schrodinger.structutils.shuffle module¶

exception schrodinger.structutils.shuffle.ShuffleException¶

Bases: Exception

__cause__¶: exception cause

__class__¶: alias of builtins.type

__context__¶: exception context

__delattr__¶: Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.structutils.shuffle', '__weakref__': <attribute '__weakref__' of 'ShuffleException' objects>, '__doc__': None})¶

__dir__() → list¶: default dir() implementation

__eq__¶: Return self==value.

__format__()¶: default object formatter

__ge__¶: Return self>=value.

__getattribute__¶: Return getattr(self, name).

__gt__¶: Return self>value.

__hash__¶: Return hash(self).

__init__¶: Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()¶

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__¶: Return self<=value.

__lt__¶: Return self<value.

__module__ = 'schrodinger.structutils.shuffle'¶

__ne__¶: Return self!=value.

__new__()¶: Create and return a new object. See help(type) for accurate signature.

__reduce__()¶: helper for pickle

__reduce_ex__()¶: helper for pickle

__repr__¶: Return repr(self).

__setattr__¶: Implement setattr(self, name, value).

__setstate__()¶

__sizeof__() → int¶: size of object in memory, in bytes

__str__¶: Return str(self).

__subclasshook__()¶

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__suppress_context__¶

__traceback__¶

__weakref__¶: list of weak references to the object (if defined)

args¶

with_traceback()¶: Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

schrodinger.structutils.shuffle.shuffle_structs(input_file, output_file)¶: Structures in input_file are shuffled and outputed to the output file

class schrodinger.structutils.shuffle.Shuffler¶

Bases: object

__init__()¶: Initialize self. See help(type(self)) for accurate signature.

db_file¶

insertStructuresIntoDB(input_file)¶

finalize()¶

dumpShuffledStructures(outfile)¶

__class__¶: alias of builtins.type

__delattr__¶: Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.structutils.shuffle', '__init__': <function Shuffler.__init__>, 'db_file': <property object>, '_createStructureTable': <function Shuffler._createStructureTable>, 'insertStructuresIntoDB': <function Shuffler.insertStructuresIntoDB>, '_openConnectionToDB': <function Shuffler._openConnectionToDB>, 'finalize': <function Shuffler.finalize>, '_writeM2ioHeader': <function Shuffler._writeM2ioHeader>, 'dumpShuffledStructures': <function Shuffler.dumpShuffledStructures>, '__dict__': <attribute '__dict__' of 'Shuffler' objects>, '__weakref__': <attribute '__weakref__' of 'Shuffler' objects>, '__doc__': None})¶

__dir__() → list¶: default dir() implementation

__eq__¶: Return self==value.

__format__()¶: default object formatter

__ge__¶: Return self>=value.

__getattribute__¶: Return getattr(self, name).

__gt__¶: Return self>value.

__hash__¶: Return hash(self).