pub struct WangLandau1T<Hist, Rng, Ensemble, S, Res, Energy> { /* private fields */ }
Expand description

The 1/t Wang Landau approach comes from this paper

R. E. Belardinelli and V. D. Pereyra, “Fast algorithm to calculate density of states,” Phys. Rev. E 75: 046701 (2007), DOI 10.1103/PhysRevE.75.046701

  • The original Wang Landau algorithm comes from this paper

F. Wang and D. P. Landau, “Efficient, multiple-range random walk algorithm to calculate the density of states,” Phys. Rev. Lett. 86, 2050–2053 (2001), DOI 10.1103/PhysRevLett.86.2050

Implementations§

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impl<Hist, Rng, Ensemble, S, Res, Energy> WangLandau1T<Hist, Rng, Ensemble, S, Res, Energy>

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pub fn into_inner(self) -> (Ensemble, Hist, Rng)

Returns internal ensemble, histogram and Rng

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impl<Hist, R, E, S, Res, Energy> WangLandau1T<Hist, R, E, S, Res, Energy>
where Hist: Histogram + HistogramVal<Energy>,

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pub fn is_initialized(&self) -> bool

Check if self is initialized
  • if this returns true, you can begin the WangLandau simulation
  • otherwise call one of the self.init* methods
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impl<Hist, R, E, S, Res, Energy> WangLandau1T<Hist, R, E, S, Res, Energy>

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pub fn set_initial_probability_guess( self, new_guess: Vec<f64>, new_log_f: f64 ) -> Result<Self, SetInitialError>
where Hist: Histogram,

Set the initial guess for the non-normalized probability estimate
  • new_guess your new guess for the probability estimate. Its length has to equal the number of bins of the internal histogram which is the same as the length of the old estimate which you can get by calling log_density. All contained values have to be finite
  • new_log_f: Which log_f to start at? 0.0 < log_f <= 10.0 has to be true. If you don’t know what’s best I recommand starting with log_f=1.0, the better your probability estimate is, the smaller this value can be
Note

This will reset the calculation. Meaning you will have to call one of the initializing functions like init_greedy_heuristicagain and all internal counters are reset to 0

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impl<Hist, R, E, S, Res, Energy> WangLandau1T<Hist, R, E, S, Res, Energy>
where R: Rng, E: MarkovChain<S, Res>, Energy: Clone, Hist: Histogram + HistogramVal<Energy>,

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pub fn new( log_f_threshold: f64, ensemble: E, rng: R, step_size: usize, histogram: Hist, check_refine_every: usize ) -> Result<Self, WangLandauErrors>

Create a new WangLandau simulation

IMPORTANT You have to call one of the init* functions, to create a valid state, before you can start the simulation

Parameter
  • log_f_threshold: how small should the ln(f) (see paper) become until the simulation is finished?
  • ensemble: The ensemble to explore. Current state of ensemble will be used as inital condition for the init* functions
  • step_size: The markov steps will be performed with this step size, e.g., ensemble.m_steps(step_size)
  • histogram: Provides the binning. You can either use one of the already implemented histograms, like HistU32Fast, HistU32, HistF64 etc. or implement your own by implementing the traits Histogram + HistogramVal<Energy> yourself
  • check_refine_every: how often to check, if every bin in the histogram was hit. Needs to be at least 1. Good values depend on the problem at hand, but if you are unsure, you can start with a value like 1000
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pub fn init_greedy_heuristic<F>( &mut self, energy_fn: F, step_limit: Option<u64> ) -> Result<(), WangLandauErrors>
where F: Fn(&mut E) -> Option<Energy>,

