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UserDict.UserDict --+
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UserDict.IterableUserDict --+
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stage.Stage --+
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GlideSortStage
Stage for sorting Glide _pv/lib.mae files. Currently, a sorted file is
produced for each input file; that is, the input files are merged and
sorted together.
The keywords specific to this stage are...
BLOCK_SORT_BY_TITLE Whether to block-sort the poses by title. If
True (the default), all poses with the same
title are grouped and sorted by the
INTRATITLE_SORT_KEYS keys. The blocks
themselves are sorted by applying the
SORT_KEYS to just the top pose in each block.
INTRATITLE_SORT_KEYS The sort key(s) within a title block. The
default is 'r_i_glide_emodel' (appropriate
for Glide HTVS/SP results). Multiple sort
keys must be whitespace-separated.
SORT_KEYS The key(s) for sorting the pose file. If
BLOCK_SORT_BY_TITLE is True, the blocks are
sorted by the values of their top pose's
SORT_KEYS properties. Multiple sort keys
must be whitespace-separated.
OUTPUT_POSES_PER_TITLE The number of top poses per title to keep.
Applies only if BLOCK_SORT_BY_TITLE is true.
The default is 0, which means retain all
poses.
INPUT_TYPE Specify whether the receptor is ('pv') or is
not ('lib') in the file. By default,
the type will be determined from
the file name (i.e., _pv/lib.mae).
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See class docstring.
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Sort each input pose file using the application.glide.glideanalysis module. Generates a sorted output pose file for each input pose file.
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