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/ . / FindHBond / base.py
Hydrogen bond detection based on criteria in "Three-dimensional
hydrogen-bond geometry and probability information from a
crystal survey", J. Computer-Aided Molecular Design, 10 (1996),
607-622
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Functions
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findHBonds
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findHBonds (
models,
intermodel=True,
intramodel=True,
donors=None,
acceptors=None,
distSlop=0.0,
angleSlop=0.0,
interSubModels=0,
cacheDA=False,
)
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Exceptions
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ValueError, "cannot use 'cacheDA' with " "'donors'/'acceptors' keywords"
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createHBonds
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createHBonds (
models=None,
intramodel=True,
intermodel=True,
relax=True,
distSlop=recDistSlop,
angleSlop=recAngleSlop,
twoColors=False,
selRestrict=None,
lineWidth=1.0,
saveFile=None,
batch=False,
interSubmodels=False,
makePseudobonds=True,
retainCurrent=False,
reveal=False,
namingStyle=None,
log=False,
color=( 0.0, 0.8, 0.9, 1.0 ),
slopColor=( 0.95, 0.5, 0.0, 1.0 ),
)
Wrapper to be called by gui and command line.
Use findHBonds for other programming applications.
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Exceptions
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"No known color named '%s'" % c
UserError( "No atoms in selection." )
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