Find a valid starting Point
  • if the ensemble is already at a valid starting point, the ensemble is left unchanged (as long as your energy calculation does not change the ensemble)
  • Uses a greedy heuristik. Performs markov steps. If that brought us closer to the target interval, the step is accepted. Otherwise it is rejected
Parameter
  • step_limit: Some(val) -> val is max number of steps tried, if no valid state is found, it will return an Error. None -> will loop until either a valid state is found or forever
  • energy_fn function calculating Some(energy) of the system or rather the Parameter of which you wish to obtain the probability distribution. Has to be the same function as used for the wang landau simulation later. If there are any states, for which the calculation is invalid, None should be returned
  • steps resulting in ensembles for which energy_fn(&mut ensemble) is None will always be rejected
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pub fn init_interval_heuristik<F>( &mut self, overlap: NonZeroUsize, energy_fn: F, step_limit: Option<u64> ) -> Result<(), WangLandauErrors>
where F: Fn(&mut E) -> Option<Energy>, Hist: HistogramIntervalDistance<Energy>,

Find a valid starting Point
  • if the ensemble is already at a valid starting point, the ensemble is left unchanged (as long as your energy calculation does not change the ensemble)
  • Uses overlapping intervals. Accepts a step, if the resulting ensemble is in the same interval as before, or it is in an interval closer to the target interval
  • Take a look at the HistogramIntervalDistance trait
Parameter
  • step_limit: Some(val) -> val is max number of steps tried, if no valid state is found, it will return an Error. None -> will loop until either a valid state is found or forever
  • energy_fn function calculating Some(energy) of the system or rather the Parameter of which you wish to obtain the probability distribution. Has to be the same function as used for the wang landau simulation later. If there are any states, for which the calculation is invalid, None should be returned
  • steps resulting in ensembles for which energy_fn(&mut ensemble) is None will always be rejected
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pub fn init_mixed_heuristik<F, U>( &mut self, overlap: NonZeroUsize, mid: U, energy_fn: F, step_limit: Option<u64> ) -> Result<(), WangLandauErrors>
where F: Fn(&mut E) -> Option<Energy>, Hist: HistogramIntervalDistance<Energy>, U: One + Bounded + WrappingAdd + Eq + PartialOrd,

Find a valid starting Point
  • if the ensemble is already at a valid starting point, the ensemble is left unchanged (as long as your energy calculation does not change the ensemble)
  • overlap - see HistogramIntervalDistance trait Should be greater than 0 and smaller than the number of bins in your histogram. E.g. overlap = 3 if you have 200 bins
  • mid - should be something like 128u8, 0i8 or 0i16. It is very unlikely that using a type with more than 16 bit makes sense for mid
  • step_limit: Some(val) -> val is max number of steps tried, if no valid state is found, it will return an Error. None -> will loop until either a valid state is found or forever
  • alternates between greedy and interval heuristik everytime a wrapping counter passes mid or U::min_value()
  • I recommend using this heuristik, if you do not know which one to use
Parameter
  • energy_fn function calculating Some(energy) of the system or rather the Parameter of which you wish to obtain the probability distribution. Has to be the same function as used for the wang landau simulation later. If there are any states, for which the calculation is invalid, None should be returned
  • steps resulting in ensembles for which energy_fn(&mut ensemble) is None will always be rejected
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pub fn wang_landau_step<F>(&mut self, energy_fn: F)
where F: Fn(&E) -> Option<Energy>,

Wang Landau Step
  • performs a single Wang Landau step
Parameter
  • energy_fn function calculating Some(energy) of the system or rather the Parameter of which you wish to obtain the probability distribution. If there are any states, for which the calculation is invalid, None should be returned
  • steps resulting in ensembles for which energy_fn(&mut ensemble) is None will always be rejected
Important
  • You have to call one of the self.init* functions before calling this one - will panic otherwise
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pub unsafe fn wang_landau_step_unsafe<F>(&mut self, energy_fn: F)
where F: FnMut(&mut E) -> Option<Energy>,

Wang Landau Step
  • if possible, use self.wang_landau_step() instead - it is safer
  • performs a single Wang Landau step
Parameter
  • energy_fn function calculating Some(energy) of the system or rather the Parameter of which you wish to obtain the probability distribution. If there are any states, for which the calculation is invalid, None should be returned
  • steps resulting in ensembles for which energy_fn(&mut ensemble) is None will always be rejected
Safety
  • You have to call one of the self.init* functions before calling this one - will panic otherwise
  • unsafe, because you have to make sure, that the energy_fn function does not change the state of the ensemble in such a way, that the result of energy_fn changes when called again. Maybe do cleanup at the beginning of the energy function?
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pub fn wang_landau_step_acc<F>(&mut self, energy_fn: F)
where F: FnMut(&E, &S, &mut Energy),

