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57 lines
1.3 KiB
OCaml
57 lines
1.3 KiB
OCaml
open Qptypes
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open Qputils
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open Sexplib.Std
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type t = {
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x : float ;
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y : float ;
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z : float ;
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} [@@deriving sexp]
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let of_tuple ~units (x,y,z) =
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let f = match units with
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| Units.Bohr -> 1.
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| Units.Angstrom -> Units.angstrom_to_bohr
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in
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{ x = x *. f ; y = y *. f ; z = z *. f }
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(** Read x y z coordinates in string s with units u *)
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let of_string ~units s =
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let f = match units with
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| Units.Bohr -> 1.
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| Units.Angstrom -> Units.angstrom_to_bohr
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in
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let l = s
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|> String_ext.split ~on:' '
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|> List.filter (fun x -> x <> "")
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|> list_map (fun x ->
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try float_of_string x with
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| Failure msg -> (Printf.eprintf "Bad string: \"%s\"\n%!" x ; failwith msg) )
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|> Array.of_list
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in
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{ x = l.(0) *. f ;
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y = l.(1) *. f ;
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z = l.(2) *. f }
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let distance2 p1 p2 =
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let { x=x1 ; y=y1 ; z=z1 } = p1
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and { x=x2 ; y=y2 ; z=z2 } = p2 in
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(x2-.x1)*.(x2-.x1) +. (y2-.y1)*.(y2-.y1) +. (z2-.z1)*.(z2-.z1)
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|> Positive_float.of_float
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let distance p1 p2 =
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sqrt (Positive_float.to_float (distance2 p1 p2))
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let to_string ~units p =
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let f = match units with
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| Units.Bohr -> 1.
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| Units.Angstrom -> Units.bohr_to_angstrom
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in
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let { x=x ; y=y ; z=z } = p in
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Printf.sprintf "%16.8f %16.8f %16.8f" (x*.f) (y*.f) (z*.f)
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