mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-22 05:02:15 +02:00
36 lines
1.0 KiB
OCaml
36 lines
1.0 KiB
OCaml
open Core.Std ;;
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open Qptypes ;;
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let test_molecule () =
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let xyz =
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"
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H 1.0 0.54386314 0.00000000 -3.78645152
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O 8.0 1.65102147 0.00000000 -2.35602344
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H 1.0 0.54386314 0.00000000 -0.92559535
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"
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in
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try ignore (Molecule.of_xyz_string xyz 1 (Strictly_positive_int.of_int 1))
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with
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| Molecule.MultiplicityError _ -> print_string "OK\n"
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;
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print_string "---\n";
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let m = Molecule.of_xyz_string xyz 0 (Strictly_positive_int.of_int 1)
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in print_endline (Molecule.name m) ;
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let m = Molecule.of_xyz_string xyz 1 (Strictly_positive_int.of_int 2)
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in print_endline (Molecule.name m) ;
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let xyz =
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"
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H 0.54386314 0.00000000 -3.78645152
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O 1.65102147 0.00000000 -2.35602344
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H 0.54386314 0.00000000 -0.92559535
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"
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in
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let m = Molecule.of_xyz_string xyz (-2) (Strictly_positive_int.of_int 1)
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in print_endline (Molecule.name m) ;
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print_string (Molecule.to_string m);
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;;
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test_molecule ();;
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