(* Tests *) (* [[file:../nuclei.org::*Tests][Tests:1]] *) open Common open Particles open Alcotest let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test" let test_xyz molecule length repulsion charge core = let xyz = Nuclei.of_xyz_file (wd^Filename.dir_sep^molecule^".xyz") in check int "length" length (Array.length xyz); check (float 1.e-4) "repulsion" repulsion (Nuclei.repulsion xyz); check int "charge" charge (Charge.to_int @@ Nuclei.charge xyz); check int "small_core" core (Nuclei.small_core xyz); () let tests = [ "caffeine", `Quick, (fun () -> test_xyz "caffeine" 24 917.0684 102 28); "water", `Quick, (fun () -> test_xyz "water" 3 9.19497 10 2); ] (* Tests:1 ends here *)