2020-10-09 09:47:57 +02:00
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open Common
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open Particles
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2020-09-26 12:02:53 +02:00
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open Alcotest
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2020-10-09 09:47:57 +02:00
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let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test"
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2020-09-26 12:02:53 +02:00
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let test_xyz molecule length repulsion charge core =
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let xyz = Nuclei.of_xyz_file (wd^Filename.dir_sep^molecule^".xyz") in
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check int "length" length (Array.length xyz);
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check (float 1.e-4) "repulsion" repulsion (Nuclei.repulsion xyz);
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check int "charge" charge (Charge.to_int @@ Nuclei.charge xyz);
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check int "small_core" core (Nuclei.small_core xyz);
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()
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let tests = [
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"caffeine", `Quick, (fun () -> test_xyz "caffeine" 24 917.0684 102 28);
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"water", `Quick, (fun () -> test_xyz "water" 3 9.19497 10 2);
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]
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