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Put description after type
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@ -46,12 +46,15 @@ type kind =
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open Powers
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#+end_src
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** Conversions
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*** ~of_char~
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#+begin_src ocaml :tangle (eval mli)
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val of_char : char -> t
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#+end_src
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Returns an ~Angular_momentum.t~ when a shell is given as a character
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(case insensitive):
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@ -59,10 +62,6 @@ open Powers
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Angular_momentum.of_char 'p' -> Angular_momentum.P
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#+end_example
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#+begin_src ocaml :tangle (eval mli)
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val of_char : char -> t
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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let of_char = function
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| 's' | 'S' -> S | 'p' | 'P' -> P
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@ -77,16 +76,16 @@ let of_char = function
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*** ~to_string~
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#+begin_src ocaml :tangle (eval mli)
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val to_string : t -> string
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#+end_src
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Converts the angular momentum into a string:
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#+begin_example
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Angular_momentum.(to_string D) -> "D"
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#+end_example
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#+begin_src ocaml :tangle (eval mli)
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val to_string : t -> string
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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let to_string = function
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| S -> "S" | P -> "P"
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@ -100,16 +99,16 @@ let to_string = function
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*** ~to_char~
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#+begin_src ocaml :tangle (eval mli)
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val to_char : t -> char
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#+end_src
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Converts the angular momentum into a char:
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#+begin_example
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Angular_momentum.(to_char D) -> 'D'
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#+end_example
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#+begin_src ocaml :tangle (eval mli)
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val to_char : t -> char
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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let to_char = function
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| S -> 'S' | P -> 'P'
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@ -123,16 +122,16 @@ let to_char = function
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*** ~to_int~
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#+begin_src ocaml :tangle (eval mli)
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val to_int : t -> int
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#+end_src
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Returns the $l_{max}$ value of the shell:
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#+begin_example
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Angular_momentum.(to_char D) -> 2
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#+end_example
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#+begin_src ocaml :tangle (eval mli)
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val to_int : t -> int
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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let to_int = function
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| S -> 0 | P -> 1
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@ -146,16 +145,16 @@ let to_int = function
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*** ~of_int~
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#+begin_src ocaml :tangle (eval mli)
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val of_int : int -> t
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#+end_src
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Returns a shell given an $l$ value.
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#+begin_example
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Angular_momentum.of_int 3 -> Angular_momentum.F
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#+end_example
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#+begin_src ocaml :tangle (eval mli)
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val of_int : int -> t
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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let of_int = function
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| 0 -> S | 1 -> P
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@ -167,22 +166,21 @@ let of_int = function
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| 12 -> O | i -> Int i
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#+end_src
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** Shell functions
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*** ~n_functions~
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#+begin_src ocaml :tangle (eval mli)
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val n_functions : t -> int
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#+end_src
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Returns the number of cartesian functions in a shell.
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#+begin_example
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Angular_momentum.n_functions D -> 6
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#+end_example
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#+begin_src ocaml :tangle (eval mli)
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val n_functions : t -> int
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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let n_functions a =
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let a =
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@ -194,6 +192,10 @@ let n_functions a =
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*** ~zkey_array~
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#+begin_src ocaml :tangle (eval mli)
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val zkey_array : kind -> Zkey.t array
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#+end_src
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Array of ~Zkey.t~, where each element is a a key associated with the
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the powers of $x,y,z$.
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@ -212,13 +214,8 @@ let n_functions a =
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in
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Array.map (fun (a,b) -> {!Zkey.of_powers_six} a b)
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[| (x,s) ; (y,s) ; (z,s) |]
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#+end_example
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#+begin_src ocaml :tangle (eval mli)
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val zkey_array : kind -> Zkey.t array
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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let zkey_array_memo : (kind, Zkey.t array) Hashtbl.t =
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Hashtbl.create 13
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@ -297,7 +294,6 @@ let zkey_array a =
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result
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#+end_src
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** Arithmetic
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#+begin_src ocaml :tangle (eval mli)
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@ -313,7 +309,6 @@ let ( - ) a b =
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of_int ( (to_int a) - (to_int b) )
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#+end_src
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** Printers
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Printers can print as a string (~pp_string~) or as an integer (~pp_int~).
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@ -332,5 +327,4 @@ let pp_int ppf x =
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#+end_src
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** TODO Tests
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@ -122,12 +122,12 @@ let test_all () =
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*** ~of_int~
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Creates a bit string from an ~int~.
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#+begin_src ocaml :tangle (eval mli)
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val of_int : int -> t
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#+end_src
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Creates a bit string from an ~int~.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let of_int x =
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One (One.of_int x)
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@ -139,12 +139,12 @@ let of_int x =
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*** ~of_z~
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Creates a bit string from an ~Z.t~ multi-precision integer.
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#+begin_src ocaml :tangle (eval mli)
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val of_z : Z.t -> t
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#+end_src
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Creates a bit string from an ~Z.t~ multi-precision integer.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let of_z x =
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if Z.numbits x < 64 then One (Z.to_int x) else Many (Many.of_z x)
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@ -156,12 +156,12 @@ let of_z x =
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*** ~zero~
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~zero n~ creates a zero bit string with ~n~ bits.
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#+begin_src ocaml :tangle (eval mli)
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val zero : int -> t
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#+end_src
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~zero n~ creates a zero bit string with ~n~ bits.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let zero = function
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| n when n < 64 -> One (One.zero)
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@ -170,12 +170,12 @@ let zero = function
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*** ~numbits~
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Returns the number of bits used to represent the bit string.
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#+begin_src ocaml :tangle (eval mli)
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val numbits : t -> int
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#+end_src
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Returns the number of bits used to represent the bit string.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let numbits = function
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| One x -> One.numbits x
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@ -184,12 +184,12 @@ let numbits = function
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*** ~is_zero~
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True if all the bits of the bit string are zero.
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#+begin_src ocaml :tangle (eval mli)
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val is_zero : t -> bool
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#+end_src
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True if all the bits of the bit string are zero.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let is_zero = function
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| One x -> One.is_zero x
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@ -198,16 +198,16 @@ let is_zero = function
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*** ~neg~
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#+begin_src ocaml :tangle (eval mli)
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val neg : t -> t
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#+end_src
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Returns the negative of the integer interpretation of the bit string.
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#+begin_example
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neg (of_int x) = neg (of_int (-x))
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#+end_example
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#+begin_src ocaml :tangle (eval mli)
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val neg : t -> t
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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let neg = function
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| One x -> One (One.neg x)
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@ -216,13 +216,13 @@ let neg = function
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*** ~shift_left~
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~shift_left t n~ returns a new bit strings with all the bits
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shifted ~n~ positions to the left.
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#+begin_src ocaml :tangle (eval mli)
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val shift_left : t -> int -> t
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#+end_src
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~shift_left t n~ returns a new bit strings with all the bits
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shifted ~n~ positions to the left.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let shift_left x i = match x with
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| One x -> One (One.shift_left x i)
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@ -237,13 +237,13 @@ let shift_left x i = match x with
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*** ~shift_right~
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~shift_right t n~ returns a new bit strings with all the bits
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shifted ~n~ positions to the right.
