Domains

Domains represent the variables and constraints of an optimisation space. Each reaction optimisation problem will have an associated domain.

class summit.domain.CategoricalVariable(name, description, **kwargs)

add_level(level)

Add a level to the discrete variable

Parameters

level – Value to add to the levels of the discrete variable

Raises

ValueError – If the level is already in the list of levels

property levels

Potential values of the discrete variable

Type

numpy.ndarray

property num_descriptors

Returns the number of descriptors

remove_level(level)

Remove a level from the discrete variable

Parameters

level – Level to remove from the discrete variable

Raises

ValueError – If the level does not exist for the discrete variable

to_dict()

Return json encoding of the variable

class summit.domain.Constraint(lhs, constraint_type='<=')

A constraint for an optimization domain

Parameters

• lhs (str) – The left hand side of a constraint equation

• constraint_type (str) – The type of constraint. Must be <, <=, ==, > or >=. Default: “<=”

Raises

ValueError –

Examples

These should be constraints in the form “lhs constraint_type constraint 0” So for example, x+y=3 should be rewritten as x+y-3=0 and therefore:

>>> domain = Domain()
>>> domain += Constraint(lhs="x+y-3", constraint_type="==")

Or x+y<0 would be:

>>> domain = Domain()
>>> domain += Constraint(lhs="x+y", constraint_type="<")

class summit.domain.ContinuousVariable(name: str, description: str, bounds: list, **kwargs)

Representation of a continuous variable

Parameters

• name (str) – The name of the variable

• description (str) – A short description of the variable

• bounds (list of float or int) – The lower and upper bounds (respectively) of the variable

• is_objective (bool, optional) – If True, this variable is an output. Defaults to False (i.e., an input variable)

• maximize (bool, optional) – If True, the output will be maximized; if False, it will be minimized. Defaults to True.

name

description

bounds

lower_bound

upper_bound

Examples

>>> var = ContinuousVariable('temperature', 'reaction temperature', [1, 100])

property bounds

Lower and upper bound of the variable

Type

numpy.ndarray

property lower_bound

lower bound of the variable

Type

float or int

property upper_bound

upper bound of the variable

Type

float or int

class summit.domain.Domain(variables=[], constraints=[])

Representation of the optimization domain

Parameters

• variables (Variable or list of Variable like objects, optional) – list of variable objects (i.e., ContinuousVariable, CategoricalVariable)

• constraints (Constraint or list of Constraint objects, optional) – list of constraints on the problem

variables

Raises

• TypeError – If variables or constraints are not lists or a single instance of the object

• ValueError – If variable names are not unique

Examples

>>> domain = Domain()
>>> domain += ContinuousVariable('temperature', 'reaction temperature', [1, 100])

get_categorical_combinations()

Get all combinations of categoricals using full factorial design

Returns

ds – A dataset containing the combinations of all categorical cvariables.

Return type

DataSet

num_continuous_dimensions(include_descriptors=False, include_outputs=False) → int

The number of continuous dimensions

Parameters

• include_descriptors (bool, optional) – If True, the number of descriptors columns are considered. Defaults to False.

• include_outputs (bool, optional) – If True include output variables in the count. Defaults to False.

Returns

num_variables – Number of variables in the domain

Return type

int

num_variables(include_outputs=False) → int

Number of variables in the domain

Parameters

include_outputs (bool, optional) – If True include output variables in the count. Defaults to False.

Returns

num_variables – Number of variables in the domain

Return type

int

to_dict()

Return a dictionary representation of the domain

to_json()

Return the a json representation of the domain

property variables

List of variables in the domain

Type

[List[Type[Variable]]]

exception summit.domain.DomainError

class summit.domain.Variable(name: str, description: str, variable_type: str, **kwargs)

A base class for variables

Parameters

• name (str) – The name of the variable

• description (str) – A short description of the variable

• is_objective (bool, optional) – If True, this variable is an output. Defaults to False (i.e., an input variable)

• maximize (bool, optional) – If True, the output will be maximized; if False, it will be minimized. Defaults to True.

• units (str, optional) – Units of the variable. Defaults to None.

name

description

property description

description of the variable

Type

str

property name

name of the variable

Type

str