mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
45 lines
1.2 KiB
OCaml
45 lines
1.2 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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print_string "---\n";
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begin
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try (
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ignore (Molecule.of_xyz_string xyz ~multiplicity:(Multiplicity.of_int 2)) ;
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print_string "Failed in MultiplicityError\n" )
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with
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| Molecule.MultiplicityError _ -> print_string "MultiplicityError OK\n"
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end ;
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print_string "---\n";
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let m = Molecule.of_xyz_string xyz
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in print_endline (Molecule.name m) ;
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let m = Molecule.of_xyz_string xyz ~charge:1 ~multiplicity:(Multiplicity.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 ~charge:(-2)
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in print_endline (Molecule.name m) ;
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print_endline (Molecule.to_string m);
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print_string "---------\n";
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let m = Molecule.of_xyz_file "c2h6.xyz" in
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print_string (Molecule.to_string m);
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;;
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test_molecule ();;
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