3 else None
-    elif is_chik:
-        # EXAFS k-space: (k, χ(k)) or (k, χ(k), error)
-        try:
-            data = np.loadtxt(fname, comments="#")
-        except Exception as e_read:
-            print(f"Error reading {fname}: {e_read}"); continue
-        if data.ndim == 1: data = data.reshape(1, -1)
-        if data.shape[1] < 2:
-            print(f"Invalid .chik data in {fname}"); continue
-        x, y = data[:,0], data[:,1]; e = data[:,2] if data.shape[1] >= 3 else None
-    elif is_chir:
-        # FT-EXAFS R-space: (R, FT magnitude) or with error
-        try:
-            data = np.loadtxt(fname, comments="#")
-        except Exception as e_read:
-            print(f"Error reading {fname}: {e_read}"); continue
-        if data.ndim == 1: data = data.reshape(1, -1)
-        if data.shape[1] < 2:
-            print(f"Invalid .chir data in {fname}"); continue
-        x, y = data[:,0], data[:,1]; e = data[:,2] if data.shape[1] >= 3 else None
+        # For .csv, .dat, .xy, .xye, .qye, .nor, .chik, .chir, this robustly skips headers
     elif args.fullprof and file_ext == ".dat":
         try:
             y_plot, n_rows = read_fullprof_rowwise(fname)
@@ -3856,25 +3856,6 @@ for idx_file, file_entry in enumerate(args.files):
         except Exception as e:
             print(f"Error reading FullProf-style {fname}: {e}")
             continue
-    elif file_ext == ".csv":
-        data = read_csv_file(fname)
-        if data is None:
-            continue
-        x, y = data[:, 0], data[:, 1]
-        e = data[:, 2] if data.shape[1] >= 3 else None
-    else:
-        try:
-            data = np.loadtxt(fname, comments="#")
-        except Exception as e:
-            print(f"Error reading {fname}: {e}")
-            continue
-        if data.ndim == 1:
-            data = data.reshape(1, -1)
-        if data.shape[1] < 2:
-            print(f"Invalid data format in {fname}")
-            continue
-        x, y = data[:, 0], data[:, 1]
-        e = data[:, 2] if data.shape[1]>=3 else None
 
     # ---- X-axis conversion logic updated (no conversion for energy) ----
     if use_Q and file_ext not in (".qye", ".gr", ".nor"):

{batplot-1.0.4 → batplot-1.0.6}/batplot.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: batplot
-Version: 1.0.4
+Version: 1.0.6
 Summary: Interactive plotting for XRD, PDF, and XAS data (.xye, .xy, .qye, .dat, .csv, .gr, .nor, .chik, .chir)
 Author-email: Your Name <your@email.com>
 Requires-Python: >=3.7

{batplot-1.0.4 → batplot-1.0.6}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "batplot"
-version = "1.0.4"
+version = "1.0.6"
 description = "Interactive plotting for XRD, PDF, and XAS data (.xye, .xy, .qye, .dat, .csv, .gr, .nor, .chik, .chir)"
 authors = [
     { name = "Your Name", email = "your@email.com" }