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Bug in verification of Zmatrix corrected
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@ -133,6 +133,7 @@ let of_string t =
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let l =
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let l =
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match l with
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match l with
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| First _ :: Second _ :: Third _ :: _
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| First _ :: Second _ :: Third _ :: _
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| First _ :: Second _ :: Coord _ :: []
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| First _ :: Second _ :: []
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| First _ :: Second _ :: []
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| First _ :: [] -> l
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| First _ :: [] -> l
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| _ -> failwith "Syntax error"
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| _ -> failwith "Syntax error"
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@ -312,15 +313,14 @@ let to_xyz (z,map) =
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| Some x -> x
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| Some x -> x
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| None -> failwith "Some atoms were not defined" ) result
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| None -> failwith "Some atoms were not defined" ) result
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in
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in
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result
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Array.to_list result
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let to_xyz_string (l,map) =
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let to_xyz_string (l,map) =
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String.concat "\n"
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String.concat "\n"
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( to_xyz (l,map)
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( to_xyz (l,map)
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|> Array.map (fun (e,x,y,z) ->
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|> List.map (fun (e,x,y,z) ->
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Printf.sprintf "%s %f %f %f\n" (Element.to_string e) x y z)
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Printf.sprintf "%s %f %f %f\n" (Element.to_string e) x y z) )
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|> Array.to_list )
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