Fix for commnet lines inside blocks

oerc0122 · Sep 30, 2024 · bdc9138 · bdc9138
1 parent 9e4d34a
commit bdc9138
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Showing 3 changed files with 10 additions and 2 deletions.
diff --git a/castep_outputs/test/test_cell_param_parser.py b/castep_outputs/test/test_cell_param_parser.py
@@ -212,10 +212,12 @@ def test_parse_supercell_matrix(self):
     def test_parse_symops(self):
         test_text = io.StringIO("""
 %BLOCK SYMMETRY_OPS
+    # SYM OP 1
    -1.0000000000    0.0000000000    0.0000000000
     0.0000000000   -1.0000000000    0.0000000000
     0.0000000000    0.0000000000    1.0000000000
     0.5000000000    0.0000000000    0.5000000000
+    # SYM OP 2
     1.0000000000    0.0000000000    0.0000000000
     0.0000000000    1.0000000000    0.0000000000
     0.0000000000    0.0000000000    1.0000000000

diff --git a/castep_outputs/utilities/castep_res.py b/castep_outputs/utilities/castep_res.py
@@ -250,6 +250,11 @@ def get_atom_parts(spec: str) -> dict[str, str]:
 #: :meta hide-value:
 EMPTY = r"^\s*$"
 
+#: Comment line RegEx
+#:
+#: :meta hide-value:
+COMMENT_LINE_RE = re.compile(r"^\s*#")
+
 #: CASTEP Atom RegEx with optional index.
 #:
 #: :meta hide-value:

diff --git a/castep_outputs/utilities/filewrapper.py b/castep_outputs/utilities/filewrapper.py
@@ -4,10 +4,11 @@
 from __future__ import annotations
 
 import re
+from itertools import filterfalse
 from io import StringIO
 from typing import NoReturn, TextIO
 
-from .castep_res import Pattern
+from .castep_res import Pattern, COMMENT_LINE_RE
 
 
 class FileWrapper:
@@ -203,7 +204,7 @@ def from_re(
         data.append(init_line)
 
         found = 0
-        for line in in_file:
+        for line in filterfalse(COMMENT_LINE_RE.match,in_file):
             data.append(line)
             if re.search(end, line):
                 found += 1