Add script to automatically rewrite file headers

Author: mliu49

update_headers.py

@@ -0,0 +1,112 @@
+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+
+"""
+This script automatically updates the header for *.py, *.pyx, and *.pxd
+files in RMG-Py/rmgpy, RMG-Py/scripts, and the root RMG-Py directory.
+
+Other directories (e.g., examples, documentation, etc.) are ignored
+along with directories containing test data.
+
+The headers are automatically generated based on the LICENSE.txt file.
+Typical usage would involve running this script after updating the copyright
+date in the license file.
+
+Because this script makes assumptions regarding the contents at the
+start of each file, be sure to double-check the results to make sure
+important lines aren't accidentally overwritten.
+"""
+
+import os
+
+shebang = """#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+
+"""
+
+header = """###############################################################################
+#                                                                             #
+# RMG - Reaction Mechanism Generator                                          #
+#                                                                             #
+"""
+
+with open('LICENSE.txt', 'r') as f:
+    for line in f:
+        line = line.strip()
+        newline = '# {0:<75} #\n'.format(line)
+        header += newline
+
+header += """#                                                                             #
+###############################################################################
+"""
+
+print header
+
+def replace_header(oldfile):
+    newfile = os.path.join('tmp', 'tempfile')
+
+    ext = os.path.splitext(oldfile)[1]
+    if ext == '.py':
+        py_file = True
+    elif ext == '.pyx' or ext == '.pxd':
+        py_file = False
+    else:
+        raise Exception('Unexpected file type: {0}'.format(oldfile))
+
+    with open(oldfile, 'r') as old, open(newfile, 'w+') as new:
+
+        # Write shebang and encoding for python files only
+        if py_file:
+            new.write(shebang)
+
+        # Read old file and copy over contents
+        found_bar = False
+        first_line = True
+        start = False
+        for i, line in enumerate(old):
+            if i == 0 and line[0] != '#':
+                # Assume there's no header, so start copying lines right away
+                new.write(header)
+                start = True
+            if start:
+                if first_line and line.strip() != '':
+                    new.write('\n')
+                first_line = False
+                new.write(line)
+            elif line.startswith('# cython:'):
+                # Copy over any cython directives
+                new.write(line)
+                new.write('\n')
+            elif line.startswith('##########'):
+                if found_bar:
+                    # We've reached the end of the license, so start copying lines starting with the next line
+                    new.write(header)
+                    start = True
+                else:
+                    found_bar = True
+
+    # Replace old file with new file
+    os.rename(newfile, oldfile)
+
+# Create temporary directory for writing files
+if not os.path.exists('tmp'):
+    os.makedirs('tmp')
+
+# Compile list of files to modify
+filelist = ['rmg.py', 'cantherm.py', 'setup.py']
+
+root_dirs = ['rmgpy', 'scripts']
+for root_dir in root_dirs:
+    for root, dirs, files in os.walk(root_dir):
+        if 'test_data' in root or 'files' in root or '/tools/data' in root or '/cantherm/data' in root:
+            continue
+        print root
+        for f in files:
+            ext = os.path.splitext(f)[1]
+            if ext in ['.py', '.pyx', '.pxd']:
+                filelist.append(os.path.join(root, f))
+
+for f in filelist:
+    print 'Updating {0} ...'.format(f)
+    replace_header(f)
+