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

Class Torsion

      object --+    
               |    
GeomAnalyzerBase --+
                   |
                  Torsion

Calculate the torsion formed between four xids. Result is a scalar (dihedral angle in degrees) for each trajectory frame.

Instance Methods

[hide private]

__init__(self, msys_model, cms_model, xid0, xid1, xid2, xid3)
The torsion is defined by the four atoms:

_precalc(self, calc)

_postcalc(self, calc, *_)

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, xid0, xid1, xid2, xid3)
(Constructor)


The torsion is defined by the four atoms:

  0 o           o 3
     \         /
      \       /
     1 o-----o 2

@type xid0: aid or C{CenterOf} type -- C{Com}, C{Coc}, C{Centroid}
@type xid1: aid or C{CenterOf} type -- C{Com}, C{Coc}, C{Centroid}
@type xid2: aid or C{CenterOf} type -- C{Com}, C{Coc}, C{Centroid}
@type xid3: aid or C{CenterOf} type -- C{Com}, C{Coc}, C{Centroid}

Overrides: object.__init__

_precalc(self, calc)

Overrides: GeomAnalyzerBase._precalc: (inherited documentation)

_postcalc(self, calc, *_)

Overrides: GeomAnalyzerBase._postcalc: (inherited documentation)

Class Torsion

__init__(self, msys_model, cms_model, xid0, xid1, xid2, xid3) (Constructor)

_precalc(self, calc)

_postcalc(self, calc, *_)

init(self, msys_model, cms_model, xid0, xid1, xid2, xid3)
(Constructor)