Enum Bound

pub enum Bound {
    Log,
    Int,
    VecSimple,
    VecSmallFrags,
    CoverNoSort,
    CoverSort,
    CliqueBudget,
}

Type of upper bound on the “savings” possible from an assembly state.

Variants

Log

The shortest number of joining operations to create a molecule with |E| bonds is log_2(|E|), i.e., if it is possible to always join the largest fragment with itself to produce the molecule. Thus, an upper bound on a state’s savings is [#fragment bonds] - log_2([#fragment bonds]); see Jirasek et al. (2024).

Int

An improvement over Log that also uses the size of the “largest duplicatable subgraph” for this state in an integer addition chain; see Seet et al. (2024).

VecSimple

Uses the types of bonds in the molecule to bound the number of assembly steps remaining. The first time a unique bond type is added to the graph, it could not have been part of a duplicate since that bond type has not been used yet. Thus the number of unique bond types gives information on how many more joins are required.

VecSmallFrags

Considers the fragments of size two in the current fragmentation. In the remaining top-down process, such fragments will require one step to remove if there is a duplicate set of two bonds in the graph. Otherwise, they will require two steps.

CoverNoSort

A weighted independent set cover provides a bound on the size of a max. weight clique in the compatibility graph. Uses a greedy algorithm to construct such a cover and obtain a bound. See Lamm et al. (2019) for the definition of a cover. (Note that they solve the equivalent weighted independent set problem and thus use a clique cover instead.)

CoverSort

Like CoverNoSort, buts sorts the vertices of the compatibility graph by degree before creating the greedy independent set cover.

CliqueBudget

Uses the compatibility graph to determine the largest duplicatable subraphs remaining in each fragment. Uses this to bound the best possible savings obtainable for each fragment.

Trait Implementations

impl Clone for Bound

fn clone(&self) -> Bound

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for Bound

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Ord for Bound

fn cmp(&self, other: &Bound) -> Ordering

This method returns an Ordering between self and other.

fn max(self, other: Self) -> Self

where Self: Sized,

Compares and returns the maximum of two values.

fn min(self, other: Self) -> Self

where Self: Sized,

Compares and returns the minimum of two values.

fn clamp(self, min: Self, max: Self) -> Self

where Self: Sized,

Restrict a value to a certain interval.

impl PartialEq for Bound

fn eq(&self, other: &Bound) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl PartialOrd for Bound

fn partial_cmp(&self, other: &Bound) -> Option<Ordering>

This method returns an ordering between self and other values if one exists.

fn lt(&self, other: &Rhs) -> bool

Tests less than (for self and other) and is used by the < operator.

fn le(&self, other: &Rhs) -> bool

Tests less than or equal to (for self and other) and is used by the <= operator.

fn gt(&self, other: &Rhs) -> bool

Tests greater than (for self and other) and is used by the > operator.

fn ge(&self, other: &Rhs) -> bool

Tests greater than or equal to (for self and other) and is used by the >= operator.

impl ValueEnum for Bound

fn value_variants<'a>() -> &'a [Self]

All possible argument values, in display order.

fn to_possible_value<'a>(&self) -> Option<PossibleValue>

The canonical argument value.

fn from_str(input: &str, ignore_case: bool) -> Result<Self, String>

Parse an argument into Self.

impl Copy for Bound

impl Eq for Bound

impl StructuralPartialEq for Bound