madscatt / zazmol

Library for defining molecular objects to create simulation and analysis programs To install: python setup.py install dependencies: numpy, mocker
GNU General Public License v3.0
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It would be more consistent for `close_dcd_read` to take a `dcd_file` list as input instead of a `filepointer` #44

Open StevenCHowell opened 7 years ago

StevenCHowell commented 7 years ago

open_dcd_read outputs a dcd_file list with a filepointer object as the first element. read_dcd_step takes the dcd_file list as input but close_dcd_read expects just the filepointer as input. It would be more consistent for close_dcd_read to take dcd_file as input and get the filepointer from the first element, i.e., make it so the close dcd syntax would be:

mol.close_dcd_read(dcd_file)

instead of

mol.close_dcd_read(dcd_file[0])