Class _WatLigFragDistance
object --+
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GeomAnalyzerBase --+
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_CompositeAnalyzer --+
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_WatLigFragDistance
For all water molecules within distance (hbond_cutoff + 0.3) to the
ligand, find the mininum distance between water oxygen atom and the
closest ligand fragment centroid. To further exclude water bridges, call
_cleanup_water_ligand_distance. Use class
WatLigFragDistance instead for automated cleaning
up.
Returns a list
of dict
. The length of this
list
is the number of frames. The dict
key is
'LigWatResult', and the value is a list
of _WatLigFragDistance.Result, where frag_idx is the index
of the ligand fragment, wat_res_num is the water residue number, distance
is the distance between water oxygen atom and ligand fragment
centroid.
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Result
_WatLigFragDis(frag_idx, wat_res_num, distance)
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__init__(self,
msys_model,
cms_model,
prot_asl,
lig_asl,
hbond_cutoff=2.8)
x.__init__(...) initializes x; see help(type(x)) for signature |
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Inherited from GeomAnalyzerBase :
__call__
Inherited from object :
__delattr__ ,
__format__ ,
__getattribute__ ,
__hash__ ,
__new__ ,
__reduce__ ,
__reduce_ex__ ,
__repr__ ,
__setattr__ ,
__sizeof__ ,
__str__ ,
__subclasshook__
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__init__(self,
msys_model,
cms_model,
prot_asl,
lig_asl,
hbond_cutoff=2.8)
(Constructor)
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x.__init__(...) initializes x; see help(type(x)) for signature
- Overrides:
object.__init__
- (inherited documentation)
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