Struct IntervalSimStats

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pub struct IntervalSimStats {
    pub sim_progress: SimProgress,
    pub interval_sim_type: SimulationType,
    pub rejected_steps: u64,
    pub accepted_steps: u64,
    pub replica_exchanges: Option<u64>,
    pub proposed_replica_exchanges: Option<u64>,
    pub merged_over_walkers: NonZeroUsize,
}

Expand description

Statistics of one interval, used to gauge how well the simulation works etc.

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§sim_progress: SimProgress

the progress of the Interval

§interval_sim_type: SimulationType

Which type of simulation did the interval come from

§rejected_steps: u64

How many steps were rejected in total in the interval

§accepted_steps: u64

How many steps were accepted in total in the interval

§replica_exchanges: Option<u64>

How many replica exchanges were performed? None for Simulations that don’t do replica exchanges

§proposed_replica_exchanges: Option<u64>

How many replica exchanges were proposed? None for simulations that do not perform replica exchanges

§merged_over_walkers: NonZeroUsize

The number of walkers used to generate this sim. In Replica exchange sims you can have more than one walker per interval, which is where this comes from

Implementations§

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impl IntervalSimStats

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pub fn write<W: Write>(&self, writer: W) -> Result<()>

§Write Stats to file

Use this function to output the simulation statistics of an interval to a file.

Every line will be preceded by an ‘#’ to mark it as comment

§Contained information

Simulation type
Progress
How many walkers were used for this interval?
Rejection/Acceptance rate
If applicable: Number of replica exchanges and acceptance rate of replica exchanges

Trait Implementations§

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impl Clone for IntervalSimStats

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fn clone(&self) -> IntervalSimStats

Returns a copy of the value. Read more

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

Performs copy-assignment from source. Read more

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impl Debug for IntervalSimStats

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

Formats the value using the given formatter. Read more

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impl<'de> Deserialize<'de> for IntervalSimStats

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fn deserialize<D>(deserializer: D) -> Result<Self, D::Error>
where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer. Read more

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impl Serialize for IntervalSimStats

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fn serialize<S>(&self, serializer: S) -> Result<S::Ok, S::Error>
where S: Serializer,

Serialize this value into the given Serde serializer. Read more

Auto Trait Implementations§

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impl UnwindSafe for IntervalSimStats

Blanket Implementations§

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impl<T> Any for T
where T: 'static + ?Sized,

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fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

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impl<T> Borrow<T> for T
where T: ?Sized,

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fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

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impl<T> BorrowMut<T> for T
where T: ?Sized,

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fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more

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impl<T> CloneToUninit for T
where T: Clone,

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unsafe fn clone_to_uninit(&self, dst: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)

Performs copy-assignment from self to dst. Read more

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impl<T> From<T> for T

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fn from(t: T) -> T

Returns the argument unchanged.

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impl<T, U> Into for T
where U: From<T>,

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fn into(self) -> U

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

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impl<T> IntoEither for T

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fn into_either(self, into_left: bool) -> Either<Self, Self>

Converts self into a Left variant of Either<Self, Self> if into_left is true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more

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fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
where F: FnOnce(&Self) -> bool,

Converts self into a Left variant of Either<Self, Self> if into_left(&self) returns true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more

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