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option parseIndices default False
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jamesmkrieger committed Oct 16, 2023
1 parent f72cd99 commit 20e5345
Showing 1 changed file with 12 additions and 2 deletions.
14 changes: 12 additions & 2 deletions prody/dynamics/functions.py
Original file line number Diff line number Diff line change
Expand Up @@ -315,7 +315,7 @@ def parseModes(normalmodes, eigenvalues=None, nm_delimiter=None,
return nma


def parseScipionModes(metadata_file, title=None, pdb=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.
Expand All @@ -324,6 +324,13 @@ def parseScipionModes(metadata_file, title=None, pdb=None):
:arg title: title for :class:`.NMA` object
:type title: str
:arg pdb: pdb file to help define dof
:type pdb: str
:arg parseIndices: whether to parse indices and output a ModeSet
default *False*
:type parseIndices: bool
"""
run_path = os.path.split(metadata_file)[0]
top_dirs = os.path.split(run_path)[0][:-4]
Expand Down Expand Up @@ -401,7 +408,10 @@ def parseScipionModes(metadata_file, title=None, pdb=None):

try:
indices.append(int(row1['_order_'])-1)
found_indices = True
if parseIndices:
found_indices = True
else:
found_indices = False
except KeyError:
found_indices = False

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