mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-12-22 20:33:36 +01:00
Coordinate org
This commit is contained in:
parent
8efb05beb9
commit
c6b48bed35
273
common/coordinate.org
Normal file
273
common/coordinate.org
Normal file
@ -0,0 +1,273 @@
|
||||
#+begin_src elisp tangle: no :results 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/"))
|
||||
(setq testdir (concat pwd "test/"))
|
||||
(setq mli (concat lib name ".mli"))
|
||||
(setq ml (concat lib name ".ml"))
|
||||
(setq test-ml (concat testdir name ".ml"))
|
||||
(org-babel-tangle)
|
||||
#+end_src
|
||||
|
||||
* Coordinate
|
||||
:PROPERTIES:
|
||||
:header-args: :noweb yes :comments both
|
||||
:END:
|
||||
|
||||
Coordinates in 3D space.
|
||||
|
||||
All operations on points are done in atomic units. Therefore,
|
||||
all coordinates are given in bohr and manipulated with this
|
||||
module.
|
||||
|
||||
** Type
|
||||
|
||||
#+NAME: types
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
type bohr
|
||||
type angstrom
|
||||
|
||||
type xyz = {
|
||||
x : float ;
|
||||
y : float ;
|
||||
z : float ;
|
||||
}
|
||||
|
||||
type 'a point = xyz
|
||||
|
||||
type t = bohr point
|
||||
|
||||
type axis = X | Y | Z
|
||||
#+end_src
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
<<types>>
|
||||
#+end_src
|
||||
|
||||
** Creation / conversion
|
||||
|
||||
*** ~make~
|
||||
|
||||
Creates a point in atomic units.
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val make : 'a point -> t
|
||||
#+end_src
|
||||
|
||||
#+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
|
||||
|
||||
#+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
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let b_to_a b = Constants.a0 *. b
|
||||
|
||||
let bohr_to_angstrom { x ; y ; z } =
|
||||
make { x = b_to_a x ;
|
||||
y = b_to_a y ;
|
||||
z = b_to_a z ; }
|
||||
#+end_src
|
||||
|
||||
*** ~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
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let a_to_b a = Constants.a0_inv *. a
|
||||
|
||||
let angstrom_to_bohr { x ; y ; z } =
|
||||
make { x = a_to_b x ;
|
||||
y = a_to_b y ;
|
||||
z = a_to_b z ; }
|
||||
#+end_src
|
||||
|
||||
*** ~zero~
|
||||
|
||||
~zero~ = (0., 0., 0.)
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val zero : bohr point
|
||||
#+end_src
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let zero =
|
||||
make { x = 0. ; y = 0. ; z = 0. }
|
||||
#+end_src
|
||||
|
||||
*** ~get~
|
||||
|
||||
Extracts the projection of the coordinate on an axis.
|
||||
|
||||
#+begin_example
|
||||
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
|
||||
| X -> x
|
||||
| Y -> y
|
||||
| Z -> z
|
||||
#+end_src
|
||||
|
||||
** Vector operations
|
||||
|
||||
*** Scale
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val ( |. ) : float -> t -> t
|
||||
#+end_src
|
||||
|
||||
#+begin_example
|
||||
Coordinate.(
|
||||
2. |. { x=1. ; y=2. ; z=3. }
|
||||
) ;;
|
||||
- : Coordinate.t = {Qcaml.Common.Coordinate.x = 2.; y = 4.; z = 6.}
|
||||
#+end_example
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let ( |. ) s { x ; y ; z } =
|
||||
make { x = s *. x ;
|
||||
y = s *. y ;
|
||||
z = s *. z ; }
|
||||
#+end_src
|
||||
|
||||
*** Add
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val ( |+ ) : t -> t -> t
|
||||
#+end_src
|
||||
|
||||
#+begin_example
|
||||
Coordinate.(
|
||||
{ x=1. ; y=2. ; z=3. } |+ { x=2. ; y=3. ; z=1. }
|
||||
);;
|
||||
- : Coordinate.t = {Qcaml.Common.Coordinate.x = 3.; y = 5.; z = 4.}
