// imports // [[file:~/Workspace/Programming/gchemol-rs/gchemol-readwrite/gchemol-readwrite.note::*imports][imports:1]] use gchemol_core::Molecule; use gchemol_readwrite::prelude::*; use gchemol_readwrite::read_all; use gut::prelude::*; // imports:1 ends here // tests // [[file:~/Workspace/Programming/gchemol-rs/gchemol-readwrite/gchemol-readwrite.note::*tests][tests:1]] #[test] fn test_formats_cif() { let f = "tests/files/cif/babel.cif"; let mols = read_all(f).expect("babel.cif"); assert_eq!(mols.len(), 1); assert_eq!(mols[0].natoms(), 34); let f = "tests/files/cif/MS-MOR.cif"; let mols = read_all(f).expect("MS-MOR.cif"); assert_eq!(mols.len(), 1); assert_eq!(mols[0].natoms(), 144); let f = "tests/files/cif/IZA-LTL.cif"; let mols = read_all(f).expect("cif IZA"); assert_eq!(mols.len(), 1); assert_eq!(mols[0].natoms(), 8); let f = "tests/files/cif/ccdc.cif"; let mols = read_all(f).expect("cif ccdc"); assert_eq!(mols.len(), 1); assert_eq!(mols[0].natoms(), 41); let f = "tests/files/cif/quinone.cif"; let mols = read_all(f).expect("cif quinone"); assert_eq!(mols.len(), 1); assert_eq!(mols[0].natoms(), 16); let f = "tests/files/cif/multi.cif"; let mols = read_all(f).expect("cif multi Rh"); assert_eq!(mols.len(), 10); assert_eq!(mols[0].natoms(), 32); } // tests:1 ends here