Class SaltBridgeFinder

      object --+        
               |        
GeomAnalyzerBase --+    
                   |    
    _MaestroAnalysis --+
                       |
                      SaltBridgeFinder

Find salt bridges present between two sets of atoms. This class wraps around the salt_bridge_module.get_salt_bridges() function.

Return a list of tuples, where each tuple is a pair of schrodinger.structure._StructureAtoms, i.e., (anion atom, cation atom).

Instance Methods

[hide private]

__init__(self, msys_model, cms_model, aids1, aids2, cutoff=5.0)
x.__init__(...) initializes x; see help(type(x)) for signature

_postcalc(self, calc, *_)

Inherited from _MaestroAnalysis (private): _getCentered, _precalc

Inherited from GeomAnalyzerBase: __call__

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

Static Methods

[hide private]

Inherited from GeomAnalyzerBase (private): _get_sites, _sites2gids

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, msys_model, cms_model, aids1, aids2, cutoff=5.0)
(Constructor)

x.__init__(...) initializes x; see help(type(x)) for signature

Overrides: object.__init__: (inherited documentation)

_postcalc(self, calc, *_)

Overrides: GeomAnalyzerBase._postcalc: (inherited documentation)

Class SaltBridgeFinder

__init__(self, msys_model, cms_model, aids1, aids2, cutoff=5.0) (Constructor)

_postcalc(self, calc, *_)

init(self, msys_model, cms_model, aids1, aids2, cutoff=5.0)
(Constructor)