Struct pdbtbx::AtomicRadius

pub struct AtomicRadius {
    pub unbound: Option<f64>,
    pub van_der_waals: Option<f64>,
    pub covalent_single: f64,
    pub covalent_double: Option<f64>,
    pub covalent_triple: Option<f64>,
}

Hold all atomic radii for a single element. So that in the code it is obvious which radius you use. All values are in Å (10e-10 m or 0.1 nm).

Fields

unbound: Option<f64>

Gets the atomic radius (defined up until ‘Cm’ 96) in Å. Source: Martin Rahm, Roald Hoffmann, and N. W. Ashcroft. Atomic and Ionic Radii of Elements 1-96. Chemistry - A European Journal, 22(41):14625–14632, oct 2016. http://doi.org/10.1002/chem.201602949. Updated to the corrigendum: https://doi.org/10.1002/chem.201700610

van_der_waals: Option<f64>

Gets the van der Waals radius (defined up until ‘Es’ 99 excluding 62, 84-88) in Å. Source: Alvarez, S. (2013). A cartography of the van der Waals territories. Dalton Transactions, 42(24), 8617. https://doi.org/10.1039/c3dt50599e

covalent_single: f64

Gets the single covalently bonded atom radius (defined for all elements (<=118)) in Å. Source: P. Pyykkö; M. Atsumi (2009). “Molecular Single-Bond Covalent Radii for Elements 1-118”. Chemistry: A European Journal. 15 (1): 186–197. http://doi.org/10.1002/chem.200800987

covalent_double: Option<f64>

Gets the double covalently bonded atom radius (defined for the elements 3-112) in Å. Source: P. Pyykkö; M. Atsumi (2009). “Molecular Double-Bond Covalent Radii for Elements Li–E112”. Chemistry: A European Journal. 15 (46): 12770–12779. http://doi.org/10.1002/chem.200901472

covalent_triple: Option<f64>

Gets the double covalently bonded atom radius (defined for all applicable elements (<=112)) in Å. Source: P. Pyykkö; S. Riedel; M. Patzschke (2005). “Triple-Bond Covalent Radii”. Chemistry: A European Journal. 11 (12): 3511–3520. http://doi.org/10.1002/chem.200401299

Trait Implementations

impl Debug for AtomicRadius

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

Formats the value using the given formatter.