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#+begin_src ocaml :tangle (eval mli)
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val shift_right : t -> int -> t
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#+end_src
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~shift_right t n~ returns a new bit strings with all the bits
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shifted ~n~ positions to the right.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let shift_right x i = match x with
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| One x -> One (One.shift_right x i)
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@ -257,15 +257,15 @@ let shift_right x i = match x with
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*** ~shift_left_one~
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#+begin_src ocaml :tangle (eval mli)
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val shift_left_one : int -> int -> t
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#+end_src
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~shift_left_one size n~ returns a new bit strings with the ~n~-th
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bit set to one.
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It is equivalent as shifting ~1~ by ~n~ bits to the left.
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~size~ is the total number of bits of the bit string.
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#+begin_src ocaml :tangle (eval mli)
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val shift_left_one : int -> int -> t
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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let shift_left_one = function
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| n when n < 64 -> fun i -> One (One.shift_left_one i)
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@ -280,13 +280,13 @@ let shift_left_one = function
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*** ~testbit~
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~testbit t n~ is true if the ~n~-th bit of the bit string ~t~ is
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set to ~1~.
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#+begin_src ocaml :tangle (eval mli)
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val testbit : t -> int -> bool
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#+end_src
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~testbit t n~ is true if the ~n~-th bit of the bit string ~t~ is
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set to ~1~.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let testbit = function
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| One x -> One.testbit x
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@ -304,12 +304,12 @@ let testbit = function
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*** ~logor~
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Bitwise logical or.
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#+begin_src ocaml :tangle (eval mli)
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val logor : t -> t -> t
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#+end_src
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Bitwise logical or.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let logor a b =
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match a,b with
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@ -325,19 +325,18 @@ let logor a b =
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*** ~logxor~
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Bitwise logical exclusive or.
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#+begin_src ocaml :tangle (eval mli)
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val logxor : t -> t -> t
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#+end_src
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Bitwise logical exclusive or.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let logxor a b =
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match a,b with
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| One a, One b -> One (One.logxor a b)
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| Many a, Many b -> Many (Many.logxor a b)
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| _ -> invalid_arg "Bitstring.logxor"
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#+end_src
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#+begin_src ocaml :tangle (eval test-ml) :exports none
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@ -347,12 +346,12 @@ let logxor a b =
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*** ~logand~
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Bitwise logical and.
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#+begin_src ocaml :tangle (eval mli)
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val logand : t -> t -> t
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#+end_src
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Bitwise logical and.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let logand a b =
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match a,b with
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@ -369,12 +368,12 @@ let logand a b =
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*** ~lognot~
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Bitwise logical negation.
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#+begin_src ocaml :tangle (eval mli)
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val lognot : t -> t
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#+end_src
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Bitwise logical negation.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let lognot = function
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| One x -> One (One.lognot x)
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@ -383,16 +382,16 @@ let lognot = function
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*** ~minus_one~
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#+begin_src ocaml :tangle (eval mli)
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val minus_one : t -> t
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#+end_src
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Takes the integer representation of the bit string and removes one.
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#+begin_example
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minus_one (of_int 10) = of_int 9
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#+end_example
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#+begin_src ocaml :tangle (eval mli)
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val minus_one : t -> t
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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let minus_one = function
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| One x -> One (One.minus_one x)
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@ -401,16 +400,16 @@ let minus_one = function
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*** ~plus_one~
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Takes the integer representation of the bit string and adds one.
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#+begin_example
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plus_one (of_int 10) = of_int 11
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#+end_example
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#+begin_src ocaml :tangle (eval mli)
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val plus_one : t -> t
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#+end_src
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Takes the integer representation of the bit string and adds one.
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#+begin_example
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plus_one (of_int 10) = of_int 11
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#+end_example
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#+begin_src ocaml :tangle (eval ml) :exports none
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let plus_one = function
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| One x -> One (One.plus_one x)
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@ -419,12 +418,12 @@ let plus_one = function
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*** ~trailing_zeros~
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Returns the number of trailing zeros in the bit string.
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#+begin_src ocaml :tangle (eval mli)
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val trailing_zeros : t -> int
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#+end_src
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Returns the number of trailing zeros in the bit string.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let trailing_zeros = function
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| One x -> One.trailing_zeros x
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@ -433,13 +432,13 @@ let trailing_zeros = function
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*** ~hamdist~
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Returns the Hamming distance, i.e. the number of bits differing
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between two bit strings.
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#+begin_src ocaml :tangle (eval mli)
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val hamdist : t -> t -> int
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#+end_src
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Returns the Hamming distance, i.e. the number of bits differing
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between two bit strings.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let hamdist a b = match a, b with
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| One a, One b -> One.hamdist a b
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@ -449,12 +448,12 @@ let hamdist a b = match a, b with
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*** ~popcount~
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Returns the number of bits set to one in the bit string.
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#+begin_src ocaml :tangle (eval mli)
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val popcount : t -> int
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#+end_src
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Returns the number of bits set to one in the bit string.
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#+begin_src ocaml :tangle (eval ml) :exports none
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let popcount = function
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| One x -> One.popcount x
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@ -463,6 +462,10 @@ let popcount = function
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*** ~to_list~
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|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val to_list : ?accu:(int list) -> t -> int list
|
||||
#+end_src
|
||||
|
||||
Converts a bit string into a list of integers indicating the
|
||||
positions where the bits are set to ~1~. The first value for the
|
||||
position is not ~0~ but ~1~.
|
||||
@ -472,10 +475,6 @@ Bitstring.to_list (of_int 5);;
|
||||
- : int list = [1; 3]
|
||||
#+end_example
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val to_list : ?accu:(int list) -> t -> int list
|
||||
#+end_src
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let rec to_list ?(accu=[]) = function
|
||||
| t when (is_zero t) -> List.rev accu
|
||||
@ -492,6 +491,10 @@ let rec to_list ?(accu=[]) = function
|
||||
|
||||
*** ~permutations~
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val permutations : int -> int -> t list
|
||||
#+end_src
|
||||
|
||||
~permutations m n~ generates the list of all possible ~n~-bit
|
||||
strings with ~m~ bits set to ~1~.
|
||||
Algorithm adapted from [[https://graphics.stanford.edu/~seander/bithacks.html#NextBitPermutation][Bit twiddling hacks]].
|
||||
@ -508,10 +511,6 @@ Bitstring.permutations 2 4
|
||||
"--++------------------------------------------------------------"]
|
||||
#+end_example
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val permutations : int -> int -> t list
|
||||
#+end_src
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let permutations m n =
|
||||
|
||||
|
||||
@ -17,12 +17,12 @@
|
||||
|
||||
** Type
|
||||
|
||||
This type should be used for all charges in the program (electrons, nuclei,...).
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
type t
|
||||
#+end_src
|
||||
|
||||
This type should be used for all charges in the program (electrons, nuclei,...).