Wang Landau Step
  • performs a single Wang Landau step
Parameter
  • energy_fn function calculating the energy of the system on the fly
  • steps resulting in invalid ensembles are not allowed!
Important
  • You have to call one of the self.init* functions before calling this one - will panic otherwise
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pub fn wang_landau_convergence<F>(&mut self, energy_fn: F)
where F: Fn(&E) -> Option<Energy>,

Wang Landau
  • perform Wang Landau simulation
  • calls self.wang_landau_step(energy_fn, valid_ensemble) until self.is_finished()
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pub fn wang_landau_convergence_acc<F>(&mut self, energy_fn: F)
where F: FnMut(&E, &S, &mut Energy),

Wang Landau - efficient energy calculation
  • perform Wang Landau simulation
  • calls self.wang_landau_step_acc(energy_fn, valid_ensemble) until self.is_finished()
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pub unsafe fn wang_landau_convergence_unsafe<F>(&mut self, energy_fn: F)
where F: FnMut(&mut E) -> Option<Energy>,

Wang Landau
  • if possible, use self.wang_landau_convergence() instead - it is safer
  • perform Wang Landau simulation
  • calls self.wang_landau_step_unsafe(energy_fn, valid_ensemble) until self.is_finished()
Safety
  • You have mutable access to your ensemble, which is why this function is unsafe. If you do anything, which changes the future outcome of the energy function, the results will be wrong! I use the unsafe keyword here to force the user to acknowledge that.
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pub fn wang_landau_while<F, W>(&mut self, energy_fn: F, condition: W)
where F: Fn(&E) -> Option<Energy>, W: FnMut(&Self) -> bool,

Wang Landau
  • perform Wang Landau simulation
  • calls self.wang_landau_step(energy_fn) until self.is_finished() or condition(&self) is false
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pub fn wang_landau_while_acc<F, W>(&mut self, energy_fn: F, condition: W)
where F: FnMut(&E, &S, &mut Energy), W: FnMut(&Self) -> bool,

Wang Landau
  • perform Wang Landau simulation
  • calls self.wang_landau_step(energy_fn) until self.is_finished() or condition(&self) is false
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pub unsafe fn wang_landau_while_unsafe<F, W>( &mut self, energy_fn: F, condition: W )
where F: FnMut(&mut E) -> Option<Energy>, W: FnMut(&Self) -> bool,

Wang Landau
  • if possible, use self.wang_landau_while() instead - it is safer
  • perform Wang Landau simulation
  • calls self.wang_landau_step(energy_fn) until self.is_finished() or condition(&self) is false
Safety
  • You have mutable access to your ensemble, which is why this function is unsafe. If you do anything, which changes the future outcome of the energy function, the results will be wrong! I use the unsafe keyword here to force the user to acknowledge that

Trait Implementations§

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impl<Hist: Clone, Rng: Clone, Ensemble: Clone, S: Clone, Res: Clone, Energy: Clone> Clone for WangLandau1T<Hist, Rng, Ensemble, S, Res, Energy>

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fn clone(&self) -> WangLandau1T<Hist, Rng, Ensemble, S, Res, Energy>

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<Hist: Debug, Rng: Debug, Ensemble: Debug, S: Debug, Res: Debug, Energy: Debug> Debug for WangLandau1T<Hist, Rng, Ensemble, S, Res, Energy>

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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, Hist, Rng, Ensemble, S, Res, Energy> Deserialize<'de> for WangLandau1T<Hist, Rng, Ensemble, S, Res, Energy>
where Hist: Deserialize<'de>, Rng: Deserialize<'de>, Ensemble: Deserialize<'de>, S: Deserialize<'de>, Energy: Deserialize<'de>,