|
||||
#+end_example
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let ( |+ )
|
||||
{ x = x1 ; y = y1 ; z = z1 }
|
||||
{ x = x2 ; y = y2 ; z = z2 } =
|
||||
make { x = x1 +. x2 ;
|
||||
y = y1 +. y2 ;
|
||||
z = z1 +. z2 ; }
|
||||
#+end_src
|
||||
|
||||
*** Subtract
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val ( |- ) : t -> t -> t
|
||||
#+end_src
|
||||
|
||||
#+begin_example
|
||||
Coordinate.(
|
||||
{ x=1. ; y=2. ; z=3. } |- { x=2. ; y=3. ; z=1. }
|
||||
);;
|
||||
- : Coordinate.t = {Qcaml.Common.Coordinate.x = -1.; y = -1.; z = 2.}
|
||||
#+end_example
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let ( |- )
|
||||
{ x = x1 ; y = y1 ; z = z1 }
|
||||
{ x = x2 ; y = y2 ; z = z2 } =
|
||||
make { x = x1 -. x2 ;
|
||||
y = y1 -. y2 ;
|
||||
z = z1 -. z2 ; }
|
||||
#+end_src
|
||||
|
||||
*** Negative
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val neg : t -> t
|
||||
#+end_src
|
||||
|
||||
#+begin_example
|
||||
Coordinate.neg { x=1. ; y=2. ; z=3. } ;;
|
||||
- : Coordinate.t = {Qcaml.Common.Coordinate.x = -1.; y = -2.; z = -3.}
|
||||
#+end_example
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let neg a = -1. |. a
|
||||
#+end_src
|
||||
|
||||
*** Dot product
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val dot : t -> t -> float
|
||||
#+end_src
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let dot
|
||||
{ x = x1 ; y = y1 ; z = z1 }
|
||||
{ x = x2 ; y = y2 ; z = z2 } =
|
||||
x1 *. x2 +.
|
||||
y1 *. y2 +.
|
||||
z1 *. z2
|
||||
#+end_src
|
||||
|
||||
*** Norm
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val norm : t -> float
|
||||
#+end_src
|
||||
|
||||
$\ell{^2}$ norm of the vector.
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let norm u =
|
||||
sqrt ( dot u u )
|
||||
#+end_src
|
||||
|
||||
|
||||
** 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
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
open Format
|
||||
let pp ppf c =
|
||||
fprintf ppf "@[@[%8.4f@] @[%8.4f@] @[%8.4f@]@]" c.x c.y c.z
|
||||
|
||||
let pp_bohr ppf c =
|
||||
fprintf ppf "@[(@[%10f@], @[%10f@], @[%10f@] Bohr)@]" c.x c.y c.z
|
||||
|
||||
let pp_angstrom ppf c =
|
||||
let c = bohr_to_angstrom c in
|
||||
fprintf ppf "@[(@[%10f@], @[%10f@], @[%10f@] Angs)@]" c.x c.y c.z
|
||||
#+end_src
|
||||
|
||||
@ -1,3 +1,4 @@
|
||||
(* [[file:../coordinate.org::*Type][Type:2]] *)
|
||||
type bohr
|
||||
type angstrom
|
||||
|
||||
@ -11,79 +12,135 @@ type 'a point = xyz
|
||||
|
||||
type t = bohr point
|
||||
|
||||
external make : 'a point -> t = "%identity"
|
||||
external make_angstrom : 'a point -> angstrom point = "%identity"
|
||||
|
||||
|
||||
type axis = X | Y | Z
|
||||
(* Type:2 ends here *)
|
||||
|
||||
(* [[file:../coordinate.org::*~make~][~make~:2]] *)
|
||||
external make : 'a point -> t = "%identity"
|
||||
(* ~make~:2 ends here *)
|
||||
|
||||
let a_to_b a = Constants.a0_inv *. a
|
||||
(* [[file:../coordinate.org::*~make_angstrom~][~make_angstrom~:2]] *)
|
||||
external make_angstrom : 'a point -> angstrom point = "%identity"
|
||||
(* ~make_angstrom~:2 ends here *)
|
||||
|
||||
(* [[file:../coordinate.org::*~bohr_to_angstrom~][~bohr_to_angstrom~:2]] *)
|
||||
let b_to_a b = Constants.a0 *. b
|
||||
|
||||
let bohr_to_angstrom { x ; y ; z } =
|
||||
make
|
||||
{
|
||||
x = b_to_a x ;
|
||||
y = b_to_a y ;
|
||||
z = b_to_a z ;
|
||||
}
|
||||
make { x = b_to_a x ;
|
||||
y = b_to_a y ;
|
||||
z = b_to_a z ; }
|
||||
(* ~bohr_to_angstrom~:2 ends here *)