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
type t = float
|
||||
#+end_src
|
||||
|
||||
@ -61,16 +61,6 @@ in
|
||||
|
||||
** Type
|
||||
|
||||
- Short option: in the command line, a dash with a single character
|
||||
(ex: =ls -l=)
|
||||
- Long option: in the command line, two dashes with a word
|
||||
(ex: =ls --directory=)
|
||||
- Command-line options can be ~Mandatory~ or ~Optional~
|
||||
- Documentation of the option is used in the help function
|
||||
- Some options require an argument (~ls --ignore="*.ml"~ ), some
|
||||
don't (~ls -l~) and for some arguments the argument is optional
|
||||
(~git --log[=<n>]~)
|
||||
|
||||
#+NAME:type
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
type short_opt = char
|
||||
@ -89,6 +79,16 @@ type description = {
|
||||
|
||||
#+end_src
|
||||
|
||||
- Short option: in the command line, a dash with a single character
|
||||
(ex: =ls -l=)
|
||||
- Long option: in the command line, two dashes with a word
|
||||
(ex: =ls --directory=)
|
||||
- Command-line options can be ~Mandatory~ or ~Optional~
|
||||
- Documentation of the option is used in the help function
|
||||
- Some options require an argument (~ls --ignore="*.ml"~ ), some
|
||||
don't (~ls -l~) and for some arguments the argument is optional
|
||||
(~git --log[=<n>]~)
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
<<type>>
|
||||
#+end_src
|
||||
@ -107,27 +107,28 @@ let specs = ref []
|
||||
let dict = Hashtbl.create 67
|
||||
#+end_src
|
||||
|
||||
Functions to set the header, footer and main description of the
|
||||
documentation provided by the ~help~ function:
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val set_header_doc : string -> unit
|
||||
val set_description_doc : string -> unit
|
||||
val set_footer_doc : string -> unit
|
||||
#+end_src
|
||||
|
||||
Functions to set the header, footer and main description of the
|
||||
documentation provided by the ~help~ function:
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let set_header_doc s = header_doc := s
|
||||
let set_description_doc s = description_doc := s
|
||||
let set_footer_doc s = footer_doc := s
|
||||
#+end_src
|
||||
|
||||
Function to create an anonymous argument:
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val anonymous : long_opt -> optional -> documentation -> description
|
||||
#+end_src
|
||||
|
||||
Function to create an anonymous argument.
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let anonymous name opt doc =
|
||||
{ short=' ' ; long=name; opt; doc; arg=Without_arg; }
|
||||
@ -136,6 +137,7 @@ let anonymous name opt doc =
|
||||
** Text formatting functions :noexport:
|
||||
|
||||
Function to print some text such that it fits on the screen
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let output_text t =
|
||||
Format.printf "@[<v 0>";
|
||||
@ -160,6 +162,7 @@ let output_text t =
|
||||
|
||||
Function to build the short description of the command-line
|
||||
arguments, such as
|
||||
|
||||
#+begin_example
|
||||
my_program -b <string> [-h] [-u <float>] -x <string> [--]
|
||||
#+end_example
|
||||
@ -180,6 +183,7 @@ let output_short x =
|
||||
|
||||
Function to build the long description of the command-line
|
||||
arguments, such as
|
||||
|
||||
#+begin_example
|
||||
-x --xyz=<string> Name of the file containing the nuclear
|
||||
coordinates in xyz format
|
||||
@ -212,17 +216,17 @@ let output_long max_width x =
|
||||
|
||||
*** ~anon_args~
|
||||
|
||||
Returns the list of anonymous arguments
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val anon_args : unit -> string list
|
||||
#+end_src
|
||||
|
||||
Returns the list of anonymous arguments
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let anon_args () = !anon_args_ref
|
||||
#+end_src
|
||||
|
||||
*** ~help~
|
||||
*** ~help~ :noexport:
|
||||
|
||||
Prints the documentation of the program.
|
||||
|
||||
@ -296,12 +300,12 @@ let help () =
|
||||
|
||||
*** ~get~
|
||||
|
||||
Returns the argument associated with a long option.
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val get : long_opt -> string option
|
||||
#+end_src
|
||||
|
||||
Returns the argument associated with a long option.
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let get x =
|
||||
try Some (Hashtbl.find dict x)
|
||||
@ -310,25 +314,25 @@ let get x =
|
||||
|
||||
*** ~get_bool~
|
||||
|
||||
True if the ~Optional~ argument is present in the command-line
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val get_bool : long_opt -> bool
|
||||
#+end_src
|
||||
|
||||
True if the ~Optional~ argument is present in the command-line
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let get_bool x = Hashtbl.mem dict x
|
||||
#+end_src
|
||||
|
||||
** Specification
|
||||
|
||||
Gives the specifications of the current program as a list of
|
||||
~descrption~ variables.
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val set_specs : description list -> unit
|
||||
#+end_src
|
||||
|
||||
Sets the specifications of the current program from a list of
|
||||
~descrption~ variables.
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let set_specs specs_in =
|
||||
specs := { short = 'h' ;
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#+begin_src elisp tangle: no :results none
|
||||
#+begin_src elisp tangle: no :results none :exports none
|
||||
(setq pwd (file-name-directory buffer-file-name))
|
||||
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
|
||||
(setq lib (concat pwd "lib/"))
|
||||
@ -16,37 +16,29 @@
|
||||
|
||||
All constants used in the program.
|
||||
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
#+end_src
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
#+end_src
|
||||
|
||||
** Thresholds
|
||||
|
||||
|
||||
*** ~epsilon~
|
||||
|
||||
Value below which a float is considered null. Default is
|
||||
\epsilon = 2.10^{-15}.
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val epsilon : float
|
||||
#+end_src
|
||||
|
||||
Value below which a float is considered null. Default is
|
||||
\epsilon = 2.10^{-15}.
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let epsilon = 2.e-15
|
||||
#+end_src
|
||||
|
||||
|
||||
*** ~integrals_cutoff~
|
||||
|
||||
Cutoff value for integrals. Default is \epsilon .
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val integrals_cutoff : float
|
||||
#+end_src
|
||||
|
||||
Cutoff value for integrals. Default is \epsilon .
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let integrals_cutoff = epsilon
|
||||
#+end_src
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
#+begin_src elisp tangle: no :results none
|
||||
#+begin_src elisp tangle: no :results none :exports none
|
||||
(setq pwd (file-name-directory buffer-file-name))
|
||||
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
|
||||
(setq lib (concat pwd "lib/"))
|
||||
@ -48,36 +48,36 @@ type axis = X | Y | Z
|
||||
|
||||
*** ~make~
|
||||
|
||||
Creates a point in atomic units.
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val make : 'a point -> t
|
||||
#+end_src
|
||||
|
||||
Creates a point in atomic units.
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
external make : 'a point -> t = "%identity"
|
||||
#+end_src
|
||||
|
||||
*** ~make_angstrom~
|
||||
|
||||
Creates a point in angstrom.
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val make_angstrom : 'a point -> angstrom point
|
||||
#+end_src
|
||||
|
||||
Creates a point in angstrom.
