scine_chemoton.reaction_rules.element_rules

Classes

ElementBaseRule(base_element, other_elements)	A rule that defines reactivity simply based on element combinations
ElementRuleSet(kwargs[, rule_type])	A dictionary holding elements as keys and either multiple or a single element as values.
SimpleElementCombinationRule(base_element, ...)	A rule that defines possible combinations of elements.

class scine_chemoton.reaction_rules.element_rules.ElementBaseRule(base_element, other_elements)

A rule that defines reactivity simply based on element combinations

Parameters:

base_elementstr

The element that is the base of the rule

other_elementsUnion[List[str], str]

The other elements that are allowed to be combined with the base element

property name: str

abstract rule_applies(element_1, element_2)

If the rule applies for the two given elements

Return type:

bool

class scine_chemoton.reaction_rules.element_rules.ElementRuleSet(kwargs, rule_type=<class 'scine_chemoton.reaction_rules.element_rules.SimpleElementCombinationRule'>)

A dictionary holding elements as keys and either multiple or a single element as values. All keys and values are checked for valid element types.

clear() → None.  Remove all items from D.

copy()

classmethod fromkeys(iterable, value=None)

get(k[, d]) → D[k] if k in D, else d.  d defaults to None.

items() → a set-like object providing a view on D's items

keys() → a set-like object providing a view on D's keys

pop(k[, d]) → v, remove specified key and return the corresponding value.

If key is not found, d is returned if given, otherwise KeyError is raised.

popitem() → (k, v), remove and return some (key, value) pair

as a 2-tuple; but raise KeyError if D is empty.

setdefault(k[, d]) → D.get(k,d), also set D[k]=d if k not in D

update([E, ]**F) → None.  Update D from mapping/iterable E and F.

If E present and has a .keys() method, does: for k in E: D[k] = E[k] If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v In either case, this is followed by: for k, v in F.items(): D[k] = v

values() → an object providing a view on D's values

class scine_chemoton.reaction_rules.element_rules.SimpleElementCombinationRule(base_element, other_elements)

A rule that defines possible combinations of elements.

Parameters:

base_elementstr

The element that is the base of the rule

other_elementsUnion[List[str], str]

The other elements that are allowed to be combined with the base element

property name: str

rule_applies(element_1, element_2)

If the rule applies for the two given elements

Return type:

bool