""" 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))