Class WatLigFragDistance

      object --+        
               |        
GeomAnalyzerBase --+    
                   |    
  _CompositeAnalyzer --+
                       |
                      WatLigFragDistance

Distance between water oxygen atom and its closest ligand fragment, with water bridges excluded.

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. It also contains the key of 'WaterBridgeResult' with WaterBridges results as value.

Instance Methods

[hide private]

__init__(self, msys_model, cms_model, prot_asl, lig_asl, contact_cutoff=6.0, hbond_cutoff=2.8)
x.__init__(...) initializes x; see help(type(x)) for signature

_postcalc(self, *args)

Inherited from _CompositeAnalyzer (private): _precalc

Inherited from GeomAnalyzerBase: __call__

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__