Struct XtbMolecule 

pub struct XtbMolecule { /* private fields */ }

Molecular structure data

Implementations

impl XtbMolecule

pub fn create<'a>( env: &XtbEnvironment, attyp: &[i32], coord: &[f64], charge: f64, uhf: i32, lattice: impl Into<Option<&'a [f64; 9]>>, periodic: impl Into<Option<&'a [bool; 3]>>, ) -> Result<Self>

Create new molecular structure data (quantities in Bohr). The molecular structure data object has a fixed number of atoms and immutable atomic identifiers.

pub fn update( &self, env: &XtbEnvironment, coord: &[f64], lattice: Option<&[f64; 9]>, ) -> Result<()>

Update coordinates and lattice parameters (quantities in Bohr)

Trait Implementations

impl Drop for XtbMolecule

fn drop(&mut self)

Executes the destructor for this type.