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AmberEnergyFrame

oxiphysics_io::amber::types

Struct AmberEnergyFrame 

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pub struct AmberEnergyFrame {
    pub step: u64,
    pub time_ps: f64,
    pub temp_k: f64,
    pub e_tot: f64,
    pub e_kin: f64,
    pub e_pot: f64,
}
Expand description

A parsed energy term line from an AMBER output or mdout file.

Lines typically look like:

 NSTEP =       50  TIME(PS) =  0.050000  TEMP(K) =  300.1  PRESS =     0.0
 Etot   =   -1234.56  EKtot   =    456.78  EPtot   =   -1691.34

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§step: u64

Simulation step number.

§time_ps: f64

Simulation time in picoseconds.

§temp_k: f64

Temperature in Kelvin.

§e_tot: f64

Total energy (kcal mol⁻¹).

§e_kin: f64

Kinetic energy (kcal mol⁻¹).

§e_pot: f64

Potential energy (kcal mol⁻¹).

Trait Implementations§

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impl Clone for AmberEnergyFrame

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fn clone(&self) -> AmberEnergyFrame

Returns a duplicate of the value. Read more
1.0.0 (const: unstable) · Source§

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

Performs copy-assignment from source. Read more
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impl Debug for AmberEnergyFrame

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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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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, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)
Performs copy-assignment from self to dest. 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> Same for T

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type Output = T

Should always be Self
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impl<SS, SP> SupersetOf<SS> for SP
where SS: SubsetOf<SP>,

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fn to_subset(&self) -> Option<SS>

The inverse inclusion map: attempts to construct self from the equivalent element of its superset. Read more
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fn is_in_subset(&self) -> bool

Checks if self is actually part of its subset T (and can be converted to it).
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fn to_subset_unchecked(&self) -> SS

Use with care! Same as self.to_subset but without any property checks. Always succeeds.
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fn from_subset(element: &SS) -> SP

The inclusion map: converts self to the equivalent element of its superset.
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type Owned = T

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

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fn clone_into(&self, target: &mut T)

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impl<T, U> TryFrom<U> for 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
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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.