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Merge branch 'prody:master' into interactions
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karolamik13 authored Nov 3, 2023
2 parents 52f12c7 + e5d0c8d commit eda7bdd
Showing 1 changed file with 9 additions and 4 deletions.
13 changes: 9 additions & 4 deletions prody/dynamics/functions.py
Original file line number Diff line number Diff line change
Expand Up @@ -316,11 +316,13 @@ def parseModes(normalmodes, eigenvalues=None, nm_delimiter=None,


def parseScipionModes(metadata_file, title=None, pdb=None, parseIndices=False):
"""Returns :class:`.NMA` containing eigenvectors and eigenvalues
parsed from a ContinuousFlex FlexProtNMA Run directory.
"""Returns :class:`.NMA` or :class:`.GNM` containing eigenvectors and eigenvalues
parsed from an NMA, GNM or PCA protocol path from ContinuousFlex or Scipion-EM-ProDy.
:arg run_path: path to the Run directory
:type run_path: str
:arg metadata_file: metadata sqlite file in Scipion protocol path
The location of this file is currently limited to the top level of the project path
and not to deep directories like the extra path.
:type metadata_file: str
:arg title: title for :class:`.NMA` object
:type title: str
Expand All @@ -332,6 +334,9 @@ def parseScipionModes(metadata_file, title=None, pdb=None, parseIndices=False):
default *False*
:type parseIndices: bool
"""
# Fill variables about how to find files based on the assumed location
# It may be a good idea to make this more general somehow,
# but it shouldn't be too hard to keep the sqlite in the right place.
run_path = os.path.split(metadata_file)[0]
top_dirs = os.path.split(run_path)[0][:-4]
run_name = os.path.split(run_path)[-1]
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