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
external make_angstrom : 'a point -> angstrom point = "%identity"
|
||||
#+end_src
|
||||
|
||||
*** ~bohr_to_angstrom~
|
||||
|
||||
Converts a point in bohr to angstrom.
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val bohr_to_angstrom : bohr point -> angstrom point
|
||||
#+end_src
|
||||
|
||||
Converts a point in bohr to angstrom.
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let b_to_a b = Constants.a0 *. b
|
||||
|
||||
@ -89,12 +89,12 @@ let bohr_to_angstrom { x ; y ; z } =
|
||||
|
||||
*** ~angstrom_to_bohr~
|
||||
|
||||
Converts a point in angstrom to bohr.
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val angstrom_to_bohr : angstrom point -> bohr point
|
||||
#+end_src
|
||||
|
||||
Converts a point in angstrom to bohr.
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let a_to_b a = Constants.a0_inv *. a
|
||||
|
||||
@ -106,12 +106,12 @@ let angstrom_to_bohr { x ; y ; z } =
|
||||
|
||||
*** ~zero~
|
||||
|
||||
~zero~ = (0., 0., 0.)
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val zero : bohr point
|
||||
#+end_src
|
||||
|
||||
~zero~ = (0., 0., 0.)
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let zero =
|
||||
make { x = 0. ; y = 0. ; z = 0. }
|
||||
@ -119,6 +119,10 @@ let zero =
|
||||
|
||||
*** ~get~
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val get : axis -> bohr point -> float
|
||||
#+end_src
|
||||
|
||||
Extracts the projection of the coordinate on an axis.
|
||||
|
||||
#+begin_example
|
||||
@ -126,10 +130,6 @@ Coordinate.(get Y { x=1. ; y=2. ; z=3. }) ;;
|
||||
- : float = 2.
|
||||
#+end_example
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val get : axis -> bohr point -> float
|
||||
#+end_src
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let get axis { x ; y ; z } =
|
||||
match axis with
|
||||
@ -250,14 +250,14 @@ let norm u =
|
||||
|
||||
** Printers
|
||||
|
||||
Coordinates can be printed in bohr or angstrom.
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val pp : Format.formatter -> t -> unit
|
||||
val pp_bohr: Format.formatter -> t -> unit
|
||||
val pp_angstrom : Format.formatter -> t -> unit
|
||||
#+end_src
|
||||
|
||||
Coordinates can be printed in bohr or angstrom.
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
open Format
|
||||
let pp ppf c =
|
||||
|
||||
@ -23,6 +23,16 @@ type kind =
|
||||
open Powers
|
||||
(* Type:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Returns an ~Angular_momentum.t~ when a shell is given as a character
|
||||
* (case insensitive):
|
||||
*
|
||||
* #+begin_example
|
||||
* Angular_momentum.of_char 'p' -> Angular_momentum.P
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../angular_momentum.org::*~of_char~][~of_char~:2]] *)
|
||||
let of_char = function
|
||||
| 's' | 'S' -> S | 'p' | 'P' -> P
|
||||
@ -35,6 +45,15 @@ let of_char = function
|
||||
| c -> raise (Angular_momentum_error (String.make 1 c))
|
||||
(* ~of_char~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Converts the angular momentum into a string:
|
||||
*
|
||||
* #+begin_example
|
||||
* Angular_momentum.(to_string D) -> "D"
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../angular_momentum.org::*~to_string~][~to_string~:2]] *)
|
||||
let to_string = function
|
||||
| S -> "S" | P -> "P"
|
||||
@ -46,6 +65,15 @@ let to_string = function
|
||||
| O -> "O" | Int i -> string_of_int i
|
||||
(* ~to_string~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Converts the angular momentum into a char:
|
||||
*
|
||||
* #+begin_example
|
||||
* Angular_momentum.(to_char D) -> 'D'
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../angular_momentum.org::*~to_char~][~to_char~:2]] *)
|
||||
let to_char = function
|
||||
| S -> 'S' | P -> 'P'
|
||||
@ -57,6 +85,15 @@ let to_char = function
|
||||
| O -> 'O' | Int _ -> '_'
|
||||
(* ~to_char~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Returns the $l_{max}$ value of the shell:
|
||||
*
|
||||
* #+begin_example
|
||||
* Angular_momentum.(to_char D) -> 2
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../angular_momentum.org::*~to_int~][~to_int~:2]] *)
|
||||
let to_int = function
|
||||
| S -> 0 | P -> 1
|
||||
@ -68,6 +105,15 @@ let to_int = function
|
||||
| O -> 12 | Int i -> i
|
||||
(* ~to_int~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Returns a shell given an $l$ value.
|
||||
*
|
||||
* #+begin_example
|
||||
* Angular_momentum.of_int 3 -> Angular_momentum.F
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../angular_momentum.org::*~of_int~][~of_int~:2]] *)
|
||||
let of_int = function
|
||||
| 0 -> S | 1 -> P
|
||||
@ -79,6 +125,15 @@ let of_int = function
|
||||
| 12 -> O | i -> Int i
|
||||
(* ~of_int~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Returns the number of cartesian functions in a shell.
|
||||
*
|
||||
* #+begin_example
|
||||
* Angular_momentum.n_functions D -> 6
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../angular_momentum.org::*~n_functions~][~n_functions~:2]] *)
|
||||
let n_functions a =
|
||||
let a =
|
||||
@ -87,6 +142,29 @@ let n_functions a =
|
||||
(a*a + 3*a + 2)/2
|
||||
(* ~n_functions~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Array of ~Zkey.t~, where each element is a a key associated with the
|
||||
* the powers of $x,y,z$.