|
||||
|
||||
(* [[file:../coordinate.org::*~angstrom_to_bohr~][~angstrom_to_bohr~:2]] *)
|
||||
let a_to_b a = Constants.a0_inv *. a
|
||||
|
||||
let angstrom_to_bohr { x ; y ; z } =
|
||||
make
|
||||
{
|
||||
x = a_to_b x ;
|
||||
y = a_to_b y ;
|
||||
z = a_to_b z ;
|
||||
}
|
||||
|
||||
make { x = a_to_b x ;
|
||||
y = a_to_b y ;
|
||||
z = a_to_b z ; }
|
||||
(* ~angstrom_to_bohr~:2 ends here *)
|
||||
|
||||
(* [[file:../coordinate.org::*~zero~][~zero~:2]] *)
|
||||
let zero =
|
||||
make { x = 0. ; y = 0. ; z = 0. }
|
||||
|
||||
|
||||
(** Linear algebra *)
|
||||
let ( |. ) s { x ; y ; z } =
|
||||
make {
|
||||
x = s *. x ;
|
||||
y = s *. y ;
|
||||
z = s *. z ;
|
||||
}
|
||||
|
||||
let ( |+ ) { x = x1 ; y = y1 ; z = z1 } { x = x2 ; y = y2 ; z = z2 } =
|
||||
make {
|
||||
x = x1 +. x2 ;
|
||||
y = y1 +. y2 ;
|
||||
z = z1 +. z2 ;
|
||||
}
|
||||
|
||||
|
||||
let ( |- ) { x = x1 ; y = y1 ; z = z1 } { x = x2 ; y = y2 ; z = z2 } =
|
||||
make {
|
||||
x = x1 -. x2 ;
|
||||
y = y1 -. y2 ;
|
||||
z = z1 -. z2 ;
|
||||
}
|
||||
|
||||
|
||||
let neg a = -1. |. a
|
||||
|
||||
|
||||
let dot { x = x1 ; y = y1 ; z = z1 } { x = x2 ; y = y2 ; z = z2 } =
|
||||
x1 *. x2 +. y1 *. y2 +. z1 *. z2
|
||||
|
||||
|
||||
let norm u =
|
||||
sqrt ( dot u u )
|
||||
|
||||
make { x = 0. ; y = 0. ; z = 0. }
|
||||
(* ~zero~:2 ends here *)
|
||||
|
||||
(* [[file:../coordinate.org::*~get~][~get~:2]] *)
|
||||
let get axis { x ; y ; z } =
|
||||
match axis with
|
||||
| X -> x
|
||||
| Y -> y
|
||||
| Z -> z
|
||||
| Z -> z
|
||||
(* ~get~:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* #+begin_example
|
||||
* Coordinate.(
|
||||
* 2. |. { x=1. ; y=2. ; z=3. }
|
||||
* ) ;;
|
||||
* - : Coordinate.t = {Qcaml.Common.Coordinate.x = 2.; y = 4.; z = 6.}
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*Scale][Scale:2]] *)
|
||||
let ( |. ) s { x ; y ; z } =
|
||||
make { x = s *. x ;
|
||||
y = s *. y ;
|
||||
z = s *. z ; }
|
||||
(* Scale:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* #+begin_example
|
||||
* Coordinate.(
|
||||
* { x=1. ; y=2. ; z=3. } |+ { x=2. ; y=3. ; z=1. }
|
||||
* );;
|
||||
* - : Coordinate.t = {Qcaml.Common.Coordinate.x = 3.; y = 5.; z = 4.}
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*Add][Add:2]] *)
|
||||
let ( |+ )
|
||||
{ x = x1 ; y = y1 ; z = z1 }
|
||||
{ x = x2 ; y = y2 ; z = z2 } =
|
||||
make { x = x1 +. x2 ;
|
||||
y = y1 +. y2 ;
|
||||
z = z1 +. z2 ; }
|
||||
(* Add:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* #+begin_example
|
||||
* Coordinate.(
|
||||
* { x=1. ; y=2. ; z=3. } |- { x=2. ; y=3. ; z=1. }
|
||||
* );;
|
||||
* - : Coordinate.t = {Qcaml.Common.Coordinate.x = -1.; y = -1.; z = 2.}
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*Subtract][Subtract:2]] *)
|
||||
let ( |- )
|
||||
{ x = x1 ; y = y1 ; z = z1 }
|
||||
{ x = x2 ; y = y2 ; z = z2 } =
|
||||
make { x = x1 -. x2 ;
|
||||
y = y1 -. y2 ;
|
||||
z = z1 -. z2 ; }
|
||||
(* Subtract:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* #+begin_example
|
||||
* Coordinate.neg { x=1. ; y=2. ; z=3. } ;;
|
||||
* - : Coordinate.t = {Qcaml.Common.Coordinate.x = -1.; y = -2.; z = -3.}
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*Negative][Negative:2]] *)
|
||||
let neg a = -1. |. a
|
||||
(* Negative:2 ends here *)
|
||||
|
||||
(* [[file:../coordinate.org::*Dot product][Dot product:2]] *)
|
||||
let dot
|
||||
{ x = x1 ; y = y1 ; z = z1 }
|
||||
{ x = x2 ; y = y2 ; z = z2 } =
|
||||
x1 *. x2 +.
