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QCaml/particles/test/nuclei.ml
2021-01-01 16:39:33 +01:00

24 lines
729 B
OCaml

(* Tests *)
(* [[file:~/QCaml/particles/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 *)