Module errors that collects all exceptions.

pygmx/__init__.py

@@ -5,3 +5,21 @@ Python wrapper for the gromacs library.
 from .tpxio import TPXReader
 from .xtcio import XTCReader
 # from .enxio import EDRFile
+from .errors import FileTypeError
+from .gromacs.reader import index_filename_for_xtc
+
+FILE_EXTENSIONS = {
+    'xtc': XTCReader,
+    'tpr': TPXReader
+}
+
+
+def open(filename):
+    """Open a supported gromacs file with the appropiate reader."""
+    ext = filename.split('.')[-1]
+    if ext in FILE_EXTENSIONS:
+        if ext in ['xtc']:
+            indexfile = index_filename_for_xtc(filename)
+            return FILE_EXTENSIONS[ext](filename, indexfile)
+    else:
+        raise FileTypeError('Filetype {} not supported by pygmx.'.format(ext))