|
||||
y1 *. y2 +.
|
||||
z1 *. z2
|
||||
(* Dot product:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* $\ell{^2}$ norm of the vector. *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*Norm][Norm:2]] *)
|
||||
let norm u =
|
||||
sqrt ( dot u u )
|
||||
(* Norm:2 ends here *)
|
||||
|
||||
(* [[file:../coordinate.org::*Printers][Printers:2]] *)
|
||||
open Format
|
||||
let pp ppf c =
|
||||
fprintf ppf "@[@[%8.4f@] @[%8.4f@] @[%8.4f@]@]" c.x c.y c.z
|
||||
@ -94,4 +151,4 @@ let pp_bohr ppf c =
|
||||
let pp_angstrom ppf c =
|
||||
let c = bohr_to_angstrom c in
|
||||
fprintf ppf "@[(@[%10f@], @[%10f@], @[%10f@] Angs)@]" c.x c.y c.z
|
||||
|
||||
(* Printers:2 ends here *)
|
||||
|
||||
@ -1,10 +1,8 @@
|
||||
(** Type for coordinates in 3D space.
|
||||
|
||||
All operations on points are done in atomic units. Therefore,
|
||||
all coordinates are given in bohr and manipulated with this
|
||||
module.
|
||||
*)
|
||||
(* Type
|
||||
*
|
||||
* #+NAME: types *)
|
||||
|
||||
(* [[file:../coordinate.org::types][types]] *)
|
||||
type bohr
|
||||
type angstrom
|
||||
|
||||
@ -18,91 +16,117 @@ type 'a point = xyz
|
||||
|
||||
type t = bohr point
|
||||
|
||||
val make : 'a point -> t
|
||||
(** Creates a point in atomic units *)
|
||||
|
||||
val make_angstrom : 'a point -> angstrom point
|
||||
(** Creates a point in Angstrom *)
|
||||
|
||||
type axis = X | Y | Z
|
||||
(* types ends here *)
|
||||
|
||||
(* ~make~
|
||||
*
|
||||
* Creates a point in atomic units. *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*~make~][~make~:1]] *)
|
||||
val make : 'a point -> t
|
||||
(* ~make~:1 ends here *)
|
||||
|
||||
(* ~make_angstrom~
|
||||
*
|
||||
* Creates a point in angstrom. *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*~make_angstrom~][~make_angstrom~:1]] *)
|
||||
val make_angstrom : 'a point -> angstrom point
|
||||
(* ~make_angstrom~:1 ends here *)
|
||||
|
||||
(* ~bohr_to_angstrom~
|
||||
*
|
||||
* Converts a point in bohr to angstrom. *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*~bohr_to_angstrom~][~bohr_to_angstrom~:1]] *)
|
||||
val bohr_to_angstrom : bohr point -> angstrom point
|
||||
(** Converts a point in bohr to angstrom. *)
|
||||
(* ~bohr_to_angstrom~:1 ends here *)
|
||||
|
||||
(* ~angstrom_to_bohr~
|
||||
*
|
||||
* Converts a point in angstrom to bohr. *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*~angstrom_to_bohr~][~angstrom_to_bohr~:1]] *)
|
||||
val angstrom_to_bohr : angstrom point -> bohr point
|
||||
(** Converts a point in Angstrom to bohr. *)
|
||||
(* ~angstrom_to_bohr~:1 ends here *)
|
||||
|
||||
(* ~zero~
|
||||
*
|
||||
* ~zero~ = (0., 0., 0.) *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*~zero~][~zero~:1]] *)
|
||||
val zero : bohr point
|
||||
(** [zero = { x = 0. ; y=0. ; z=0. }] *)
|
||||
(* ~zero~:1 ends here *)
|
||||
|
||||
(* ~get~
|
||||
*
|
||||
* Extracts the projection of the coordinate on an axis.