|
||||
*
|
||||
* #+begin_example
|
||||
* Angular_momentum.( zkey_array Doublet (P,S) ) ->
|
||||
* [| {Zkey.left = 0; right = 1125899906842624} ;
|
||||
* {Zkey.left = 0; right = 1099511627776} ;
|
||||
* {Zkey.left = 0; right = 1073741824} |]
|
||||
* =
|
||||
*
|
||||
* let s,x,y,z =
|
||||
* Powers.( of_int_tuple (0,0,0),
|
||||
* of_int_tuple (1,0,0),
|
||||
* of_int_tuple (0,1,0),
|
||||
* of_int_tuple (0,0,1) )
|
||||
* in
|
||||
* Array.map (fun (a,b) -> {!Zkey.of_powers_six} a b)
|
||||
* [| (x,s) ; (y,s) ; (z,s) |]
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../angular_momentum.org::*~zkey_array~][~zkey_array~:2]] *)
|
||||
let zkey_array_memo : (kind, Zkey.t array) Hashtbl.t =
|
||||
Hashtbl.create 13
|
||||
|
||||
@ -16,107 +16,49 @@ type kind =
|
||||
| Quartet of (t * t * t * t)
|
||||
(* types ends here *)
|
||||
|
||||
(* ~of_char~
|
||||
*
|
||||
* Returns an ~Angular_momentum.t~ when a shell is given as a character
|
||||
* (case insensitive):
|
||||
*
|
||||
* #+begin_example
|
||||
* Angular_momentum.of_char 'p' -> Angular_momentum.P
|
||||
* #+end_example *)
|
||||
(* ~of_char~ *)
|
||||
|
||||
|
||||
(* [[file:../angular_momentum.org::*~of_char~][~of_char~:1]] *)
|
||||
val of_char : char -> t
|
||||
(* ~of_char~:1 ends here *)
|
||||
|
||||
(* ~to_string~
|
||||
*
|
||||
* Converts the angular momentum into a string:
|
||||
*
|
||||
* #+begin_example
|
||||
* Angular_momentum.(to_string D) -> "D"
|
||||
* #+end_example *)
|
||||
(* ~to_string~ *)
|
||||
|
||||
|
||||
(* [[file:../angular_momentum.org::*~to_string~][~to_string~:1]] *)
|
||||
val to_string : t -> string
|
||||
(* ~to_string~:1 ends here *)
|
||||
|
||||
(* ~to_char~
|
||||
*
|
||||
* Converts the angular momentum into a char:
|
||||
*
|
||||
* #+begin_example
|
||||
* Angular_momentum.(to_char D) -> 'D'
|
||||
* #+end_example *)
|
||||
(* ~to_char~ *)
|
||||
|
||||
|
||||
(* [[file:../angular_momentum.org::*~to_char~][~to_char~:1]] *)
|
||||
val to_char : t -> char
|
||||
(* ~to_char~:1 ends here *)
|
||||
|
||||
(* ~to_int~
|
||||
*
|
||||
* Returns the $l_{max}$ value of the shell:
|
||||
*
|
||||
* #+begin_example
|
||||
* Angular_momentum.(to_char D) -> 2
|
||||
* #+end_example *)
|
||||
(* ~to_int~ *)
|
||||
|
||||
|
||||
(* [[file:../angular_momentum.org::*~to_int~][~to_int~:1]] *)
|
||||
val to_int : t -> int
|
||||
(* ~to_int~:1 ends here *)
|
||||
|
||||
(* ~of_int~
|
||||
*
|
||||
* Returns a shell given an $l$ value.
|
||||
*
|
||||
* #+begin_example
|
||||
* Angular_momentum.of_int 3 -> Angular_momentum.F
|
||||
* #+end_example *)
|
||||
(* ~of_int~ *)
|
||||
|
||||
|
||||
(* [[file:../angular_momentum.org::*~of_int~][~of_int~:1]] *)
|
||||
val of_int : int -> t
|
||||
(* ~of_int~:1 ends here *)
|
||||
|
||||
(* ~n_functions~
|
||||
*
|
||||
* Returns the number of cartesian functions in a shell.
|
||||
*
|
||||
* #+begin_example
|
||||
* Angular_momentum.n_functions D -> 6
|
||||
* #+end_example *)
|
||||
(* ~n_functions~ *)
|
||||
|
||||
|
||||
(* [[file:../angular_momentum.org::*~n_functions~][~n_functions~:1]] *)
|
||||
val n_functions : t -> int
|
||||
(* ~n_functions~:1 ends here *)
|
||||
|
||||
(* ~zkey_array~
|
||||
*
|
||||
* Array of ~Zkey.t~, where each element is a a key associated with the
|
||||
* the powers of $x,y,z$.
|
||||
*
|
||||
* #+begin_example
|
||||
* Angular_momentum.( zkey_array Doublet (P,S) ) ->
|
||||
* [| {Zkey.left = 0; right = 1125899906842624} ;
|
||||
* {Zkey.left = 0; right = 1099511627776} ;
|
||||
* {Zkey.left = 0; right = 1073741824} |]
|
||||
* =
|
||||
*
|
||||
* let s,x,y,z =
|
||||
* Powers.( of_int_tuple (0,0,0),
|
||||
* of_int_tuple (1,0,0),
|
||||
* of_int_tuple (0,1,0),
|
||||
* of_int_tuple (0,0,1) )
|
||||
* in
|
||||
* Array.map (fun (a,b) -> {!Zkey.of_powers_six} a b)
|
||||
* [| (x,s) ; (y,s) ; (z,s) |]
|
||||
*
|
||||
* #+end_example *)
|
||||
(* ~zkey_array~ *)
|
||||
|
||||
|
||||
(* [[file:../angular_momentum.org::*~zkey_array~][~zkey_array~:1]] *)
|
||||
|
||||
@ -79,64 +79,129 @@ type t =
|
||||
| Many of Z.t
|
||||
(* Type:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Creates a bit string from an ~int~. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~of_int~][~of_int~:2]] *)
|
||||
let of_int x =
|
||||
One (One.of_int x)
|
||||
(* ~of_int~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Creates a bit string from an ~Z.t~ multi-precision integer. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~of_z~][~of_z~:2]] *)
|
||||
let of_z x =
|
||||
if Z.numbits x < 64 then One (Z.to_int x) else Many (Many.of_z x)
|
||||
(* ~of_z~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* ~zero n~ creates a zero bit string with ~n~ bits. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~zero~][~zero~:2]] *)
|
||||
let zero = function
|
||||
| n when n < 64 -> One (One.zero)
|
||||
| _ -> Many (Many.zero)
|
||||
(* ~zero~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Returns the number of bits used to represent the bit string. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~numbits~][~numbits~:2]] *)
|
||||
let numbits = function
|
||||
| One x -> One.numbits x
|
||||
| Many x -> Many.numbits x
|
||||
(* ~numbits~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* True if all the bits of the bit string are zero. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~is_zero~][~is_zero~:2]] *)
|
||||
let is_zero = function
|
||||
| One x -> One.is_zero x
|
||||
| Many x -> Many.is_zero x
|
||||
(* ~is_zero~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Returns the negative of the integer interpretation of the bit string.
|
||||
*
|
||||
* #+begin_example
|
||||
* neg (of_int x) = neg (of_int (-x))
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~neg~][~neg~:2]] *)
|
||||
let neg = function
|
||||
| One x -> One (One.neg x)
|
||||
| Many x -> Many (Many.neg x)
|
||||
(* ~neg~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* ~shift_left t n~ returns a new bit strings with all the bits
|
||||
* shifted ~n~ positions to the left. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~shift_left~][~shift_left~:2]] *)
|
||||
let shift_left x i = match x with
|
||||
| One x -> One (One.shift_left x i)
|
||||
| Many x -> Many (Many.shift_left x i)
|
||||
(* ~shift_left~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* ~shift_right t n~ returns a new bit strings with all the bits
|
||||
* shifted ~n~ positions to the right. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~shift_right~][~shift_right~:2]] *)
|
||||
let shift_right x i = match x with
|
||||
| One x -> One (One.shift_right x i)
|
||||
| Many x -> Many (Many.shift_right x i)
|
||||
(* ~shift_right~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* ~shift_left_one size n~ returns a new bit strings with the ~n~-th
|
||||
* bit set to one.
|
||||
* It is equivalent as shifting ~1~ by ~n~ bits to the left.
