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object --+ | _ReaderWriterContextManager --+ | FormatReader --+ | MaestroReader --+ | MaestroReaderWithPositions
A class for rapid random access to the structures in a Maestro file. Structures are read from a user-specified sequence of file positions (offsets). Here is one how one might use it to sort an input structure by glide score ('r_i_glide_gscore'):
# Read input file, accumulating a list of glide scores and file # positions: reader = structure.MaestroReader('input.mae') position_list = [] for st in reader: position_list.append((st.property['r_i_glide_gscore'], reader.last_position)) # Sort by glide score: position_list.sort() # Obtain a list of file positions from the sorted list: positions = [record[1] for record in position_list] # Read input file in sorted order and write the structures to output: reader = structure.MaestroReaderWithPositions('input.mae', positions) writer = structure.MaestroWriter('output.mae') for st in reader: writer.append(st)
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Like MaestroReader.__init__(), except here there is no optional index argument; instead, the user must supply a 'positions' argument, which must be an iterable giving file offsets for the structures to be read.
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Return the next requested Structure object from the file. Set self.last_position to the file offset it was read from.
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