Class _MaestroAnalysis

      object --+    
               |    
GeomAnalyzerBase --+
                   |
                  _MaestroAnalysis

Known Subclasses:

All analyzer classes whose calculations require the full-system CT could inherit this base class, which will provide an intermediate data that contains a trajectory frame and a full-system CT. In the trajectory frame, the solute atoms are centered, and the full-system CT's coordinates are updated with the centered frame.

Instance Methods

[hide private]

__init__(self, msys_model, cms_model)
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.

traj.Frame, schrodinger.structure.Structure

_getCentered(self, calc)
Returns: centered frame and full-system CT

Inherited from GeomAnalyzerBase: __call__

Inherited from GeomAnalyzerBase (private): _postcalc

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

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, msys_model, cms_model)
(Constructor)

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

Overrides: object.__init__: (inherited documentation)

_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

_getCentered(self, calc)

Returns: traj.Frame, schrodinger.structure.Structure: centered frame and full-system CT

Class _MaestroAnalysis

__init__(self, msys_model, cms_model) (Constructor)

_precalc(self, calc)

_getCentered(self, calc)

init(self, msys_model, cms_model)
(Constructor)