|
||||
*
|
||||
* #+begin_example
|
||||
* Coordinate.(get Y { x=1. ; y=2. ; z=3. })
|
||||
* - float: 2.
|
||||
* #+end_example *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*~get~][~get~:1]] *)
|
||||
val get : axis -> bohr point -> float
|
||||
(** Extracts the projection of the coordinate on an axis.
|
||||
|
||||
Example:
|
||||
|
||||
[Coordinate.(get Y) { x=1. ; y=2. ; z=3. } -> 2.]
|
||||
|
||||
*)
|
||||
|
||||
(** {1 Vector operations} *)
|
||||
(* ~get~:1 ends here *)
|
||||
|
||||
(* Scale *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*Scale][Scale:1]] *)
|
||||
val ( |. ) : float -> t -> t
|
||||
(** Scale by a float.
|
||||
(* Scale:1 ends here *)
|
||||
|
||||
Example:
|
||||
|
||||
[ 2. |. { x=1. ; y=2. ; z=3. } -> { x=2. ; y=4. ; z=6. } ]
|
||||
|
||||
*)
|
||||
(* Add *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*Add][Add:1]] *)
|
||||
val ( |+ ) : t -> t -> t
|
||||
(** Add two vectors.
|
||||
(* Add:1 ends here *)
|
||||
|
||||
Example:
|
||||
|
||||
{[{ x=1. ; y=2. ; z=3. } |+ { x=2. ; y=3. ; z=1. } ->
|
||||
{ x=3. ; y=5. ; z=4. }]}
|
||||
|
||||
*)
|
||||
(* Subtract *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*Subtract][Subtract:1]] *)
|
||||
val ( |- ) : t -> t -> t
|
||||
(** Subtract two vectors.
|
||||
(* Subtract:1 ends here *)
|
||||
|
||||
Example:
|
||||
|
||||
{[{ x=1. ; y=2. ; z=3. } |- { x=2. ; y=3. ; z=1. } ->
|
||||
{ x=-1. ; y=-1. ; z=2. }]}
|
||||
|
||||
*)
|
||||
(* Negative *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*Negative][Negative:1]] *)
|
||||
val neg : t -> t
|
||||
(** Example:
|
||||
(* Negative:1 ends here *)
|
||||
|
||||
{[Coordinate.neg { x=1. ; y=2. ; z=-3. } ->
|
||||
{ x=-1. ; y=-2. ; z=3. }]}
|
||||
(* Dot product *)
|
||||
|
||||
*)
|
||||
|
||||
(* [[file:../coordinate.org::*Dot product][Dot product:1]] *)
|
||||
val dot : t -> t -> float
|
||||
(** Dot product. *)
|
||||
(* Dot product:1 ends here *)
|
||||
|
||||
(* Norm *)
|
||||
|
||||
|
||||
(* [[file:../coordinate.org::*Norm][Norm:1]] *)
|
||||
val norm : t -> float
|
||||
(** L{^2} norm of the vector. *)
|
||||
(* Norm:1 ends here *)
|
||||
|
||||
(* Printers
|
||||
*
|
||||
* Coordinates can be printed in bohr or angstrom. *)
|
||||
|
||||
|
||||
(** {2 Printers} *)
|
||||
|
||||
val pp: Format.formatter -> t -> unit
|
||||
|
||||
(* [[file:../coordinate.org::*Printers][Printers:1]] *)
|
||||
val pp : Format.formatter -> t -> unit
|
||||
val pp_bohr: Format.formatter -> t -> unit
|
||||
|
||||
val pp_angstrom : Format.formatter -> t -> unit
|
||||
|
||||
(* Printers:1 ends here *)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user