Package schrodinger :: Package application :: Package matsci :: Module enumeration
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Module enumeration

Classes [hide private]
  Alchemist
Class that mutates the element of an atom in a structure
  StructureAlchemist
An abstract base Alchemist class for Alchemists that transmute Structures - subclasses will probably need to re-implement the performTransmutation and allTransmutationsCompleted methods.
  ElementAlchemist
An alchemist class that transmutes elements in a Structure
  VacancyAlchemist
An alchemist class that deletes atoms in a Structure and the hydrogens they are bound to
Functions [hide private]
 
perform_transmutations(minimum_transmutations, maximum_transmutations, transmutation_sites, alchemist_creator, data, **kwargs)
Enumerate all possible transmutations on an object
 
main(*args)
Variables [hide private]
  __doc__ = ...
  _version = '$Revision: 0.0 $'
  description = ...
Function Details [hide private]

perform_transmutations(minimum_transmutations, maximum_transmutations, transmutation_sites, alchemist_creator, data, **kwargs)

 

Enumerate all possible transmutations on an object

Parameters:
  • minimum_transmutations (int) - The minimum number of transmutations to perform on each object
  • maximum_transmutations (int) - The maximum number of transmutations to perform on each object
  • transmutation_sites (list) - The indexes of the object that are available for transmutation
  • alchemist_creator (callable) - A method that creates an Alchemist object. The method should take the following positional arguments: 1) A list of sites to transmute, 2) A child alchmist (or None if no child). In addition, any additional keyword arguments passed to the perform_transmutations function are passed on to the alchemist_creator function as keyword arguments.
  • data - The object to perform transmutations on

Note: Any additional keyword arguments are passed to the alchemist_creator function


Variables Details [hide private]

__doc__

Value:
"""
A class and function that help enumerate possibilities - could be enum\
erating
over items of a list or enumerating the element at various atom positi\
ons in a
structure, for instance.

Copyright Schrodinger, LLC. All rights reserved.
...

description

Value:
"""
A class and function that help enumerate possibilities - could be enum\
erating
over items of a list or enumerating the element at various atom positi\
ons in a
structure, for instance.

Copyright Schrodinger, LLC. All rights reserved.
...