All Classes and Interfaces
Class
Description
This is a simplified bond valence calculator that should be easier to use for
this app than the one in the matsci oxidation analyzer.
This class is used for multi-threaded model fitting
A utility class to represent a composition
Find networks of atoms that are polyatomic ions, where the composition of the
network(per unit cell) can be found in a list of compositions.
This exception is thrown if there is a problem parsing a composition
Calculates the frequency score for possible sets of oxidation states
This is a general interface for all ion finders
This class assigns ions to sites in a way that minimizes the global
instability index
This class keeps track of available polyatomic and monatomci ions.
An Ion is a combination of an ion type (e.g.
This class represents an ion type, which is an atom (or cluster of atoms)
that can be assigned an oxidation state.
This class contains some utility methods for identifying and working with
polyatomic ions.
This class identifies known polyatomic ions in a given structure.
This class is used to find an "average" lattice given a set of target
lattices.
This is the main class for calculating likelihood scores
An OxidationStateSet that keeps track of properties specific to the
likelihood score, such as the likelihood score and electronic chemical
potential.
This is the main class containing the starting points for various oxidaiton analyzer routines.
This is used to screen out families of oxidation state assignments that can't
possibly be better than the best one found so far.
This class represents an message to be returned to the user.
This filter only allows combinations of oxidation states that have a
likelihood score above a given threshold
Filters out all combinations of ions that aren't charge balanced, or could
not be made charge balanced by allowing one ion to have mixed valence.
A general class for calculating the most likely sets of oxidation states for
a given set of ion types.
This is the main class for data sets (e.g.
Contains a set of oxidation states assigned to ion types (i.e.
This class finds polyatomic ions that are networks of atoms in consisting of
oxygen atoms boudn to one of the following elements: boron, carbon, nitrogen,
aluminum, silicon, germanium, tin, lead, phosphorus, sulfur, arsenic,
selenium, chlorine, bromine, chromium, molybdenum, tungsten,
This class contains all of the data that is needed to render a response to a request
on the oxidation state app.
This class is used for optimizing the model parameters
This filter is used to consider possible combinations of polyatomic ions that can be created from
an atomic composition.
This class performs linear transformations between the electronic chemical potential and the mapped potential
This class contains the data needed to generate the oxidation state range plots
Finds a structure that is the average of a set of given structures, as
determined by the mean squared log ratio of the elements of the
minimum-distance matrices for the structures.
This class contains all of the data required for the table in the web app.
This class contains the data in a single row of the table on the web app
Returns only files whose name ends with ".vasp".
This is the primary class for the Web API.
Finds possible Zintl ions in the given structure, where a possible Zintl ion
is defined as a covalently bound network of ions containing one or more of
boron, carbon, silicon, phosphorus, sulfur, gallium, germanium, arsenic,
selenium, indium, tin, antimony, tellurium, lead, bismuth, polonium.