Dataset

wham::histogram

Struct Dataset 

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pub struct Dataset {
    pub num_windows: usize,
    pub num_bins: usize,
    pub dimens_lengths: Vec<usize>,
    pub kT: f64,
    pub histograms: Vec<Histogram>,
    pub cyclic: bool,
    pub weights: Vec<f64>,
    /* private fields */
}

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§num_windows: usize§num_bins: usize§dimens_lengths: Vec<usize>§kT: f64§histograms: Vec<Histogram>§cyclic: bool§weights: Vec<f64>

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impl Dataset

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pub fn new( num_bins: usize, dimens_lengths: Vec<usize>, bin_width: Vec<f64>, hist_min: Vec<f64>, hist_max: Vec<f64>, bias_pos: Vec<f64>, bias_fc: Vec<f64>, kT: f64, histograms: Vec<Histogram>, cyclic: bool, ) -> Dataset

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pub fn new_weighted(ds: Dataset, weights: Vec<f64>) -> Dataset

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pub fn get_weighted_bin_count(&self, bin: usize) -> f64

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pub fn get_coords_for_bin(&self, bin: usize) -> Vec<f64>

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pub fn get_bias(&self, bin: usize, window: usize) -> f64

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impl Clone for Dataset

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fn clone(&self) -> Dataset

Returns a duplicate 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 Dataset

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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 Display for Dataset

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

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where T: ?Sized,

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fn borrow(&self) -> &T

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impl<T> BorrowMut<T> for T
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fn borrow_mut(&mut self) -> &mut T

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impl<T> CloneToUninit for T
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unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)
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fn into(self) -> U

Calls U::from(self).

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type Init = T

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type Owned = T

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type Error = Infallible

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