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Bug in verification of Zmatrix corrected

This commit is contained in:
Anthony Scemama 2016-09-09 00:03:04 +02:00
parent 84f8556d8d
commit c510c04581
1 changed files with 4 additions and 4 deletions
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8
ocaml/Zmatrix.ml
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@ -133,6 +133,7 @@ let of_string t =
let l =
match l with
| First _ :: Second _ :: Third _ :: _
| First _ :: Second _ :: Coord _ :: []
| First _ :: Second _ :: []
| First _ :: [] -> l
| _ -> failwith "Syntax error"
@ -312,15 +313,14 @@ let to_xyz (z,map) =
| Some x -> x
| None -> failwith "Some atoms were not defined" ) result
in
result
Array.to_list result
let to_xyz_string (l,map) =
String.concat "\n"
( to_xyz (l,map)
|> Array.map (fun (e,x,y,z) ->
Printf.sprintf "%s %f %f %f\n" (Element.to_string e) x y z)
|> Array.to_list )
|> List.map (fun (e,x,y,z) ->
Printf.sprintf "%s %f %f %f\n" (Element.to_string e) x y z) )