Package schrodinger :: Package application :: Package desmond :: Package packages :: Module analysis :: Class CustomMaestroAnalysis
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Class CustomMaestroAnalysis

      object --+        
               |        
GeomAnalyzerBase --+    
                   |    
    _MaestroAnalysis --+
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                      CustomMaestroAnalysis

Compute the result of a custom function on centered models. Under the hood, this custom function serves as cid for _CustomCalc. The same key of _MaestroAnalysis is used and the value is the function return.

One example is ASL selections. In this case, each ASL is wrapped in a function, which is used to initialize the CustomMaestroAnalysis instance, see _prot_near_ion as an example. Return values are the selected AIDs, centered frame and centered CMS model.

Instance Methods [hide private]
 
__init__(self, msys_model, cms_model, func)
x.__init__(...) initializes x; see help(type(x)) for signature
 
_precalc(self, calc)
Reusable intermediate data saved in calc: We use the _center function, and create one copy of the trajectory frame and one copy of the full-system CT.
 
_postcalc(self, calc, *_)
The first entry is the result of the self._func for the current frame, the second entry is a tuple of centered traj.Frame, and schrodinger.structure.Structure objects.

Inherited from _MaestroAnalysis (private): _getCentered

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, func)
(Constructor)

 

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

Parameters:
Overrides: object.__init__

_precalc(self, calc)

 

Reusable intermediate data saved in calc: We use the _center function, and create one copy of the trajectory frame and one copy of the full-system CT. In both, the solute atoms are centered.

Overrides: GeomAnalyzerBase._precalc
(inherited documentation)

_postcalc(self, calc, *_)

 

The first entry is the result of the self._func for the current frame, the second entry is a tuple of centered traj.Frame, and schrodinger.structure.Structure objects.

Overrides: GeomAnalyzerBase._postcalc