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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<Hist, R, E, S, Res, Energy> GlueAble<Hist> for WangLandau1T<Hist, R, E, S, Res, Energy>
where Hist: Clone,

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fn push_glue_entry_ignoring( &self, job: &mut GlueJob<Hist>, ignore_idx: &[usize] )

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fn push_glue_entry(&self, job: &mut GlueJob<H>)

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impl<Hist, Rng, Ensemble, S, Res, Energy> Serialize for WangLandau1T<Hist, Rng, Ensemble, S, Res, Energy>
where Hist: Serialize, Rng: Serialize, Ensemble: Serialize, S: Serialize, Energy: Serialize,

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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
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impl<Hist, R, E, S, Res, Energy> TryFrom<WangLandau1T<Hist, R, E, S, Res, Energy>> for EntropicSampling<Hist, R, E, S, Res, Energy>
where Hist: Histogram, R: Rng,

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type Error = EntropicErrors

The type returned in the event of a conversion error.
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fn try_from( wl: WangLandau1T<Hist, R, E, S, Res, Energy> ) -> Result<Self, Self::Error>

Performs the conversion.
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impl<Hist, R, E, S, Res, Energy> WangLandau for WangLandau1T<Hist, R, E, S, Res, Energy>

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fn log_f(&self) -> f64

get current value of log_f
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fn log_f_threshold(&self) -> f64

returns currently set threshold for log_f Read more
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fn set_log_f_threshold( &mut self, log_f_threshold: f64 ) -> Result<f64, WangLandauErrors>

Try to set the threshold. Read more
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fn log_density(&self) -> &Vec<f64>

Current (non normalized) estimate of ln(P(E)) Read more
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fn write_log<W: Write>(&self, writer: W) -> Result<(), Error>

Writes Information about the simulation to a file. E.g. How many steps were performed.
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fn mode(&self) -> WangLandauMode

Returns current wang landau mode Read more
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fn step_counter(&self) -> usize

Counter Read more
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fn total_steps_rejected(&self) -> usize

How many steps were rejected until now? Read more
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fn total_steps_accepted(&self) -> usize

How many steps were accepted until now? Read more
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fn is_finished(&self) -> bool

Checks wang landau threshold Read more
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fn log_density_base10(&self) -> Vec<f64>

Current (non normalized) estimate of log10(P(E)) Read more
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fn log_density_base(&self, base: f64) -> Vec<f64>

Current (non normalized) estimate of log_base(P(E)) Read more
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fn steps_total(&self) -> usize

Counter Read more
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fn fraction_accepted_total(&self) -> f64

Calculate, which fraction of steps were accepted Read more
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fn fraction_rejected_total(&self) -> f64

Calculate, which fraction of steps were rejected Read more
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impl<Hist, R, E, S, Res, Energy> WangLandauEnergy<Energy> for WangLandau1T<Hist, R, E, S, Res, Energy>

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fn energy(&self) -> Option<&Energy>

returns the last accepted Energy calculated None if no energy was calculated yet
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impl<Hist, R, E, S, Res, Energy> WangLandauEnsemble<E> for WangLandau1T<Hist, R, E, S, Res, Energy>

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fn ensemble(&self) -> &E

return reference to current state of ensemble
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unsafe fn ensemble_mut(&mut self) -> &mut E

mutable reference to current state Read more
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impl<Hist, R, E, S, Res, Energy> WangLandauHist<Hist> for WangLandau1T<Hist, R, E, S, Res, Energy>

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fn hist(&self) -> &Hist

returns current histogram Read more

Auto Trait Implementations§

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impl<Hist, Rng, Ensemble, S, Res, Energy> RefUnwindSafe for WangLandau1T<Hist, Rng, Ensemble, S, Res, Energy>
where Energy: RefUnwindSafe, Ensemble: RefUnwindSafe, Hist: RefUnwindSafe, Res: RefUnwindSafe, Rng: RefUnwindSafe, S: RefUnwindSafe,