|
||||
* ~size~ is the total number of bits of the bit string. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~shift_left_one~][~shift_left_one~:2]] *)
|
||||
let shift_left_one = function
|
||||
| n when n < 64 -> fun i -> One (One.shift_left_one i)
|
||||
| _ -> fun i -> Many (Many.shift_left_one i)
|
||||
(* ~shift_left_one~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* ~testbit t n~ is true if the ~n~-th bit of the bit string ~t~ is
|
||||
* set to ~1~. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~testbit~][~testbit~:2]] *)
|
||||
let testbit = function
|
||||
| One x -> One.testbit x
|
||||
| Many x -> Many.testbit x
|
||||
(* ~testbit~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Bitwise logical or. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~logor~][~logor~:2]] *)
|
||||
let logor a b =
|
||||
match a,b with
|
||||
@ -145,6 +210,11 @@ let logor a b =
|
||||
| _ -> invalid_arg "Bitstring.logor"
|
||||
(* ~logor~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Bitwise logical exclusive or. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~logxor~][~logxor~:2]] *)
|
||||
let logxor a b =
|
||||
match a,b with
|
||||
@ -153,6 +223,11 @@ let logxor a b =
|
||||
| _ -> invalid_arg "Bitstring.logxor"
|
||||
(* ~logxor~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Bitwise logical and. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~logand~][~logand~:2]] *)
|
||||
let logand a b =
|
||||
match a,b with
|
||||
@ -161,30 +236,63 @@ let logand a b =
|
||||
| _ -> invalid_arg "Bitstring.logand"
|
||||
(* ~logand~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Bitwise logical negation. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~lognot~][~lognot~:2]] *)
|
||||
let lognot = function
|
||||
| One x -> One (One.lognot x)
|
||||
| Many x -> Many (Many.lognot x)
|
||||
(* ~lognot~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Takes the integer representation of the bit string and removes one.
|
||||
*
|
||||
* #+begin_example
|
||||
* minus_one (of_int 10) = of_int 9
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~minus_one~][~minus_one~:2]] *)
|
||||
let minus_one = function
|
||||
| One x -> One (One.minus_one x)
|
||||
| Many x -> Many (Many.minus_one x)
|
||||
(* ~minus_one~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Takes the integer representation of the bit string and adds one.
|
||||
*
|
||||
* #+begin_example
|
||||
* plus_one (of_int 10) = of_int 11
|
||||
* #+end_example *)
|
||||
|
||||
(* [[file:../bitstring.org::*~plus_one~][~plus_one~:2]] *)
|
||||
let plus_one = function
|
||||
| One x -> One (One.plus_one x)
|
||||
| Many x -> Many (Many.plus_one x)
|
||||
(* ~plus_one~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Returns the number of trailing zeros in the bit string. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~trailing_zeros~][~trailing_zeros~:2]] *)
|
||||
let trailing_zeros = function
|
||||
| One x -> One.trailing_zeros x
|
||||
| Many x -> Many.trailing_zeros x
|
||||
(* ~trailing_zeros~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Returns the Hamming distance, i.e. the number of bits differing
|
||||
* between two bit strings. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~hamdist~][~hamdist~:2]] *)
|
||||
let hamdist a b = match a, b with
|
||||
| One a, One b -> One.hamdist a b
|
||||
@ -192,12 +300,29 @@ let hamdist a b = match a, b with
|
||||
| _ -> invalid_arg "Bitstring.hamdist"
|
||||
(* ~hamdist~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Returns the number of bits set to one in the bit string. *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~popcount~][~popcount~:2]] *)
|
||||
let popcount = function
|
||||
| One x -> One.popcount x
|
||||
| Many x -> Many.popcount x
|
||||
(* ~popcount~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Converts a bit string into a list of integers indicating the
|
||||
* positions where the bits are set to ~1~. The first value for the
|
||||
* position is not ~0~ but ~1~.
|
||||
*
|
||||
* #+begin_example
|
||||
* Bitstring.to_list (of_int 5);;
|
||||
* - : int list = [1; 3]
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~to_list~][~to_list~:2]] *)
|
||||
let rec to_list ?(accu=[]) = function
|
||||
| t when (is_zero t) -> List.rev accu
|
||||
@ -208,6 +333,25 @@ let rec to_list ?(accu=[]) = function
|
||||
|> (to_list [@tailcall]) ~accu:newlist
|
||||
(* ~to_list~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* ~permutations m n~ generates the list of all possible ~n~-bit
|
||||
* strings with ~m~ bits set to ~1~.
|
||||
* Algorithm adapted from [[https://graphics.stanford.edu/~seander/bithacks.html#NextBitPermutation][Bit twiddling hacks]].
|
||||
*
|
||||
* #+begin_example
|
||||
* Bitstring.permutations 2 4
|
||||
* |> List.map (fun x -> Format.asprintf "%a" Bitstring.pp x) ;;
|
||||
* - : string list =
|
||||
* ["++--------------------------------------------------------------";
|
||||
* "+-+-------------------------------------------------------------";
|
||||
* "-++-------------------------------------------------------------";
|
||||
* "+--+------------------------------------------------------------";
|
||||
* "-+-+------------------------------------------------------------";
|
||||
* "--++------------------------------------------------------------"]
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~permutations~][~permutations~:2]] *)
|
||||
let permutations m n =
|
||||
|
||||
|
||||
@ -5,229 +5,148 @@
|
||||
type t
|
||||
(* Type:1 ends here *)
|
||||
|
||||
(* ~of_int~
|
||||
*
|
||||
* Creates a bit string from an ~int~. *)
|
||||
(* ~of_int~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~of_int~][~of_int~:1]] *)
|
||||
val of_int : int -> t
|
||||
(* ~of_int~:1 ends here *)
|
||||
|
||||
(* ~of_z~
|
||||
*
|
||||
* Creates a bit string from an ~Z.t~ multi-precision integer. *)
|
||||
(* ~of_z~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~of_z~][~of_z~:1]] *)
|
||||
val of_z : Z.t -> t
|
||||
(* ~of_z~:1 ends here *)
|
||||
|
||||
(* ~zero~
|
||||
*
|
||||
* ~zero n~ creates a zero bit string with ~n~ bits. *)
|
||||
(* ~zero~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~zero~][~zero~:1]] *)
|
||||
val zero : int -> t
|
||||
(* ~zero~:1 ends here *)
|
||||
|
||||
(* ~numbits~
|
||||
*
|
||||
* Returns the number of bits used to represent the bit string. *)
|
||||
(* ~numbits~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~numbits~][~numbits~:1]] *)
|
||||
val numbits : t -> int
|
||||
(* ~numbits~:1 ends here *)
|
||||
|
||||
(* ~is_zero~
|
||||
*
|
||||
* True if all the bits of the bit string are zero. *)
|
||||
(* ~is_zero~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~is_zero~][~is_zero~:1]] *)
|
||||
val is_zero : t -> bool
|
||||
(* ~is_zero~:1 ends here *)
|
||||
|
||||
(* ~neg~
|
||||
*
|
||||
* Returns the negative of the integer interpretation of the bit string.
