Crate gchemol_geometry
source ·Expand description
Example
ⓘ
use gchemol::geom::Superpose;
use gchemol::Molecule;
use gchemol::prelude::*;
// load test molecules
let mol1 = Molecule::from_file("tests/files/alignment/reference.mol2").unwrap();
let mol2 = Molecule::from_file("tests/files/alignment/candidate.mol2").unwrap();
// take the first 5 atoms for superposition
let reference: Vec<_> = mol1.positions().take(5).collect();
let candidate: Vec<_> = mol2.positions().take(5).collect();
// align the candidate onto the reference
let sp = Superpose::new(&candidate).onto(&reference, None);
// apply superposition to all atoms
let superimposed_structure = sp.apply(&candidate);
// apply translation only
let translated_structure = sp.apply_translation(&candidate);
Modules
Structs
AlignmentDeprecated
Alignment of candidate structure onto the reference
Superpose of candidate structure onto the reference
The result of alignment defining how to superimpose.
Enums
Functions
Return Cartesian distance between two points in 3D space.
Return the weighted geometric center
Type Definitions
Three-dimensional Cartesian coordinates
Alias name of
Superpose