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impl<Hist, Rng, Ensemble, S, Res, Energy> Send for WangLandau1T<Hist, Rng, Ensemble, S, Res, Energy>
where Energy: Send, Ensemble: Send, Hist: Send, Res: Send, Rng: Send, S: Send,

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impl<Hist, Rng, Ensemble, S, Res, Energy> Sync for WangLandau1T<Hist, Rng, Ensemble, S, Res, Energy>
where Energy: Sync, Ensemble: Sync, Hist: Sync, Res: Sync, Rng: Sync, S: Sync,

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impl<Hist, Rng, Ensemble, S, Res, Energy> Unpin for WangLandau1T<Hist, Rng, Ensemble, S, Res, Energy>
where Energy: Unpin, Ensemble: Unpin, Hist: Unpin, Res: Unpin, Rng: Unpin, S: Unpin,

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impl<Hist, Rng, Ensemble, S, Res, Energy> UnwindSafe for WangLandau1T<Hist, Rng, Ensemble, S, Res, Energy>
where Energy: UnwindSafe, Ensemble: UnwindSafe, Hist: UnwindSafe, Res: UnwindSafe, Rng: UnwindSafe, S: UnwindSafe,

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

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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<S, T> Cast<T> for S
where T: Conv<S>,

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fn cast(self) -> T

Cast from Self to T Read more
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fn try_cast(self) -> Result<T, Error>

Try converting from Self to T Read more
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impl<S, T> CastApprox<T> for S
where T: ConvApprox<S>,

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fn try_cast_approx(self) -> Result<T, Error>

Try approximate conversion from Self to T Read more
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fn cast_approx(self) -> T

Cast approximately from Self to T Read more
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impl<S, T> CastFloat<T> for S
where T: ConvFloat<S>,

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fn cast_trunc(self) -> T

Cast to integer, truncating Read more
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fn cast_nearest(self) -> T

Cast to the nearest integer Read more
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Cast the floor to an integer Read more
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Cast the ceiling to an integer Read more
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fn try_cast_trunc(self) -> Result<T, Error>

Try converting to integer with truncation Read more
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fn try_cast_nearest(self) -> Result<T, Error>

Try converting to the nearest integer Read more
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fn try_cast_floor(self) -> Result<T, Error>

Try converting the floor to an integer Read more
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fn try_cast_ceil(self) -> Result<T, Error>

Try convert the ceiling to an integer 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<U> 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> Pointable for T

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const ALIGN: usize = _

The alignment of pointer.
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type Init = T

The type for initializers.
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unsafe fn init(init: <T as Pointable>::Init) -> usize

Initializes a with the given initializer. Read more
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unsafe fn deref<'a>(ptr: usize) -> &'a T

Dereferences the given pointer. Read more
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unsafe fn deref_mut<'a>(ptr: usize) -> &'a mut T

Mutably dereferences the given pointer. Read more
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unsafe fn drop(ptr: usize)

Drops the object pointed to by the given pointer. Read more
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impl<T> ToOwned for T
where T: Clone,

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type Owned = T

The resulting type after obtaining ownership.
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fn to_owned(&self) -> T

Creates owned data from borrowed data, usually by cloning. Read more
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fn clone_into(&self, target: &mut T)

Uses borrowed data to replace owned data, usually by cloning. Read more
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impl<T, U> TryFrom<U> for T
where U: Into<T>,

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type Error = Infallible

The type returned in the event of a conversion error.
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fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>

Performs the conversion.
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impl<T, U> TryInto<U> for T
where U: TryFrom<T>,

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type Error = <U as TryFrom<T>>::Error

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fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

Performs the conversion.
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impl<V, T> VZip<V> for T
where V: MultiLane<T>,

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fn vzip(self) -> V

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impl<T> DeserializeOwned for T
where T: for<'de> Deserialize<'de>,

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impl<A, E, Hist, Energy> WangLandauEEH<E, Hist, Energy> for A
where A: WangLandauEnergy<Energy> + WangLandauEnsemble<E> + WangLandauHist<Hist>,