mirror of https://gitlab.com/scemama/QCaml.git
45 lines
1.2 KiB
OCaml
45 lines
1.2 KiB
OCaml
let basis_file : string option ref = ref None
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let coord_file : string option ref = ref None
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let speclist = [
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( "-b" , Arg.String (fun x -> basis_file := Some x) ,
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"File containing the atomic basis set.") ;
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( "-c" , Arg.String (fun x -> coord_file := Some x) ,
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"File containing the nuclear coordinates.") ;
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]
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let run ~coord ~basis =
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let coord_file =
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match coord with
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| None -> raise (Invalid_argument "Coordinate file should be specified")
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| Some x -> x
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and basis_file =
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match basis with
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| None -> raise (Invalid_argument "Basis set file should be specified")
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| Some x -> x
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in
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let nuclei =
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Nuclei.of_xyz_file ~filename:coord_file
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and general_basis =
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Gamess_reader.read ~filename:basis_file
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in
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print_endline @@ Nuclei.to_string nuclei;
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let basis =
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Basis.of_nuclei_and_general_basis nuclei general_basis
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in
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Basis.to_string basis
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|> print_endline
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let () =
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let usage_msg = "Available options:" in
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Arg.parse speclist (fun _ -> ()) usage_msg;
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try
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run ~coord:!coord_file ~basis:!basis_file
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with
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| Invalid_argument e ->
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(print_string "Error: " ; print_endline e; print_newline () ; Arg.usage speclist usage_msg)
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;
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