|
||||
*
|
||||
* #+begin_example
|
||||
* neg (of_int x) = neg (of_int (-x))
|
||||
* #+end_example *)
|
||||
(* ~neg~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~neg~][~neg~:1]] *)
|
||||
val neg : t -> t
|
||||
(* ~neg~:1 ends here *)
|
||||
|
||||
(* ~shift_left~
|
||||
*
|
||||
* ~shift_left t n~ returns a new bit strings with all the bits
|
||||
* shifted ~n~ positions to the left. *)
|
||||
(* ~shift_left~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~shift_left~][~shift_left~:1]] *)
|
||||
val shift_left : t -> int -> t
|
||||
(* ~shift_left~:1 ends here *)
|
||||
|
||||
(* ~shift_right~
|
||||
*
|
||||
* ~shift_right t n~ returns a new bit strings with all the bits
|
||||
* shifted ~n~ positions to the right. *)
|
||||
(* ~shift_right~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~shift_right~][~shift_right~:1]] *)
|
||||
val shift_right : t -> int -> t
|
||||
(* ~shift_right~:1 ends here *)
|
||||
|
||||
(* ~shift_left_one~
|
||||
*
|
||||
* ~shift_left_one size n~ returns a new bit strings with the ~n~-th
|
||||
* bit set to one.
|
||||
* It is equivalent as shifting ~1~ by ~n~ bits to the left.
|
||||
* ~size~ is the total number of bits of the bit string. *)
|
||||
(* ~shift_left_one~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~shift_left_one~][~shift_left_one~:1]] *)
|
||||
val shift_left_one : int -> int -> t
|
||||
(* ~shift_left_one~:1 ends here *)
|
||||
|
||||
(* ~testbit~
|
||||
*
|
||||
* ~testbit t n~ is true if the ~n~-th bit of the bit string ~t~ is
|
||||
* set to ~1~. *)
|
||||
(* ~testbit~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~testbit~][~testbit~:1]] *)
|
||||
val testbit : t -> int -> bool
|
||||
(* ~testbit~:1 ends here *)
|
||||
|
||||
(* ~logor~
|
||||
*
|
||||
* Bitwise logical or. *)
|
||||
(* ~logor~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~logor~][~logor~:1]] *)
|
||||
val logor : t -> t -> t
|
||||
(* ~logor~:1 ends here *)
|
||||
|
||||
(* ~logxor~
|
||||
*
|
||||
* Bitwise logical exclusive or. *)
|
||||
(* ~logxor~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~logxor~][~logxor~:1]] *)
|
||||
val logxor : t -> t -> t
|
||||
(* ~logxor~:1 ends here *)
|
||||
|
||||
(* ~logand~
|
||||
*
|
||||
* Bitwise logical and. *)
|
||||
(* ~logand~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~logand~][~logand~:1]] *)
|
||||
val logand : t -> t -> t
|
||||
(* ~logand~:1 ends here *)
|
||||
|
||||
(* ~lognot~
|
||||
*
|
||||
* Bitwise logical negation. *)
|
||||
(* ~lognot~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~lognot~][~lognot~:1]] *)
|
||||
val lognot : t -> t
|
||||
(* ~lognot~:1 ends here *)
|
||||
|
||||
(* ~minus_one~
|
||||
*
|
||||
* Takes the integer representation of the bit string and removes one.
|
||||
*
|
||||
* #+begin_example
|
||||
* minus_one (of_int 10) = of_int 9
|
||||
* #+end_example *)
|
||||
(* ~minus_one~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~minus_one~][~minus_one~:1]] *)
|
||||
val minus_one : t -> t
|
||||
(* ~minus_one~:1 ends here *)
|
||||
|
||||
(* ~plus_one~
|
||||
*
|
||||
* Takes the integer representation of the bit string and adds one.
|
||||
*
|
||||
* #+begin_example
|
||||
* plus_one (of_int 10) = of_int 11
|
||||
* #+end_example *)
|
||||
(* ~plus_one~ *)
|
||||
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~plus_one~][~plus_one~:1]] *)
|
||||
val plus_one : t -> t
|
||||
(* ~plus_one~:1 ends here *)
|
||||
|
||||
(* ~trailing_zeros~
|
||||
*
|
||||
* Returns the number of trailing zeros in the bit string. *)
|
||||
(* ~trailing_zeros~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~trailing_zeros~][~trailing_zeros~:1]] *)
|
||||
val trailing_zeros : t -> int
|
||||
(* ~trailing_zeros~:1 ends here *)
|
||||
|
||||
(* ~hamdist~
|
||||
*
|
||||
* Returns the Hamming distance, i.e. the number of bits differing
|
||||
* between two bit strings. *)
|
||||
(* ~hamdist~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~hamdist~][~hamdist~:1]] *)
|
||||
val hamdist : t -> t -> int
|
||||
(* ~hamdist~:1 ends here *)
|
||||
|
||||
(* ~popcount~
|
||||
*
|
||||
* Returns the number of bits set to one in the bit string. *)
|
||||
(* ~popcount~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~popcount~][~popcount~:1]] *)
|
||||
val popcount : t -> int
|
||||
(* ~popcount~:1 ends here *)
|
||||
|
||||
(* ~to_list~
|
||||
*
|
||||
* Converts a bit string into a list of integers indicating the
|
||||
* positions where the bits are set to ~1~. The first value for the
|
||||
* position is not ~0~ but ~1~.
|
||||
*
|
||||
* #+begin_example
|
||||
* Bitstring.to_list (of_int 5);;
|
||||
* - : int list = [1; 3]
|
||||
* #+end_example *)
|
||||
(* ~to_list~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~to_list~][~to_list~:1]] *)
|
||||
val to_list : ?accu:(int list) -> t -> int list
|
||||
(* ~to_list~:1 ends here *)
|
||||
|
||||
(* ~permutations~
|
||||
*
|
||||
* ~permutations m n~ generates the list of all possible ~n~-bit
|
||||
* strings with ~m~ bits set to ~1~.
|
||||
* Algorithm adapted from [[https://graphics.stanford.edu/~seander/bithacks.html#NextBitPermutation][Bit twiddling hacks]].
