schrodinger :: test :: stu :: outcomes :: compareDesmondSystems :: System :: Class System

Class System

object --+    
         |    
      dict --+
             |
            System

A very basic class to hold cms data. Inherits the dict class to do most of the heavy lifting.

Instance Methods

[hide private]

new empty dictionary

__init__(self, fileName)
Initializes the class by loading the cts of the filename

getFFIOblock(self)
Gets a dictionary of ffio block values

_findFFIOdiffs(self, other)
Returns a list of diffs between the ffio blocks of self and other

_findCTdiffs(self, other, name)
Returns a list of diffs between the named ct in self and other.

_RMSDdiff(self, other, name)

diff(self, other)
Returns a list of differences between self and other.

Inherited from dict: __cmp__, __contains__, __delitem__, __eq__, __ge__, __getattribute__, __getitem__, __gt__, __iter__, __le__, __len__, __lt__, __ne__, __new__, __repr__, __setitem__, __sizeof__, clear, copy, fromkeys, get, has_key, items, iteritems, iterkeys, itervalues, keys, pop, popitem, setdefault, update, values, viewitems, viewkeys, viewvalues

Inherited from object: __delattr__, __format__, __reduce__, __reduce_ex__, __setattr__, __str__, __subclasshook__

Class Variables

[hide private]

Inherited from dict: __hash__

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, fileName)
(Constructor)

Initializes the class by loading the cts of the filename

Returns: new empty dictionary
Overrides: object.__init__

_findCTdiffs(self, other, name)

Returns a list of diffs between the named ct in self and other. Only the solute CT has its positions compared. The other CTs use comparisons of number of molecules.

Class System

__init__(self, fileName) (Constructor)

_findCTdiffs(self, other, name)

init(self, fileName)
(Constructor)