pub struct UffAtomParams {
pub label: &'static str,
pub element: u8,
pub r1: f64,
pub theta0: f64,
pub x1: f64,
pub d1: f64,
pub zeta: f64,
pub z_star: f64,
pub chi: f64,
pub v_tors: f64,
}Expand description
UFF atom type parameters. Source: Rappé, A. K. et al. “UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations.” J. Am. Chem. Soc. 114 (1992): 10024–10035. Table 1.
Fields§
§label: &'static str§element: u8§r1: f64§theta0: f64§x1: f64§d1: f64§zeta: f64§z_star: f64§chi: f64§v_tors: f64Trait Implementations§
Source§impl Clone for UffAtomParams
impl Clone for UffAtomParams
Source§fn clone(&self) -> UffAtomParams
fn clone(&self) -> UffAtomParams
Returns a duplicate of the value. Read more
1.0.0 · Source§fn clone_from(&mut self, source: &Self)
fn clone_from(&mut self, source: &Self)
Performs copy-assignment from
source. Read moreAuto Trait Implementations§
impl Freeze for UffAtomParams
impl RefUnwindSafe for UffAtomParams
impl Send for UffAtomParams
impl Sync for UffAtomParams
impl Unpin for UffAtomParams
impl UnsafeUnpin for UffAtomParams
impl UnwindSafe for UffAtomParams
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impl<T> BorrowMut<T> for Twhere
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Mutably borrows from an owned value. Read more
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Source§impl<SS, SP> SupersetOf<SS> for SPwhere
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Checks if
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Use with care! Same as
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fn from_subset(element: &SS) -> SP
The inclusion map: converts
self to the equivalent element of its superset.