|
||||
*
|
||||
* #+begin_example
|
||||
* Bitstring.permutations 2 4
|
||||
* |> List.map (fun x -> Format.asprintf "%a" Bitstring.pp x) ;;
|
||||
* - : string list =
|
||||
* ["++--------------------------------------------------------------";
|
||||
* "+-+-------------------------------------------------------------";
|
||||
* "-++-------------------------------------------------------------";
|
||||
* "+--+------------------------------------------------------------";
|
||||
* "-+-+------------------------------------------------------------";
|
||||
* "--++------------------------------------------------------------"]
|
||||
* #+end_example *)
|
||||
(* ~permutations~ *)
|
||||
|
||||
|
||||
(* [[file:../bitstring.org::*~permutations~][~permutations~:1]] *)
|
||||
|
||||
@ -1,3 +1,16 @@
|
||||
|
||||
|
||||
(* - Short option: in the command line, a dash with a single character
|
||||
* (ex: =ls -l=)
|
||||
* - Long option: in the command line, two dashes with a word
|
||||
* (ex: =ls --directory=)
|
||||
* - Command-line options can be ~Mandatory~ or ~Optional~
|
||||
* - Documentation of the option is used in the help function
|
||||
* - Some options require an argument (~ls --ignore="*.ml"~ ), some
|
||||
* don't (~ls -l~) and for some arguments the argument is optional
|
||||
* (~git --log[=<n>]~) *)
|
||||
|
||||
|
||||
(* [[file:../command_line.org::*Type][Type:2]] *)
|
||||
type short_opt = char
|
||||
type long_opt = string
|
||||
@ -29,21 +42,33 @@ let specs = ref []
|
||||
let dict = Hashtbl.create 67
|
||||
(* Mutable attributes:1 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Functions to set the header, footer and main description of the
|
||||
* documentation provided by the ~help~ function: *)
|
||||
|
||||
|
||||
(* [[file:../command_line.org::*Mutable attributes][Mutable attributes:3]] *)
|
||||
let set_header_doc s = header_doc := s
|
||||
let set_description_doc s = description_doc := s
|
||||
let set_footer_doc s = footer_doc := s
|
||||
(* Mutable attributes:3 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Function to create an anonymous argument. *)
|
||||
|
||||
|
||||
(* [[file:../command_line.org::*Mutable attributes][Mutable attributes:5]] *)
|
||||
let anonymous name opt doc =
|
||||
{ short=' ' ; long=name; opt; doc; arg=Without_arg; }
|
||||
(* Mutable attributes:5 ends here *)
|
||||
|
||||
(* Text formatting functions
|
||||
(* Text formatting functions :noexport:
|
||||
*
|
||||
* Function to print some text such that it fits on the screen *)
|
||||
|
||||
|
||||
(* [[file:../command_line.org::*Text formatting functions][Text formatting functions:1]] *)
|
||||
let output_text t =
|
||||
Format.printf "@[<v 0>";
|
||||
@ -70,6 +95,7 @@ let output_text t =
|
||||
|
||||
(* Function to build the short description of the command-line
|
||||
* arguments, such as
|
||||
*
|
||||
* #+begin_example
|
||||
* my_program -b <string> [-h] [-u <float>] -x <string> [--]
|
||||
* #+end_example *)
|
||||
@ -93,6 +119,7 @@ let output_short x =
|
||||
|
||||
(* Function to build the long description of the command-line
|
||||
* arguments, such as
|
||||
*
|
||||
* #+begin_example
|
||||
* -x --xyz=<string> Name of the file containing the nuclear
|
||||
* coordinates in xyz format
|
||||
@ -122,11 +149,16 @@ let output_long max_width x =
|
||||
output_text x.doc
|
||||
(* Text formatting functions:3 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Returns the list of anonymous arguments *)
|
||||
|
||||
|
||||
(* [[file:../command_line.org::*~anon_args~][~anon_args~:2]] *)
|
||||
let anon_args () = !anon_args_ref
|
||||
(* ~anon_args~:2 ends here *)
|
||||
|
||||
(* ~help~
|
||||
(* ~help~ :noexport:
|
||||
*
|
||||
* Prints the documentation of the program. *)
|
||||
|
||||
@ -199,16 +231,32 @@ let help () =
|
||||
Format.printf "@."
|
||||
(* ~help~:1 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Returns the argument associated with a long option. *)
|
||||
|
||||
|
||||
(* [[file:../command_line.org::*~get~][~get~:2]] *)
|
||||
let get x =
|
||||
try Some (Hashtbl.find dict x)
|
||||
with Not_found -> None
|
||||
(* ~get~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* True if the ~Optional~ argument is present in the command-line *)
|
||||
|
||||
|
||||
(* [[file:../command_line.org::*~get_bool~][~get_bool~:2]] *)
|
||||
let get_bool x = Hashtbl.mem dict x
|
||||
(* ~get_bool~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Sets the specifications of the current program from a list of
|
||||
* ~descrption~ variables. *)
|
||||
|
||||
|
||||
(* [[file:../command_line.org::*Specification][Specification:2]] *)
|
||||
let set_specs specs_in =
|
||||
specs := { short = 'h' ;
|
||||
|
||||
@ -1,14 +1,4 @@
|
||||
(* Type
|
||||
*
|
||||
* - Short option: in the command line, a dash with a single character
|
||||
* (ex: =ls -l=)
|
||||
* - Long option: in the command line, two dashes with a word
|
||||
* (ex: =ls --directory=)
|
||||
* - Command-line options can be ~Mandatory~ or ~Optional~
|
||||
* - Documentation of the option is used in the help function
|
||||
* - Some options require an argument (~ls --ignore="*.ml"~ ), some
|
||||
* don't (~ls -l~) and for some arguments the argument is optional
|
||||
* (~git --log[=<n>]~)
|
||||
*
|
||||
* #+NAME:type *)
|
||||
|
||||
@ -28,58 +18,38 @@ type description = {
|
||||
}
|
||||
(* type ends here *)
|
||||
|
||||
|
||||
|
||||
(* Functions to set the header, footer and main description of the
|
||||
* documentation provided by the ~help~ function: *)
|
||||
|
||||
|
||||
(* [[file:../command_line.org::*Mutable attributes][Mutable attributes:2]] *)
|
||||
val set_header_doc : string -> unit
|
||||
val set_description_doc : string -> unit
|
||||
val set_footer_doc : string -> unit
|
||||
(* Mutable attributes:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* Function to create an anonymous argument: *)
|
||||
|
||||
|
||||
(* [[file:../command_line.org::*Mutable attributes][Mutable attributes:4]] *)
|
||||
val anonymous : long_opt -> optional -> documentation -> description
|
||||
(* Mutable attributes:4 ends here *)
|
||||
|
||||
(* ~anon_args~
|
||||
*
|
||||
* Returns the list of anonymous arguments *)
|
||||
(* ~anon_args~ *)
|
||||
|
||||
|
||||
(* [[file:../command_line.org::*~anon_args~][~anon_args~:1]] *)
|
||||
val anon_args : unit -> string list
|
||||
(* ~anon_args~:1 ends here *)
|
||||
|
||||
(* ~get~
|
||||
*
|
||||
* Returns the argument associated with a long option. *)
|
||||
(* ~get~ *)
|
||||
|
||||
|
||||
(* [[file:../command_line.org::*~get~][~get~:1]] *)
|
||||
val get : long_opt -> string option
|
||||
(* ~get~:1 ends here *)
|
||||
|
||||
(* ~get_bool~
|
||||
*
|
||||
* True if the ~Optional~ argument is present in the command-line *)
|
||||
(* ~get_bool~ *)
|
||||
|
||||
|
||||
(* [[file:../command_line.org::*~get_bool~][~get_bool~:1]] *)
|
||||
val get_bool : long_opt -> bool
|
||||
(* ~get_bool~:1 ends here *)
|
||||
|
||||
(* Specification
|
||||
*
|
||||
* Gives the specifications of the current program as a list of
|
||||
* ~descrption~ variables. *)
|
||||
(* Specification *)
|
||||
|
||||
|
||||
(* [[file:../command_line.org::*Specification][Specification:1]] *)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user